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RE: [abinit-forum] Need helps on GW calculation: A crash within screening main loop
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- From: GaoTao <gaotaoscu@hotmail.com>
- To: AB abinit <forum@abinit.org>
- Subject: RE: [abinit-forum] Need helps on GW calculation: A crash within screening main loop
- Date: Mon, 1 Jun 2009 01:29:42 +0800
- Importance: Normal
|
> Date: Tue, 13 May 2008 07:47:35 +0200 > To: forum@abinit.org > From: thanusit@kku.ac.th > Subject: [abinit-forum] Need helps on GW calculation: A crash within screening main loop > > Dear All > > I've tried to perform the GW corrections for GaP band structue. My > platform is Fedora 8.0 running on an Intel Core 2 Quad CPU with 4 Gb > of RAM. I firstly calculated the ground state density and the KSS file, > by using the parallelized Abinit 5.4.4(MPI version, prepared for a > x86_64_linux) and the Abinit 5.4.4(sequential version, prepared for a x86_64_ > linux), respectively. Both calculations were successfully completed. > > However, when I carried out the screening calculation using the parallelized > Abinit 5.4.4 with the pre-calculated KSS file, the program seemed to terminate > within the screening main loop at the start of the "cchi0" calculation of the > q point number 2. The error message at the end of the log file is as follows. > The > complete input and log files are listed below. (sorry if it's very lengthy) > > .................................................................... > cchi0 : enter > > use symmetries = 0 > use time reversal = F > spectral method = 0 > calculating chi0(q,omega,G,G") > > > cchi0 : reading wavefunctions from file > trying to allocate wavefunctions in real space > allocated > cchi0 : real space wavefunctions are now in memory > > calculation status ( 865 to be completed) : > cchi0 : ik = 1 / 865 is = 1 done by processor 0 > cchi0 : ik = 2 / 865 is = 1 done by processor 0 > > cchi0 : ERROR - > kp=k-q-G0 not found > ik = 3 k = 0.166667 0.166667 0.083333 > k-q = 0.250000 0.333333 0.083333 > -P-0000 > -P-0000 leave_n ew : decision taken to exit ... > ............................. ......................................... > > > Could anyone suggest how to get round this problem, please? > > I also have another question on the screening issue. Does Abinit need the > k-point > grid for screening calculations? > > Thank you very much. > > > Kind Regards, > Thanusit Burinprakhon > > > My Input file: (the commented lines are those used for the > GS and KSS calculations performed separatedly) > > ------------------------------------------------------------------------------------------------------ > #Input used to calculate GS density > > #kptopt1 1 > #nshiftk1 4 > #shiftk1 0.5 0.5 0.5 > # 0.5 0.0 0.0 > # 0.0 0.5 0.0 > # 0.0 0.0 0.5 > #ngkpt1 6 6 6 > #nband1 15 > #prtden1 1 > #iscf1 5 > #toldfe1 1.0d-8 > > --------------------------------- --------------------------------------------------------------------------- > ## calculation of kss file > > #kptopt 0 > #nkpt 29 > #kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 > # -8.33333333E-02 -1.66666667E-01 0.00000000E+00 > # -8.33333333E-02 -3.33333333E-01 0.00000000E+00 > # -1.66666667E-01 -2.50000000E-01 0.00000000E+00 > # -8.33333333E-02 -2.50000000E-01 8.33333333E-02 > # -8.33333333E-02 5.00000000E-01 0.00000000E+00 > # -1.66666667E-01 -4.16666667E-01 0.00000000E+00 > # -8.33333333E-02 -4.16666667E-01 8.33333333E-02 > # -2.50000000E-01 -3.33333333E-01 0.00000000E+00 > # -1.66666667E-01 -3.33333333E-01 8.33333333E-02 > # -8.33333333E-02 -3.33333333E-01 1.66666667E-01 > # -8.33333333E-02 3.33333333E-01 0.00000000E+00 > # -1.66666667E-01 4.16666667E-01 0.00000000E+00 > # -2.50000000E-01 5.00000000E-01 0.00000000E+00 > # -1.66666667E-01 5.00000000E -01 8.33333333E-02 > # -3.33333333E-01 -4.16666667E-01 0.000000 00E+00 > # -2.50000000E-01 -4.16666667E-01 8.33333333E-02 > # -1.66666667E-01 -4.16666667E-01 1.66666667E-01 > # -8.33333333E-02 -4.16666667E-01 2.50000000E-01 > # -8.33333333E-02 1.66666667E-01 0.00000000E+00 > # -1.66666667E-01 2.50000000E-01 0.00000000E+00 > # -2.50000000E-01 3.33333333E-01 0.00000000E+00 > # -3.33333333E-01 4.16666667E-01 0.00000000E+00 > # -4.16666667E-01 5.00000000E-01 0.00000000E+00 > # -3.33333333E-01 5.00000000E-01 8.33333333E-02 > # -2.50000000E-01 5.00000000E-01 1.66666667E-01 > # -8.33333333E-02 0.00000000E+00 0.00000000E+00 > # -2.50000000E-01 0.00000000E+00 0.00000000E+00 > # -4.16666667E-01 0.00000000E+00 0.00000000E+00 > > #istwfk 29*1 > #iscf -2 > #getden 1 > #tolwfr 1.0d-10 > #nband 310 > #nbandkss 300 > #nbdbuf 10 > #kssform 3 > ----------------------------------------------------------------------- ------------------------------------- > > ## Input for the Calculation of the screening > > # set off-core calculation > mkmem 0 > mkqmem 0 > mk1mem 0 > inclvkb 0 > > optdriver 3 > getkss 1 > nband 100 > ecutwfn 20.0 > ecuteps 20.0 > ppmfrq 16.7 eV > > #Common input parameters > ecut 100 > acell 3*10.2343 > rprim 0.0 0.5 0.5 > 0.5 0.0 0.5 > 0.5 0.5 0.0 > ntypat 2 > znucl 15 31 > natom 2 > typat 1 2 > xred > 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 > 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 > > toldfe 1.0d-8 > nstep 100 > diemac 12.0 > nsym 0 > symmorphi 0 > ixc 7 > prtvol 1 > -------------------------------------------------------------------------------------------------------------- > > Log file: > > -P-0001 leave_test : synchronization done... > ; -P-0002 leave_test : synchronization done... > -P-0003 leave_test : synchronization done... > ABINIT > > Give name for formatted input file: > GaP_LDA_gwa_conv-1-2.in > Give name for formatted output file: > GaP_LDA_gwa_conv-1-2.out > Give root name for generic input files: > GaP_LDA_gwa_conv-1-2i > Give root name for generic output files: > GaP_LDA_gwa_conv-1-2o > Give root name for generic temporary files: > GaP_LDA_gwa_conv-1-1\2 > -P-0000 leave_test : synchronization done... > > .Version 5.4.4 of ABINIT > .(MPI version, prepared for a x86_64_linux_UNKNOWN computer) > > .Copyright (C) 1998-2007 ABINIT group . > ABINIT comes with ABSOLUTELY NO WARRANTY. > It is free software, and you are welcome to redistribute it > under certain conditions (GNU General Public License, > see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt ). > > ABINIT is a project of the Universite Catholique de Louvain, > Corning Inc. and other collaborators, see > ~abinit/doc/developers/contributors.txt . > Please read ~abinit/doc/users/acknowledgments.html for suggested > acknowledgments of the ABINIT effort. > For more information, see http://www.abinit.org . > > .Starting date : Thu 8 May 2008. > > - input file -> GaP_LDA_gwa_conv-1-2.in > - output file -> GaP_LDA_gwa_conv-1-2.out > - root for input files -> GaP_LDA_gwa_conv-1-2i > - root for output files -> GaP_LDA_gwa_conv-1-2o > > instrng : 118 lines of input have been read > > iofn2 : Please give name of formatted atomic psp file > iofn2 : for atom type 1 , psp file is > /home/thanusit/Abinit_x64/psp/15-P.LDA.fhi > read the values zionpsp= 5.0 , pspcod= 6 , lmax= 3 > > iofn2 : Please give name of formatted atomic psp file > iofn2 : for atom type 2 , psp file is > /home /thanusit/Abinit_x64/psp/31-Ga-3d.LDA.fhi > read the values zionpsp= 13.0 , pspcod= 6 , lmax= 3 > > iofn2 : deduce mpsang = 4, n1xccc = 0. > -P-0000 leave_test : synchronization done... > > invars1m : enter jdtset= 0 > ingeo : takes atomic coordinates from input array xred > symspgr : the symmetry operation no. 1 is the identity > symaxes : the symmetry operation no. 2 is a 2-axis > symaxes : the symmetry operation no. 3 is a 2-axis > symaxes : the symmetry operation no. 4 is a 2-axis > symplanes : the symmetry operation no. 5 is a mirror plane > symspgr : the symmetry operation no. 6 is a -4 axis > symplanes : the symmetry operation no. 7 is a mirror plane > symspgr : the symmetry operation no. 8 is a -4 axis > symaxes : the symmetry operation no. 9 is a 3-axis > symaxes : the symmetry operation no. 10 is a 3-axis > symaxes : the symmetry operation no. 11 is a 3-axis > symaxes : the symmetry operation no. 12 is a 3-axis > symplanes : the symmetry operation no. 13 is a mirror plane > symspgr : the symmetry operation no. 14 is a -4 axis > symspgr : the symmetry operation no. 15 is a -4 axis > symplanes : the symmetry operation no. 16 is a mirror plane > symaxes : the symmetry operation no. 17 is a 3-axis > symaxes : the symmetry operation no. 18 is a 3-axis > symaxes : the symmetry operation no. 19 is a 3-axis > symaxes : the symmetry operation no. 20 is a 3-axis > symplanes : the symmetry operation no. 21 is a mirror plane > symplanes : the symmetry operation no. 22 is a mirror plane > symspgr : the symmetry operation no. 23 is a -4 axis > symspgr : the symmetry operation no. 24 is a -4 axis > symspgr : the symmetry operation no. 25 is a pure translation > symaxes : the symmetry operation no. 26 is a 2_1-axis > symaxes : the symmetry operation no. 27 is a 2_1-axis > symaxes : the symme try operation no. 28 is a 2-axis > symplanes : the symmetry operation no. 29 is a g plane > symspgr : the symmetry operation no. 30 is a -4 axis > symplanes : the symmetry operation no. 31 is a g plane > symspgr : the symmetry operation no. 32 is a -4 axis > symaxes : the symmetry operation no. 33 is a 3, 3_1 or 3_2 axis > symaxes : the symmetry operation no. 34 is a 3-axis > symaxes : the symmetry operation no. 35 is a 3, 3_1 or 3_2 axis > symaxes : the symmetry operation no. 36 is a 3-axis > symplanes : the symmetry operation no. 37 is a g plane > symspgr : the symmetry operation no. 38 is a -4 axis > symspgr : the symmetry operation no. 39 is a -4 axis > symplanes : the symmetry operation no. 40 is a mirror plane > symaxes : the symmetry operation no. 41 is a 3, 3_1 or 3_2 axis > symaxes : the symmetry operation no. 42 is a 3, 3_1 or 3_2 axis > symaxes : the symmetry operat ion no. 43 is a 3-axis > symaxes : the symmetry operation no. 44 is a 3-axis > symplanes : the symmetry operation no. 45 is a g plane > symplanes : the symmetry operation no. 46 is a g plane > symspgr : the symmetry operation no. 47 is a -4 axis > symspgr : the symmetry operation no. 48 is a -4 axis > symspgr : the symmetry operation no. 49 is a pure translation > symaxes : the symmetry operation no. 50 is a 2-axis > symaxes : the symmetry operation no. 51 is a 2_1-axis > symaxes : the symmetry operation no. 52 is a 2_1-axis > symplanes : the symmetry operation no. 53 is a g plane > symspgr : the symmetry operation no. 54 is a -4 axis > symplanes : the symmetry operation no. 55 is a g plane > symspgr : the symmetry operation no. 56 is a -4 axis > symaxes : the symmetry operation no. 57 is a 3, 3_1 or 3_2 axis > symaxes : the symmetry operation no. 58 is a 3-axis > syma xes : the symmetry operation no. 59 is a 3-axis > symaxes : th e symmetry operation no. 60 is a 3, 3_1 or 3_2 axis > symplanes : the symmetry operation no. 61 is a g plane > symspgr : the symmetry operation no. 62 is a -4 axis > symspgr : the symmetry operation no. 63 is a -4 axis > symplanes : the symmetry operation no. 64 is a g plane > symaxes : the symmetry operation no. 65 is a 3, 3_1 or 3_2 axis > symaxes : the symmetry operation no. 66 is a 3-axis > symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis > symaxes : the symmetry operation no. 68 is a 3-axis > symplanes : the symmetry operation no. 69 is a g plane > symplanes : the symmetry operation no. 70 is a mirror plane > symspgr : the symmetry operation no. 71 is a -4 axis > symspgr : the symmetry operation no. 72 is a -4 axis > symspgr : the symmetry operation no. 73 is a pure translation > symaxes : the symmetry operation no. 74 is a 2_1-axis > symaxes : the symmetry operation no. 75 is a 2-axis > symaxes : the symmetry operation no. 76 is a 2_1-axis > symplanes : the symmetry operation no. 77 is a g plane > symspgr : the symmetry operation no. 78 is a -4 axis > symplanes : the symmetry operation no. 79 is a mirror plane > symspgr : the symmetry operation no. 80 is a -4 axis > symaxes : the symmetry operation no. 81 is a 3, 3_1 or 3_2 axis > symaxes : the symmetry operation no. 82 is a 3, 3_1 or 3_2 axis > symaxes : the symmetry operation no. 83 is a 3-axis > symaxes : the symmetry operation no. 84 is a 3-axis > symplanes : the symmetry operation no. 85 is a g plane > symspgr : the symmetry operation no. 86 is a -4 axis > symspgr : the symmetry operation no. 87 is a -4 axis > symplanes : the symmetry operation no. 88 is a g plane > symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis > symaxes : the symmetry operation no. 90 i s a 3-axis > symaxes : the symmetry operation no. 91 is a 3-ax is > symaxes : the symmetry operation no. 92 is a 3, 3_1 or 3_2 axis > symplanes : the symmetry operation no. 93 is a g plane > symplanes : the symmetry operation no. 94 is a g plane > symspgr : the symmetry operation no. 95 is a -4 axis > symspgr : the symmetry operation no. 96 is a -4 axis > symspgr : spgroup= 216 F-4 3 m (=Td^2) > inkpts: Sum of 1 k point weights is 1.000000 > > inkpts : istwfk preprocessed, gives following first values (max. 6): 2 > distrb2: enter > mpi_enreg%parareel= 0 > mpi_enreg%paralbd= 0 > mpi_enreg%paral_compil_respfn= 0 > > distrb2: WARNING - > nproc= 4 >= nkpt= 1* nsppol= 1 > The number of processors is larger than nkpt. This is a waste. > distrb2: exit > > Symmetries : space group F-4 3 m (#216); Bravais cF (face-center cubic) > inkpts: Sum of 1 k point weights is 1.000000 > > inkpts : istwfk prep rocessed, gives following first values (max. 6): 2 > chkneu : initialized the occupation numbers for occopt= 1 > spin-unpolarized case : > 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 > For input ecut= 1.000000E+02 best grid ngfft= 72 72 72 > max ecut= 1.221205E+02 > getng: value of mgfft= 72 and nfft= 373248 > getng: values of ngfft(4),ngfft(5),ngfft(6) 73 73 72 > getmpw: optimal value of mpw= 6338 > > ge tdim_nloc : deduce lmnmax = 16, lnmax = 4, > lmnmaxso= 16, lnma xso= 4. > memory : analysis of memory needs > ================================================================================ > Values of the parameters that define the memory need of the present run > intxc = 0 ionmov = 0 iscf = 7 xclevel = > 1 > lmnmax = 4 lnmax = 4 mband = 100 mffmem = > 1 > P mgfft = 72 mkmem = 0 mpssoang= 4 mpw = > 6338 > mqgrid = 3001 natom = 2 nfft = 373248 nkpt = > 1 > nloalg = 4 nspden = 1 nspinor = 1 nsppol = > 1 > nsym = 24 n1xccc = 0 ntypat = 2 occopt = > 1 > ================================================================================ > P This job should need less than 113.211 Mbytes of memory. > Rough estimation (10% accuracy) of disk space for files : > WF disk file : 9.673 Mbytes ; DEN or POT disk file : 2.850 Mbytes. > mkmem==0 => use of 2 WF temporary disk files > ========================================= ======================================= > > Biggest array : f_fftgr(disk), with 45.5645 MBytes. > -P-0000 leave_test : synchronization done... > memana : allocated an array of 45.565 Mbytes, for testing purposes. > memana : allocated 113.211 Mbytes, for testing purposes. > The job will continue. > -outvars: echo values of preprocessed input variables -------- > acell 1.0234300000E+01 1.0234300000E+01 1.0234300000E+01 Bohr > amu 3.09737620E+01 6.97230000E+01 > diemac 1.20000000E+01 > ecut 1.00000000E+02 Hartree > ecuteps 2.00000000E+01 Hartree > ecutwfn 2.00000000E+01 Hartree > getkss 1 > inclvkb 0 > istwfk 2 > ixc 7 > P mkmem 0 > natom 2 > nband 100 > ngfft 72 72 72 > nkpt 1 > nstep 100 > nsym 24 > ntypat 2 > occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 > 2.000000 2.000000 2.000000 0.000000 0.000000 0. 000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000< BR>> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 > optdriver 3 > ppmfrq 6.13713720E-01 Hartree > prtvol 1 > rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01< BR>> 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 > 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 > spgroup 216 > symmorphi 0 > symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0 > -1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1 > -1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0 > 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 > -1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1 > 1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0 > 1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0 > -1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1 > 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 > 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1 > 0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1 > 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 > toldfe 1.00000000E-08 Hartree > typat 1 2 > xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 > 1.3539395821E+00 1.3539395821E+00 1.3539395821E+00 > xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E +00 > 2.5585750000E+00 2.5585750000E+00 2.5585750000E+00 > ; xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 > 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 > znucl 15.00000 31.00000 > > ================================================================================ > -P-0000 leave_test : synchronization done... > > chkinp: machine precision is 2.2204460492503131E-16 > > chkinp: Checking input parameters for consistency. > -P-0000 > -P-0000 > ================================================================================ > -P-0000 == DATASET 1 > ================================================================== > -P-0000 > dtsetcopy : copying area algalch the actual size (####) of the index (####) > differs from its standard size (####) > dtsetcopy : copying area kberry the actual size (####) of the index (####) > differs from its standard size (####) > dtsetcopy : allocated densty= T > dtset copy : copying area mixalch the actual size (####) of the index (####) > differs from its standard size (####) > dtsetcopy : copying area mixalch the actual size (####) of the index (####) > differs from its standard size (####) > dtsetcopy : copying area shiftk the actual size (####) of the index (####) > differs from its standard size (####) > > getdim_nloc : deduce lmnmax = 16, lnmax = 4, > lmnmaxso= 16, lnmaxso= 4. > SCREENING: Calculation of the susceptibility and dielectric matrices > > Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. > Reining. > Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent. > > > GW calculation type = 0 > > length of a real on this machine 8 ; dp= 8 > > zcut for avoiding poles in chi0 [eV] 0.100000 > Unit cell volume ucvol= 2.6798744E+02 bohr^3 > Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees > setshell s : ecut_trial= 20.00 > > setshells: WARNING - > The value ecutwfn= 0.200000E+02 given in the input file leads to > the same values for nshwfn and npwwfn as ecutwfn= 0.195996E+02 > This value will be adopted for the calculation. > > setshells : ecut_trial= 20.00 > > setshells: WARNING - > The value ecuteps= 0.200000E+02 given in the input file leads to > the same values for nsheps and npweps as ecuteps= 0.195996E+02 > This value will be adopted for the calculation. > > testlda : testing Kohn-Sham structure file GaP_LDA_gwa_conv-1-2i_KSS > > ----------------------------------------------- > KSS abinit double precision form > > generated by ABINIT 5.4.4 header version 53 > title of file: > Results from ABINIT code > Ab-initio plane waves calculation > > number of atomic species 2 > number of atoms 2 > number of ang mo m components 4 > number of symmetry operations 24 > number of plane waves 14859 > number of k-points 29 > number of bands 300 > number of spin polarisations 1 > ----------------------------------------------- > -P-0000 > -P-0000 screening : maximum band index for partially occupied states nbvw = > 0 nbcw = 100 > -P-0000 > > initmpi_gw : loop on k-points and spin done in parallel > > > rdkss : reading Kohn-Sham structure file GaP_LDA_gwa_conv-1-2i_KSS > Kohn Sham Structure double precision file > > > =============================================================================== > ECHO of the ABINIT file header > > First record : > .codvsn,headform,fform = 5.4.4 53 502 > > Second record : > bantot,intxc,ixc,natom = 8990 0 7 2 > ngfft(1:3),nkpt = 72 72 72 29 > nspden,nspinor = 1 1 > nsppol,nsym,np sp,ntypat = 1 24 2 2 > occopt,pertcase,usepaw = 1 0 0 > e cut,ecutdg,ecutsm = 1.0000000000E+02 1.0000000000E+02 > 0.0000000000E+00 > ecut_eff = 1.0000000000E+02 > qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 > 0.0000000000E+00 > rprimd(1:3,1) = 0.0000000000E+00 5.1171500000E+00 > 5.1171500000E+00 > rprimd(1:3,2) = 5.1171500000E+00 0.0000000000E+00 > 5.1171500000E+00 > rprimd(1:3,3) = 5.1171500000E+00 5.1171500000E+00 > 0.0000000000E+00 > stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 > 4.0000000000E-02 > > Third record : > istwfk= 1 1 1 1 1 1 1 1 1 1 1 1 > 1 1 1 1 1 1 1 1 1 1 1 1 > 1 1 1 1 1 > nband = 310 310 310 310 310 310 310 310 310 310 310 310 > 310 310 310 310 310 310 310 310 310 310 310 310 > 310 310 310 310 310 > npwarr=12675128191280212806128031281612797128051280912800 > 12791128031282012805128131279512789128131279412796 > 127881279212778128031278712780127951279812797< BR>> so_psp= 1 1 > symafm= > 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 > 1 > symrel= > 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 > 0 > -1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 > -1 > -1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 > 0 > 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 > -1 > -1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 > 1 > 1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 > 0 > 1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 > 0 > -1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 > 1 > 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 > 0 > 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 > 1 > 0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 > 1 > 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 > 0 > type = 1 2 > kptns = (max 50 k-points will be written) > 0.000000E+00 0.000000E+00 0.000000E+00 > -8.333333E-02 -1.666667E-01 0.000000E+00 > -8.333333 E-02 -3.333333E-01 0.000000E+00 > -1.666667E-01 -2.500000E-01 0 .000000E+00 > -8.333333E-02 -2.500000E-01 8.333333E-02 > -8.333333E-02 5.000000E-01 0.000000E+00 > -1.666667E-01 -4.166667E-01 0.000000E+00 > -8.333333E-02 -4.166667E-01 8.333333E-02 > -2.500000E-01 -3.333333E-01 0.000000E+00 > -1.666667E-01 -3.333333E-01 8.333333E-02 > -8.333333E-02 -3.333333E-01 1.666667E-01 > -8.333333E-02 3.333333E-01 0.000000E+00 > -1.666667E-01 4.166667E-01 0.000000E+00 > -2.500000E-01 5.000000E-01 0.000000E+00 > -1.666667E-01 5.000000E-01 8.333333E-02 > -3.333333E-01 -4.166667E-01 0.000000E+00 > -2.500000E-01 -4.166667E-01 8.333333E-02 > -1.666667E-01 -4.166667E-01 1.666667E-01 > -8.333333E-02 -4.166667E-01 2.500000E-01 > -8.333333E-02 1.666667E-01 0.000000E+00 > -1.666667E-01 2.500000E-01 0.000000E+00 > -2.500000E-01 3.333333E-01 0.000000E+00 > -3.333333E-01 4.166667E-01 0.000000E+00 > -4.166667E-01 5.000000E-01 0.000000E+00 > -3.333333E-01 5.000000E-01 8.333333E-02 > -2.500000E-01 5.000000E-01 1.666667E-01 > -8.333333E-02 0.000000E+00 0.000000E+00 > -2.500000E-01 0.000000E+00 0.000000E+00 > -4.166667E-01 0.000000E+00 0.000000E+00 > wtk = > 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 > 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 > 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 > occ = > 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 .00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0 0 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0 .00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.0 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.0 0 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0 .00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0. 00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 .00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 &g t; 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0 .00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0 0 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > ; 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.0 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0 .00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0. 00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 > tnons = > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.0000 00 0.000000 0.000000 > 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 > znucl= 15.00 31.00 > > Pseudopotential info : > title=phosphorus, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder > Perdew/Wang (1992), l= 2 local > znuclpsp= 15.00, zionpsp= 5.00, pspso= 0, pspdat= 21003, pspcod= 6, pspxc= > 7 > lmnmax = 4 > title=gallium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder > Perdew/Wang (1992), l= 0 local > znuclpsp= 31.00, zionpsp= 13.00, pspso= 0, pspdat= 11001, pspcod= 6, pspxc= > 7 > lmnmax = 4 > > Last record : > residm,etot,fermie= 9.993836E-11 -7.367971442354E+01 0.000000E+00 > xred = > 0.000000E+00 0.000000E+00 0.000000E+00 > 2.500000E-01 2.500000E-01 2.500000E-01 > End the ECHO of the ABINIT file header > > =============================================================================== > > Resul ts from ABINIT code > Ab-initio plane waves calculation > number of electrons 18 > number of symmetries without inversion 24 > number of bands 300 > number of plane waves 14859 > number of shells 793 > maximum angular momentum for PSPs+1 4 > > Symmorphic Space group : > > Rotations Translations > 1 0 0 0 1 0 0 0 1 0.0000000 0.0000000 0.0000000 > 0 -1 1 0 -1 0 1 -1 0 0.0000000 0.0000000 0.0000000 > -1 0 0 -1 0 1 -1 1 0 0.0000000 0.0000000 0.0000000 > 0 1 -1 1 0 -1 0 0 -1 0.0000000 0.0000000 0.0000000 > -1 0 0 -1 1 0 -1 0 1 0.0000000 0.0000000 0.0000000 > 0 -1 1 1 -1 0 0 -1 0 0.0000000 0.0000000 0.0000000 > 1 0 0 0 0 1 0 1 0 0.0000000 0.0000000 0.0000000 > 0 1 -1 0 0 -1 1 0 -1 0.0000000 0.0000000 0.0000000 > -1 0 1 -1 1 0 -1 0 0 0.0000000 0.0000000 0.0000000 > 0 -1 0 1 -1 0 0 -1 1 0.0000000 0.0000000 0.0000000 > 1 0 -1 0 0 -1 0 1 -1 0.0000000 0.0000000 0.0000000 > 0 1 0 0 0 1 1 0 0 0.0000000 0.0000000 0.0000 000 > 1 0 -1 0 1 -1 0 0 -1 0.0000000 0.0000000 0.0000000 > 0 -1 0 0 -1 1 1 -1 0 0.0000000 0.0000000 0.0000000 > -1 0 1 -1 0 0 -1 1 0 0.0000000 0.0000000 0.0000000 > 0 1 0 1 0 0 0 0 1 0.0000000 0.0000000 0.0000000 > 0 0 -1 0 1 -1 1 0 -1 0.0000000 0.0000000 0.0000000 > 1 -1 0 0 -1 1 0 -1 0 0.0000000 0.0000000 0.0000000 > 0 0 1 1 0 0 0 1 0 0.0000000 0.0000000 0.0000000 > -1 1 0 -1 0 0 -1 0 1 0.0000000 0.0000000 0.0000000 > 0 0 1 0 1 0 1 0 0 0.0000000 0.0000000 0.0000000 > 1 -1 0 0 -1 0 0 -1 1 0.0000000 0.0000000 0.0000000 > 0 0 -1 1 0 -1 0 1 -1 0.0000000 0.0000000 0.0000000 > -1 1 0 -1 0 1 -1 0 0 0.0000000 0.0000000 0.0000000 > > shell limit G-vectors [reduced coordinates] > > 1 1 1 ( 0 0 0) > 2 5 2 ( 1 0 0) 3 ( 0 0 1) 4 ( -1 -1 -1) 5 ( 0 1 > 0) > > 3 9 6 ( -1 0 0) 7 ( 0 0 -1) 8 ( 1 1 1) 9 ( 0 -1 > 0) > > 4 15 10 ( 1 1 0) 11 ( -1 -1 0) 12 ( -1 0 -1) 13 ( 1 0 > 1) > 14 ( 0 1 1) 15 ( 0 -1 -1)< BR>> 5 27 16 ( -1 1 0) 17 ( -1 -1 -2) 18 ( 1 1 2) 19 ( 1 -1 > 0) > 20 ( 1 2 1) 21 ( -1 -2 -1) 22 ( -1 0 1) 23 ( 1 0 > -1) > 24 ( 0 1 -1) 25 ( -2 -1 -1) 26 ( 0 -1 1) 27 ( 2 1 > 1) > > 6 39 28 ( 2 1 0) 29 ( -1 -1 1) 30 ( -2 -2 -1) 31 ( 1 2 > 0) > 32 ( -2 -1 -2) 33 ( -1 1 -1) 34 ( 2 0 1) 35 ( 1 0 > 2) > 36 ( 0 1 2) 37 ( 1 -1 -1) 38 ( 0 2 1) 39 ( -1 -2 > -2) > > 7 51 40 ( -1 -2 0) 41 ( 2 2 1) 42 ( 1 1 -1) 43 ( -2 -1 > 0) > 44 ( 1 -1 1) 45 ( 2 1 2) 46 ( -1 0 -2) 47 ( -2 0 > -1) > 48 ( 0 -2 -1) 49 ( 1 2 2) 50 ( 0 -1 -2) 51 ( -1 1 > 1) > > 8 55 52 ( 2 0 0) 53 ( 0 0 2) 54 ( -2 -2 -2) 55 ( 0 2 > 0) > > 9 59 56 ( -2 0 0) 57 ( 0 0 -2) 58 ( 2 2 2) 59 ( 0 -2 > 0) > > 10 65 60 ( 2 2 0) 61 ( -2 -2 0) 62 ( -2 0 -2) 63 ( 2 0 > 2) > 64 ( 0 2 2) 65 ( 0 -2 -2) > 11 77 66 ( -2 1 0) 67 ( -1 -1 -3) 68 ( 2 2 3) 69 ( 1 -2 > 0) > 70 ( 2 3 2) 71 ( -1 -3 -1) 72 ( -2 0 1) 73 ( 1 0 > -2) > 74 ( 0 1 -2) 75 ( -3 -1 -1) 76 ( 0 -2 1) 77 ( 3 2 > 2) > > 12 89 78 ( -1 2 0) 79 ( -2 -2 -3) 80 ( 1 1 3) 81 ( 2 -1 > 0) > 82 ( 1 3 1) 83 ( -2 -3 -2) 84 ( -1 0 2) 85 ( 2 0 > -1) > 86 ( 0 2 -1) 87 ( -3 -2 -2) 88 ( 0 -1 2) 89 ( 3 1 > 1) > > 13 113 90 ( 3 2 1) 91 ( -1 -2 1) 92 ( -3 -2 -1) 93 ( 1 2 > -1) > 94 ( -3 -1 -2) 95 ( -1 1 -2) 96 ( 3 1 2) 97 ( 1 -1 > 2) > 98 ( -2 -1 -3) 99 ( -2 1 -1) 100 ( 2 -1 1) 101 ( 2 1 > 3) > 102 ( 2 1 -1) 103 ( -2 -1 1) 104 ( -2 -3 -1) 105 ( 2 3 > 1) > 106 ( -1 1 2) 107 ( 1 -1 -2) 108 ( 1 3 2) 109 ( -1 -3 > -2) > 110 ( 1 2 3) 111 ( 1 -2 -1) 112 ( -1 2 1) 113 ( -1 -2 > -3) > > 14 125 114 ( 3 1 0) 115 ( -1 -1 2) 116 ( -3 -3 -2) 117 ( 1 3 > 0) > 118 ( -3 -2 -3) 119 ( -1 2 -1) 120 ( 3 0 1) 121 ( 1 0 > 3) > 122 ( 0 1 3) 123 ( 2 -1 -1) 124 ( 0 3 1) 1 25 ( -2 -3 > -3) > > 15 137 126 ( -1 -3 0) 127 ( 3 3 2) 128 ( 1 1 -2) 129 ( -3 -1 > 0) > 130 ( 1 -2 1) 131 ( 3 2 3) 132 ( -1 0 -3) 133 ( -3 0 > -1) > 134 ( 0 -3 -1) 135 ( 2 3 3) 136 ( 0 -1 -3) 137 ( -2 1 > 1) > > 16 141 138 ( 3 0 0) 139 ( 0 0 3) 140 ( -3 -3 -3) 141 ( 0 3 > 0) > > 17 145 142 ( -3 0 0) 143 ( 0 0 -3) 144 ( 3 3 3) 145 ( 0 -3 > 0) > > 18 157 146 ( 3 2 0) 147 ( -2 -2 1) 148 ( -3 -3 -1) 149 ( 2 3 > 0) > 150 ( -3 -1 -3) 151 ( -2 1 -2) 152 ( 3 0 2) 153 ( 2 0 > 3) > 154 ( 0 2 3) 155 ( 1 -2 -2) 156 ( 0 3 2) 157 ( -1 -3 > -3) > > 19 169 158 ( -2 -3 0) 159 ( 3 3 1) 160 ( 2 2 -1) 161 ( -3 -2 > 0) > 162 ( 2 -1 2) 163 ( 3 1 3) 164 ( -2 0 -3) 165 ( -3 0 > -2) > 166 ( 0 -3 -2) 167 ( 1 3 3) 168 ( 0 -2 -3) 169 ( -1 2 > 2) > > 20 181 170 ( -2 2 0) 171 ( -2 -2 -4) 172 ( 2 2 4) 173 ( 2 -2 > 0) > 174 ( 2 4 2) 175 ( -2 -4 -2) 176 ( -2 0 2) 177 ( 2 0 > -2) > 178 ( 0 2 -2) 179 ( -4 -2 -2) 180 ( 0 -2 2) 181 ( 4 2 > 2) > > 21 205 182 ( 4 2 1) 183 ( -1 -2 2) 184 ( -4 -3 -2) 185 ( 1 3 > -1) > 186 ( -4 -2 -3) 187 ( -1 2 -2) 188 ( 4 1 2) 189 ( 1 -1 > 3) > 190 ( -3 -2 -4) 191 ( -2 2 -1) 192 ( 3 -1 1) 193 ( 2 1 > 4) > 194 ( 3 1 -1) 195 ( -2 -1 2) 196 ( -3 -4 -2) 197 ( 2 4 > 1) > 198 ( -1 1 3) 199 ( 2 -1 -2) 200 ( 1 4 2) 201 ( -2 -4 > -3) > 202 ( 1 2 4) 203 ( 2 -2 -1) 204 ( -1 3 1) 205 ( -2 -3 > -4) > > 22 229 206 ( -2 2 1) 207 ( -1 -2 -4) 208 ( 2 3 4) 209 ( 1 -3 > -1) > 210 ( 2 4 3) 211 ( -1 -4 -2) 212 ( -2 1 2) 213 ( 1 -1 > -3) > 214 ( 3 4 2) 215 ( -2 -4 -1) 216 ( -3 -1 1) 217 ( 2 1 > -2) > 218 ( -3 1 -1) 219 ( -2 -1 -4) 220 ( 3 2 4) 221 ( 2 -2 > 1) > 222 ( -1 1 -3) 223 ( -4 -1 -2) 224 ( 1 -2 2) 225 ( 4 2 > 3) > 226 ( 1 2 -2) 227 ( -4 -2 -1) 228 ( -1 -3 1) 229 ( 4 3 > 2) > > 23 241 230 ( -3 1 0) 231 ( -1 -1 -4) 232 ( 3 3 4) 233 ( 1 -3 > 0) > 234 ( 3 4 3) 235 ( -1 -4 -1) 236 ( -3 0 1) 237 ( 1 0 > -3) > 238 ( 0 1 -3) 239 ( -4 -1 -1) 240 ( 0 -3 1) 241 ( 4 3 > 3) > > 24 247 242 ( 3 3 0) 243 ( -3 -3 0) 244 ( -3 0 -3) 245 ( 3 0 > 3) > 246 ( 0 3 3) 247 ( 0 -3 -3) > 25 259 248 ( -1 3 0) 249 ( -3 -3 -4) 250 ( 1 1 4) 251 ( 3 -1 > 0) > 252 ( 1 4 1) 253 ( -3 -4 -3) 254 ( -1 0 3) 255 ( 3 0 > -1) > 256 ( 0 3 -1) 257 ( -4 -3 -3) 258 ( 0 -1 3) 259 ( 4 1 > 1) > > 26 283 260 ( 4 3 1) 261 ( -2 -3 1) 262 ( -4 -3 -1) 263 ( 2 3 > -1) > 264 ( -4 -1 -3) 265 ( -2 1 -3) 266 ( 4 1 3) 267 ( 2 -1 > 3) > 268 ( -3 -1 -4) 269 ( -3 1 -2) 270 ( 3 -1 2) 271 ( 3 1 > 4) > 272 ( 3 2 -1) 273 ( -3 -2 1) 274 ( -3 -4 -1) 275 ( 3 4 > 1) > 276 ( -1 2 3) 277 ( 1 -2 -3) 278 ( 1 4 3) 279 ( -1 - 4 > -3) > 280 ( 1 3 4) 281 ( 1 -3 -2) 282 ( -1 3 2) 283 ( -1 -3 > -4) > > 27 295 284 ( 4 1 0) 285 ( -1 -1 3) 286 ( -4 -4 -3) 287 ( 1 4 > 0) > 288 ( -4 -3 -4) 289 ( -1 3 -1) 290 ( 4 0 1) 291 ( 1 0 > 4) > 292 ( 0 1 4) 293 ( 3 -1 -1) 294 ( 0 4 1) 295 ( -3 -4 > -4) > > 28 307 296 ( -1 -4 0) 297 ( 4 4 3) 298 ( 1 1 -3) 299 ( -4 -1 > 0) > 300 ( 1 -3 1) 301 ( 4 3 4) 302 ( -1 0 -4) 303 ( -4 0 > -1) > 304 ( 0 -4 -1) 305 ( 3 4 4) 306 ( 0 -1 -4) 307 ( -3 1 > 1) > > 29 319 308 ( 4 2 0) 309 ( -2 -2 2) 310 ( -4 -4 -2) 311 ( 2 4 > 0) > 312 ( -4 -2 -4) 313 ( -2 2 -2) 314 ( 4 0 2) 315 ( 2 0 > 4) > 316 ( 0 2 4) 317 ( 2 -2 -2) 318 ( 0 4 2) 319 ( -2 -4 > -4) > > 30 331 320 ( -2 -4 0) 321 ( 4 4 2) 322 ( 2 2 -2) 323 ( -4 -2 > 0) > 324 ( 2 -2 2) 325 ( 4 2 4) 326 ( -2 0 -4) 327 ( -4 0 > -2) > 328 ( 0 -4 -2) 329 ( 2 4 4) 330 ( 0 -2 -4) 331 ( -2 2 > 2) > > 31 33 5 332 ( 4 0 0) 333 ( 0 0 4) 334 ( -4 -4 -4) 335 ( 0 4 > 0) > > 32 339 336 ( -4 0 0) 337 ( 0 0 -4) 338 ( 4 4 4) 339 ( 0 -4 > 0) > > 33 351 340 ( -3 2 0) 341 ( -2 -2 -5) 342 ( 3 3 5) 343 ( 2 -3 > 0) > 344 ( 3 5 3) 345 ( -2 -5 -2) 346 ( -3 0 2) 347 ( 2 0 > -3) > 348 ( 0 2 -3) 349 ( -5 -2 -2) 350 ( 0 -3 2) 351 ( 5 3 > 3) > > 34 363 352 ( 4 3 0) 353 ( -3 -3 1) 354 ( -4 -4 -1) 355 ( 3 4 > 0) > 356 ( -4 -1 -4) 357 ( -3 1 -3) 358 ( 4 0 3) 359 ( 3 0 > 4) > 360 ( 0 3 4) 361 ( 1 -3 -3) 362 ( 0 4 3) 363 ( -1 -4 > -4) > > 35 375 364 ( -2 3 0) 365 ( -3 -3 -5) 366 ( 2 2 5) 367 ( 3 -2 > 0) > 368 ( 2 5 2) 369 ( -3 -5 -3) 370 ( -2 0 3) 371 ( 3 0 > -2) > 372 ( 0 3 -2) 373 ( -5 -3 -3) 374 ( 0 -2 3) 375 ( 5 2 > 2) > > 36 387 376 ( -3 -4 0) 377 ( 4 4 1) 378 ( 3 3 -1) 379 ( -4 -3 > 0) > 380 ( 3 -1 3) 381 ( 4 1 4) 382 ( -3 0 -4) 383 ( -4 0 > -3) > 384 ( 0 -4 -3) 385 ( 1 4 4) 386 ( 0 -3 -4) 387 ( -1 3 > 3) > > 37 411 388 ( -2 3 1) 389 ( -2 -3 -5) 390 ( 2 3 5) 391 ( 2 -3 > -1) > 392 ( 2 5 3) 393 ( -2 -5 -3) 394 ( -2 1 3) 395 ( 2 -1 > -3) > 396 ( 3 5 2) 397 ( -3 -5 -2) 398 ( -3 -1 2) 399 ( 3 1 > -2) > 400 ( -3 2 -1) 401 ( -3 -2 -5) 402 ( 3 2 5) 403 ( 3 -2 > 1) > 404 ( -1 2 -3) 405 ( -5 -2 -3) 406 ( 1 -2 3) 407 ( 5 2 > 3) > 408 ( 1 3 -2) 409 ( -5 -3 -2) 410 ( -1 -3 2) 411 ( 5 3 > 2) > > 38 435 412 ( 5 2 1) 413 ( -1 -2 3) 414 ( -5 -4 -3) 415 ( 1 4 > -1) > 416 ( -5 -3 -4) 417 ( -1 3 -2) 418 ( 5 1 2) 419 ( 1 -1 > 4) > 420 ( -4 -3 -5) 421 ( -2 3 -1) 422 ( 4 -1 1) 423 ( 2 1 > 5) > 424 ( 4 1 -1) 425 ( -2 -1 3) 426 ( -4 -5 -3) 427 ( 2 5 > 1) > 428 ( -1 1 4) 429 ( 3 -1 -2) 430 ( 1 5 2) 431 ( -3 -5 > -4) > 432 ( 1 2 5) 433 ( 3 -2 -1) 434 ( -1 4 1) 435 ( -3 -4 > -5) > > 39 459 436 ( -3 2 1) 437 ( -1 -2 -5) 438 ( 3 4 5) 439 ( 1 -4 > -1) > 440 ( 3 5 4) 441 ( -1 -5 -2) 442 ( -3 1 2) 443 ( 1 -1 > -4) > 444 ( 4 5 3) 445 ( -2 -5 -1) 446 ( -4 -1 1) 447 ( 2 1 > -3) > 448 ( -4 1 -1) 449 ( -2 -1 -5) 450 ( 4 3 5) 451 ( 2 -3 > 1) > 452 ( -1 1 -4) 453 ( -5 -1 -2) 454 ( 1 -3 2) 455 ( 5 3 > 4) > 456 ( 1 2 -3) 457 ( -5 -2 -1) 458 ( -1 -4 1) 459 ( 5 4 > 3) > > 40 471 460 ( -4 1 0) 461 ( -1 -1 -5) 462 ( 4 4 5) 463 ( 1 -4 > 0) > 464 ( 4 5 4) 465 ( -1 -5 -1) 466 ( -4 0 1) 467 ( 1 0 > -4) > 468 ( 0 1 -4) 469 ( -5 -1 -1) 470 ( 0 -4 1) 471 ( 5 4 > 4) > > 41 483 472 ( -1 4 0) 473 ( -4 -4 -5) 474 ( 1 1 5) 475 ( 4 -1 > 0) > 476 ( 1 5 1) 477 ( -4 -5 -4) 478 ( -1 0 4) 479 ( 4 0 > -1) > 480 ( 0 4 -1) 481 ( -5 -4 -4) 482 ( 0 -1 4) 483 ( 5 1 > 1) > > 42 507 484 ( 5 3 1) 485 ( -2 -3 2) 486 ( -5 -4 -2) 487 ( 2 4 > -1) > 488 ( -5 -2 -4) 489 ( -2 2 -3) 490 ( 5 1 3) 491 ( 2 -1 > 4) > 492 ( -4 -2 -5) 493 ( -3 2 -2) 494 ( 4 -1 2) 495 ( 3 1 > 5) > 496 ( 4 2 -1) 497 ( -3 -2 2) 498 ( -4 -5 -2) 499 ( 3 5 > 1) > 500 ( -1 2 4) 501 ( 2 -2 -3) 502 ( 1 5 3) 503 ( -2 -5 > -4) > 504 ( 1 3 5) 505 ( 2 -3 -2) 506 ( -1 4 2) 507 ( -2 -4 > -5) > > 43 531 508 ( -2 -4 1) 509 ( 5 4 2) 510 ( 2 3 -2) 511 ( -5 -3 > -1) > 512 ( 2 -2 3) 513 ( 5 2 4) 514 ( -2 1 -4) 515 ( -5 -1 > -3) > 516 ( 3 -2 2) 517 ( 4 2 5) 518 ( -3 -1 -5) 519 ( -4 1 > -2) > 520 ( -3 -5 -1) 521 ( 4 5 2) 522 ( 3 2 -2) 523 ( -4 -2 > 1) > 524 ( -1 -5 -3) 525 ( 2 5 4) 526 ( 1 -2 -4) 527 ( -2 2 > 3) > 528 ( 1 -4 -2) 529 ( 2 4 5) 530 ( -1 -3 -5) 531 ( -2 3 > 2) > > 44 537 532 ( 4 4 0) 533 ( -4 -4 0) 534 ( -4 0 -4) 535 ( 4 0 > 4) > 536 ( 0 4 4) 537 ( 0 -4 -4) > 45 549 538 ( 5 2 0) 539 ( -2 -2 3) 540 ( -5 -5 -3) 541 ( 2 5 > 0) > 542 ( -5 -3 -5) 543 ( -2 3 -2) 544 ( 5 0 2) 545 ( 2 0 > 5) > 546 ( 0 2 5) 547 ( 3 -2 -2) 548 ( 0 5 2) 549 ( -3 -5 > -5) > > 46 561 550 ( -2 -5 0) 551 ( 5 5 3) 552 ( 2 2 -3) 553 ( -5 -2 > 0) > 554 ( 2 -3 2) 555 ( 5 3 5) 556 ( -2 0 -5) 557 ( -5 0 > -2) > 558 ( 0 -5 -2) 559 ( 3 5 5) 560 ( 0 -2 -5) 561 ( -3 2 > 2) > > 47 573 562 ( 5 1 0) 563 ( -1 -1 4) 564 ( -5 -5 -4) 565 ( 1 5 > 0) > 566 ( -5 -4 -5) 567 ( -1 4 -1) 568 ( 5 0 1) 569 ( 1 0 > 5) > 570 ( 0 1 5) 571 ( 4 -1 -1) 572 ( 0 5 1) 573 ( -4 -5 > -5) > > 48 585 574 ( -1 -5 0) 575 ( 5 5 4) 576 ( 1 1 -4) 577 ( -5 -1 > 0) > 578 ( 1 -4 1) 579 ( 5 4 5) 580 ( -1 0 -5) 581 ( -5 0 > -1) > 582 ( 0 -5 -1) 583 ( 4 5 5) 584 ( 0 -1 -5) 585 ( -4 1 > 1) > > 49 609 586 ( 5 4 1) 587 ( -3 -4 1) 588 ( -5 -4 -1) 589 ( 3 4 > -1) > 590 ( -5 -1 -4) 591 ( -3 1 -4) 59 2 ( 5 1 4) 593 ( 3 -1 > 4) > 594 ( -4 -1 -5) 595 ( -4 1 -3) 596 ( 4 -1 3) 597 ( 4 1 > 5) > 598 ( 4 3 -1) 599 ( -4 -3 1) 600 ( -4 -5 -1) 601 ( 4 5 > 1) > 602 ( -1 3 4) 603 ( 1 -3 -4) 604 ( 1 5 4) 605 ( -1 -5 > -4) > 606 ( 1 4 5) 607 ( 1 -4 -3) 608 ( -1 4 3) 609 ( -1 -4 > -5) > > 50 621 610 ( 5 3 0) 611 ( -3 -3 2) 612 ( -5 -5 -2) 613 ( 3 5 > 0) > 614 ( -5 -2 -5) 615 ( -3 2 -3) 616 ( 5 0 3) 617 ( 3 0 > 5) > 618 ( 0 3 5) 619 ( 2 -3 -3) 620 ( 0 5 3) 621 ( -2 -5 > -5) > > 51 633 622 ( -3 3 0) 623 ( -3 -3 -6) 624 ( 3 3 6) 625 ( 3 -3 > 0) > 626 ( 3 6 3) 627 ( -3 -6 -3) 628 ( -3 0 3) 629 ( 3 0 > -3) > 630 ( 0 3 -3) 631 ( -6 -3 -3) 632 ( 0 -3 3) 633 ( 6 3 > 3) > > 52 645 634 ( -3 -5 0) 635 ( 5 5 2) 636 ( 3 3 -2) 637 ( -5 -3 > 0) > 638 ( 3 -2 3) 639 ( 5 2 5) 640 ( -3 0 -5) 641 ( -5 0 > -3) > 642 ( 0 -5 - 3) 643 ( 2 5 5) 644 ( 0 -3 -5) 645 ( -2 3 > 3) > > ; 53 649 646 ( 5 0 0) 647 ( 0 0 5) 648 ( -5 -5 -5) 649 ( 0 5 > 0) > > 54 653 650 ( -5 0 0) 651 ( 0 0 -5) 652 ( 5 5 5) 653 ( 0 -5 > 0) > > 55 677 654 ( -3 3 1) 655 ( -2 -3 -6) 656 ( 3 4 6) 657 ( 2 -4 > -1) > 658 ( 3 6 4) 659 ( -2 -6 -3) 660 ( -3 1 3) 661 ( 2 -1 > -4) > 662 ( 4 6 3) 663 ( -3 -6 -2) 664 ( -4 -1 2) 665 ( 3 1 > -3) > 666 ( -4 2 -1) 667 ( -3 -2 -6) 668 ( 4 3 6) 669 ( 3 -3 > 1) > 670 ( -1 2 -4) 671 ( -6 -2 -3) 672 ( 1 -3 3) 673 ( 6 3 > 4) > 674 ( 1 3 -3) 675 ( -6 -3 -2) 676 ( -1 -4 2) 677 ( 6 4 > 3) > > 56 701 678 ( -2 4 1) 679 ( -3 -4 -6) 680 ( 2 3 6) 681 ( 3 -3 > -1) > 682 ( 2 6 3) 683 ( -3 -6 -4) 684 ( -2 1 4) 685 ( 3 -1 > -3) > 686 ( 3 6 2) 687 ( -4 -6 -3) 688 ( -3 -1 3) 689 ( 4 1 > -2) > 690 ( -3 3 -1) 691 ( -4 -3 -6) 692 ( 3 2 6) 693 ( 4 -2 > 1) > 694 ( -1 3 -3) 695 ( -6 -3 -4) 696 ( 1 -2 4) 697 ( 6 2 > 3) > 698 ( 1 4 -2) 699 ( -6 -4 -3) 700 ( -1 -3 3) 701 ( 6 3 > 2) > > 57 713 702 ( -4 2 0) 703 ( -2 -2 -6) 704 ( 4 4 6) 705 ( 2 -4 > 0) > 706 ( 4 6 4) 707 ( -2 -6 -2) 708 ( -4 0 2) 709 ( 2 0 > -4) > 710 ( 0 2 -4) 711 ( -6 -2 -2) 712 ( 0 -4 2) 713 ( 6 4 > 4) > > 58 725 714 ( -2 4 0) 715 ( -4 -4 -6) 716 ( 2 2 6) 717 ( 4 -2 > 0) > 718 ( 2 6 2) 719 ( -4 -6 -4) 720 ( -2 0 4) 721 ( 4 0 > -2) > 722 ( 0 4 -2) 723 ( -6 -4 -4) 724 ( 0 -2 4) 725 ( 6 2 > 2) > > 59 749 726 ( 6 4 2) 727 ( -2 -4 2) 728 ( -6 -4 -2) 729 ( 2 4 > -2) > 730 ( -6 -2 -4) 731 ( -2 2 -4) 732 ( 6 2 4) 733 ( 2 -2 > 4) > 734 ( -4 -2 -6) 735 ( -4 2 -2) 736 ( 4 -2 2) 737 ( 4 2 > 6) > 738 ( 4 2 -2) 739 ( -4 -2 2) 740 ( -4 -6 -2) 741 ( 4 6 > 2) > 742 ( -2 2 4) 743 ( 2 -2 -4) 744 ( 2 6 4) 745 ( -2 -6 > -4) > 746 ( 2 4 6) 747 ( 2 -4 -2) 748 ( -2 4 2) 749 ( -2 -4 > -6) > > 60 761 750 ( 5 4 0) 751 ( -4 -4 1) 752 ( -5 -5 -1) 753 ( 4 5 > 0) > 754 ( -5 -1 -5) 755 ( -4 1 -4) 756 ( 5 0 4) 757 ( 4 0 > 5) > 758 ( 0 4 5) 759 ( 1 -4 -4) 760 ( 0 5 4) 761 ( -1 -5 > -5) > > 61 773 762 ( -4 -5 0) 763 ( 5 5 1) 764 ( 4 4 -1) 765 ( -5 -4 > 0) > 766 ( 4 -1 4) 767 ( 5 1 5) 768 ( -4 0 -5) 769 ( -5 0 > -4) > 770 ( 0 -5 -4) 771 ( 1 5 5) 772 ( 0 -4 -5) 773 ( -1 4 > 4) > > 62 797 774 ( 6 2 1) 775 ( -1 -2 4) 776 ( -6 -5 -4) 777 ( 1 5 > -1) > 778 ( -6 -4 -5) 779 ( -1 4 -2) 780 ( 6 1 2) 781 ( 1 -1 > 5) > 782 ( -5 -4 -6) 783 ( -2 4 -1) 784 ( 5 -1 1) 785 ( 2 1 > 6) > 786 ( 5 1 -1) 787 ( -2 -1 4) 788 ( -5 -6 -4) 789 ( 2 6 > 1) > 790 ( -1 1 5) 791 ( 4 -1 -2) 792 ( 1 6 2) 793 ( -4 -6 > -5) > 794 ( 1 2 6) 795 ( 4 -2 -1) 796 ( -1 5 1) 797 ( -4 -5 > -6) > > 63 821 798 ( -4 2 1) 799 ( -1 -2 -6) 800 ( 4 5 6) 801 ( 1 -5 > -1) > 802 ( 4 6 5) 803 ( -1 -6 -2) 804 ( -4 1 2) 805 ( 1 -1 > -5) > 806 ( 5 6 4) 807 ( -2 -6 -1) 808 ( -5 -1 1) 809 ( 2 1 > -4) > 810 ( -5 1 -1) 811 ( -2 -1 -6) 812 ( 5 4 6) 813 ( 2 -4 > 1) > 814 ( -1 1 -5) 815 ( -6 -1 -2) 816 ( 1 -4 2) 817 ( 6 4 > 5) > 818 ( 1 2 -4) 819 ( -6 -2 -1) 820 ( -1 -5 1) 821 ( 6 5 > 4) > > 64 845 822 ( 6 3 1) 823 ( -2 -3 3) 824 ( -6 -5 -3) 825 ( 2 5 > -1) > 826 ( -6 -3 -5) 827 ( -2 3 -3) 828 ( 6 1 3) 829 ( 2 -1 > 5) > 830 ( -5 -3 -6) 831 ( -3 3 -2) 832 ( 5 -1 2) 833 ( 3 1 > 6) > 834 ( 5 2 -1) 835 ( -3 -2 3) 836 ( -5 -6 -3) 837 ( 3 6 > 1) > 838 ( -1 2 5) 839 ( 3 -2 -3) 840 ( 1 6 3) 841 ( -3 -6 > -5) > 842 ( 1 3 6) 843 ( 3 -3 -2) 844 ( -1 5 2) 845 ( -3 -5 > -6) > > 65 869 846 ( -2 -5 1) 847 ( 6 5 3) 848 ( 2 3 -3) 849 ( -6 -3 > -1) > 850 ( 2 -3 3) 851 ( 6 3 5) 852 ( -2 1 -5) 853 ( -6 -1 > -3) > 854 ( 3 -3 2) 855 ( 5 3 6) 856 ( -3 - 1 -6) 857 ( -5 1 > -2) > 858 ( -3 -6 -1) 859 ( 5 6 3) 860 ( 3 2 -3) 861 ( -5 -2 > 1) > 862 ( -1 -6 -3) 863 ( 3 6 5) 864 ( 1 -2 -5) 865 ( -3 2 > 3) > 866 ( 1 -5 -2) 867 ( 3 5 6) 868 ( -1 -3 -6) 869 ( -3 3 > 2) > > 66 881 870 ( -5 1 0) 871 ( -1 -1 -6) 872 ( 5 5 6) 873 ( 1 -5 > 0) > 874 ( 5 6 5) 875 ( -1 -6 -1) 876 ( -5 0 1) 877 ( 1 0 > -5) > 878 ( 0 1 -5) 879 ( -6 -1 -1) 880 ( 0 -5 1) 881 ( 6 5 > 5) > > 67 893 882 ( -1 5 0) 883 ( -5 -5 -6) 884 ( 1 1 6) 885 ( 5 -1 > 0) > 886 ( 1 6 1) 887 ( -5 -6 -5) 888 ( -1 0 5) 889 ( 5 0 > -1) > 890 ( 0 5 -1) 891 ( -6 -5 -5) 892 ( 0 -1 5) 893 ( 6 1 > 1) > > 68 917 894 ( 6 4 1) 895 ( -3 -4 2) 896 ( -6 -5 -2) 897 ( 3 5 > -1) > 898 ( -6 -2 -5) 899 ( -3 2 -4) 900 ( 6 1 4) 901 ( 3 -1 > 5) > 902 ( -5 -2 -6) 903 ( -4 2 -3) 904 ( 5 -1 3) 905 ( 4 1 > 6) > 906 ( 5 3 -1) 907 ( -4 -3 2) 908 ( -5 -6 -2) 909 ( 4 6 > 1) > 910 ( -1 3 5) 911 ( 2 -3 -4) 912 ( 1 6 4) 913 ( -2 -6 > -5) > 914 ( 1 4 6) 915 ( 2 -4 -3) 916 ( -1 5 3) 917 ( -2 -5 > -6) > > 69 941 918 ( -3 -5 1) 919 ( 6 5 2) 920 ( 3 4 -2) 921 ( -6 -4 > -1) > 922 ( 3 -2 4) 923 ( 6 2 5) 924 ( -3 1 -5) 925 ( -6 -1 > -4) > 926 ( 4 -2 3) 927 ( 5 2 6) 928 ( -4 -1 -6) 929 ( -5 1 > -3) > 930 ( -4 -6 -1) 931 ( 5 6 2) 932 ( 4 3 -2) 933 ( -5 -3 > 1) > 934 ( -1 -6 -4) 935 ( 2 6 5) 936 ( 1 -3 -5) 937 ( -2 3 > 4) > 938 ( 1 -5 -3) 939 ( 2 5 6) 940 ( -1 -4 -6) 941 ( -2 4 > 3) > > 70 953 942 ( 6 2 0) 943 ( -2 -2 4) 944 ( -6 -6 -4) 945 ( 2 6 > 0) > 946 ( -6 -4 -6) 947 ( -2 4 -2) 948 ( 6 0 2) 949 ( 2 0 > 6) > 950 ( 0 2 6) 951 ( 4 -2 -2) 952 ( 0 6 2) 953 ( -4 -6 > -6) > > 71 965 954 ( -2 -6 0) 955 ( 6 6 4) 956 ( 2 2 -4) 957 ( -6 -2 > 0 ) > 958 ( 2 -4 2) 959 ( 6 4 6) 960 ( -2 0 -6) 961 ( -6 0 > ; -2) > 962 ( 0 -6 -2) 963 ( 4 6 6) 964 ( 0 -2 -6) 965 ( -4 2 > 2) > > 72 977 966 ( 6 1 0) 967 ( -1 -1 5) 968 ( -6 -6 -5) 969 ( 1 6 > 0) > 970 ( -6 -5 -6) 971 ( -1 5 -1) 972 ( 6 0 1) 973 ( 1 0 > 6) > 974 ( 0 1 6) 975 ( 5 -1 -1) 976 ( 0 6 1) 977 ( -5 -6 > -6) > > 73 989 978 ( 6 3 0) 979 ( -3 -3 3) 980 ( -6 -6 -3) 981 ( 3 6 > 0) > 982 ( -6 -3 -6) 983 ( -3 3 -3) 984 ( 6 0 3) 985 ( 3 0 > 6) > 986 ( 0 3 6) 987 ( 3 -3 -3) 988 ( 0 6 3) 989 ( -3 -6 > -6) > > 74 1001 990 ( -4 3 0) 991 ( -3 -3 -7) 992 ( 4 4 7) 993 ( 3 -4 > 0) > 994 ( 4 7 4) 995 ( -3 -7 -3) 996 ( -4 0 3) 997 ( 3 0 > -4) > 998 ( 0 3 -4) 999 ( -7 -3 -3) 1000 ( 0 -4 3) 1001 ( 7 4 > 4) > > 75 1013 1002 ( -3 4 0) 1003 ( -4 -4 -7) 1004 ( 3 3 7) 1005 ( 4 -3 > 0) > 1006 ( 3 7 3) 1007 ( -4 -7 -4) 1008 ( -3 0 4) 1009 ( 4 0 > -3) > 1010 ( 0 4 -3) 1 011 ( -7 -4 -4) 1012 ( 0 -3 4) 1013 ( 7 3 > 3) > > 76 1025 1014 ( -3 -6 0) 1015 ( 6 6 3) 1016 ( 3 3 -3) 1017 ( -6 -3 > 0) > 1018 ( 3 -3 3) 1019 ( 6 3 6) 1020 ( -3 0 -6) 1021 ( -6 0 > -3) > 1022 ( 0 -6 -3) 1023 ( 3 6 6) 1024 ( 0 -3 -6) 1025 ( -3 3 > 3) > > 77 1037 1026 ( -1 -6 0) 1027 ( 6 6 5) 1028 ( 1 1 -5) 1029 ( -6 -1 > 0) > 1030 ( 1 -5 1) 1031 ( 6 5 6) 1032 ( -1 0 -6) 1033 ( -6 0 > -1) > 1034 ( 0 -6 -1) 1035 ( 5 6 6) 1036 ( 0 -1 -6) 1037 ( -5 1 > 1) > > 78 1043 1038 ( 5 5 0) 1039 ( -5 -5 0) 1040 ( -5 0 -5) 1041 ( 5 0 > 5) > 1042 ( 0 5 5) 1043 ( 0 -5 -5) > 79 1067 1044 ( -3 4 1) 1045 ( -3 -4 -7) 1046 ( 3 4 7) 1047 ( 3 -4 > -1) > 1048 ( 3 7 4) 1049 ( -3 -7 -4) 1050 ( -3 1 4) 1051 ( 3 -1 > -4) > 1052 ( 4 7 3) 1053 ( -4 -7 -3) 1054 ( -4 -1 3) 1055 ( 4 1 > -3) > 1056 ( -4 3 -1) 1057 ( -4 -3 -7) 1058 ( 4 3 7) 1059 ( 4 -3 > 1) > 1060 ( -1 3 -4) 1061 ( -7 -3 -4) 1062 ( 1 - 3 4) 1063 ( 7 3 > 4) > 1064 ( 1 4 -3) 1065 ( -7 -4 -3) 1066 ( -1 -4 3) 1067 ( 7 4 > 3) > > 80 1091 1068 ( -4 3 1) 1069 ( -2 -3 -7) 1070 ( 4 5 7) 1071 ( 2 -5 > -1) > 1072 ( 4 7 5) 1073 ( -2 -7 -3) 1074 ( -4 1 3) 1075 ( 2 -1 > -5) > 1076 ( 5 7 4) 1077 ( -3 -7 -2) 1078 ( -5 -1 2) 1079 ( 3 1 > -4) > 1080 ( -5 2 -1) 1081 ( -3 -2 -7) 1082 ( 5 4 7) 1083 ( 3 -4 > 1) > 1084 ( -1 2 -5) 1085 ( -7 -2 -3) 1086 ( 1 -4 3) 1087 ( 7 4 > 5) > 1088 ( 1 3 -4) 1089 ( -7 -3 -2) 1090 ( -1 -5 2) 1091 ( 7 5 > 4) > > 81 1115 1092 ( 6 5 1) 1093 ( -4 -5 1) 1094 ( -6 -5 -1) 1095 ( 4 5 > -1) > 1096 ( -6 -1 -5) 1097 ( -4 1 -5) 1098 ( 6 1 5) 1099 ( 4 -1 > 5) > 1100 ( -5 -1 -6) 1101 ( -5 1 -4) 1102 ( 5 -1 4) 1103 ( 5 1 > 6) > 1104 ( 5 4 -1) 1105 ( -5 -4 1) 1106 ( -5 -6 -1) 1107 ( 5 6 > 1) > 1108 ( -1 4 5) 1109 ( 1 -4 -5) 1110 ( 1 6 5) 1111 ( -1 -6 > -5) > 1112 ( 1 5 6) 1113 ( 1 -5 -4) 1114 ( -1 5 4) 1115 ( -1 -5 > -6) > > 82 1139 1116 ( -2 5 1) 1117 ( -4 -5 -7) 1118 ( 2 3 7) 1119 ( 4 -3 > -1) > 1120 ( 2 7 3) 1121 ( -4 -7 -5) 1122 ( -2 1 5) 1123 ( 4 -1 > -3) > 1124 ( 3 7 2) 1125 ( -5 -7 -4) 1126 ( -3 -1 4) 1127 ( 5 1 > -2) > 1128 ( -3 4 -1) 1129 ( -5 -4 -7) 1130 ( 3 2 7) 1131 ( 5 -2 > 1) > 1132 ( -1 4 -3) 1133 ( -7 -4 -5) 1134 ( 1 -2 5) 1135 ( 7 2 > 3) > 1136 ( 1 5 -2) 1137 ( -7 -5 -4) 1138 ( -1 -3 4) 1139 ( 7 3 > 2) > > 83 1151 > 84 1163 > 85 1187 > 86 1211 > 87 1215 > 88 1219 > 89 1231 > 90 1243 > 91 1267 > 92 1291 > 93 1315 > 94 1339 > 95 1363 > 96 1387 > 97 1411 > 98 1423 > 99 1435 > 100 1447 > 101 1459 > 102 1471 > 103 1483 > 104 1495 > 105 1519 > 106 1543 > 107 1567 > 108 1591 > 109 1603 > 110 1615 > 1 11 1627 > 112 1639 > 113 1651 > 114 1663 > 115 1687 > 116 1699 > 117 1711 > 118 1735 > 119 1759 > 120 1783 > 121 1807 > 122 1819 > 123 1825 > 124 1837 > 125 1841 > 126 1845 > 127 1869 > 128 1893 > 129 1917 > 130 1929 > 131 1941 > 132 1965 > 133 1989 > 134 2013 > 135 2037 > 136 2061 > 137 2085 > 138 2109 > 139 2121 > 140 2133 > 141 2145 > 142 2157 > 143 2181 > 144 2205 > 145 2229 > 146 2253 > 147 2277 > 148 2289 > 149 2301 > 150 2313 > 151 2325 > 152 2337 > 153 2349 > 154 2373 > 155 2397 > 156 2409 > 157 2421 > 158 2433 > 159 2445 > 160 2457 > 161 2469 > 162 2493 > 163 2517 > 164 2541 > 165 2565 > 166 2589 > 167 2613 > 168 2637 > 169 2 661 > 170 2685 > 171 2697 > 172 2709 > 173 2721 > 174 2733 > 175 2737 > 176 2741 > 177 2765 > 178 2789 > 179 2813 > 180 2837 > 181 2843 > 182 2867 > 183 2891 > 184 2903 > 185 2927 > 186 2951 > 187 2975 > 188 2999 > 189 3023 > 190 3047 > 191 3071 > 192 3083 > 193 3095 > 194 3107 > 195 3119 > 196 3143 > 197 3155 > 198 3167 > 199 3191 > 200 3215 > 201 3239 > 202 3263 > 203 3287 > 204 3299 > 205 3311 > 206 3323 > 207 3335 > 208 3359 > 209 3383 > 210 3395 > 211 3407 > 212 3419 > 213 3431 > 214 3455 > 215 3479 > 216 3503 > 217 3527 > 218 3539 > 219 3551 > 220 3575 > 221 3599 > 222 3623 > 223 3647 > 224 3659 > 225 3671 > 226 3683 > 227 3695 > 228 3719 > 229 3743 > 230 3767 > 231 3779< BR>> 232 3791 > 233 3815 > 234 3839 > 235 3843 > 236 3847 > 237 3859 > 238 3871 > 239 3883 > 240 3895 > 241 3919 > 242 3943 > 243 3967 > 244 3991 > 245 4015 > 246 4039 > 247 4063 > 248 4087 > 249 4111 > 250 4123 > 251 4135 > 252 4159 > 253 4183 > 254 4207 > 255 4231 > 256 4255 > 257 4279 > 258 4285 > 259 4309 > 260 4333 > 261 4357 > 262 4381 > 263 4405 > 264 4429 > 265 4453 > 266 4477 > 267 4489 > 268 4501 > 269 4513 > 270 4525 > 271 4549 > 272 4573 > 273 4585 > 274 4597 > 275 4609 > 276 4621 > 277 4633 > 278 4645 > 279 4657 > 280 4669 > 281 4693 > 282 4705 > 283 4717 > 284 4741 > 285 4765 > 286 4789 > 287 4813 > 288 4837 > 289 4861 & gt; 290 4885 > 291 4909 > 292 4933 > 293 4957 > 294 4969 > 295 4981 > 296 5005 > 297 5029 > 298 5041 > 299 5053 > 300 5065 > 301 5077 > 302 5089 > 303 5101 > 304 5113 > 305 5137 > 306 5161 > 307 5173 > 308 5185 > 309 5209 > 310 5233 > 311 5257 > 312 5281 > 313 5305 > 314 5329 > 315 5353 > 316 5377 > 317 5401 > 318 5425 > 319 5449 > 320 5473 > 321 5497 > 322 5521 > 323 5525 > 324 5529 > 325 5553 > 326 5577 > 327 5589 > 328 5601 > 329 5613 > 330 5625 > 331 5649 > 332 5673 > 333 5697 > 334 5721 > 335 5745 > 336 5769 > 337 5793 > 338 5817 > 339 5841 > 340 5865 > 341 5889 > 342 5913 > 343 5937 > 344 5961 > 345 5985 > 346 5997 > 347 6009 > 348 6021 > 349 6033 > 350 6057 > 351 6081 > 352 6093 > 353 6105 > 354 6111 > 355 6123 > 356 6135 > 357 6159 > 358 6183 > 359 6195 > 360 6207 > 361 6231 > 362 6243 > 363 6255 > 364 6279 > 365 6303 > 366 6315 > 367 6327 > 368 6351 > 369 6375 > 370 6399 > 371 6423 > 372 6435 > 373 6447 > 374 6459 > 375 6471 > 376 6495 > 377 6519 > 378 6543 > 379 6567 > 380 6591 > 381 6615 > 382 6627 > 383 6639 > 384 6663 > 385 6687 > 386 6711 > 387 6735 > 388 6747 > 389 6759 > 390 6783 > 391 6807 > 392 6831 > 393 6855 > 394 6867 > 395 6879 > 396 6903 > 397 6927 > 398 6951 > 399 6975 > 400 6987 > 401 6999 > 402 7023 > 403 7047 > 404 7071 > 405 7095 > 406 7119 > 407 7143 > 408 7167 > 409 7191 > 410 7215 > 411 7239 > 412 7243 > 413 7247 > 414 7259 > 415 7271 > 416 7283 > 417 7295 > 418 7319 > 419 7343 > 420 7367 > 421 7391 > 422 7415 > 423 7439 > 424 7463 > 425 7487 > 426 7511 > 427 7535 > 428 7559 > 429 7583 > 430 7607 > 431 7631 > 432 7655 > 433 7679 > 434 7703 > 435 7727 > 436 7739 > 437 7751 > 438 7775 > 439 7799 > 440 7811 > 441 7823 > 442 7835 > 443 7847 > 444 7859 > 445 7871 > 446 7883 > 447 7895 > 448 7919 > 449 7943 > 450 7955 > 451 7967 > 452 7991 > 453 8003 > 454 8027 > 455 8051 > 456 8075 > 457 8099 > 458 8123 > 459 8147 > 460 8171 > 461 8195 > 462 8219 > 463 8243 > 464 8267 > 465 8291 > 466 8303 > 467 8315 > 468 832 7 > 469 8339 > 470 8351 > 471 8363 > 472 8369 > 473 8393 > 474 8417 > 475 8441 > 476 8465 > 477 8489 > 478 8513 > 479 8537 > 480 8561 > 481 8585 > 482 8609 > 483 8621 > 484 8633 > 485 8645 > 486 8657 > 487 8669 > 488 8681 > 489 8693 > 490 8705 > 491 8729 > 492 8753 > 493 8777 > 494 8801 > 495 8825 > 496 8849 > 497 8873 > 498 8885 > 499 8897 > 500 8921 > 501 8945 > 502 8969 > 503 8993 > 504 9017 > 505 9041 > 506 9065 > 507 9089 > 508 9113 > 509 9137 > 510 9161 > 511 9185 > 512 9209 > 513 9233 > 514 9257 > 515 9281 > 516 9305 > 517 9317 > 518 9329 > 519 9353 > 520 9377 > 521 9381 > 522 9385 > 523 9397 > 524 9409 > 525 9433 > 526 9457 > 527 9481 > 528 9505 > 529 9529 > 530 9553 > 531 9577 > 532 9601 > 533 9625 > 534 9649 > 535 9673 > 536 9697 > 537 9721 > 538 9733 > 539 9745 > 540 9769 > 541 9793 > 542 9817 > 543 9841 > 544 9853 > 545 9865 > 546 9877 > 547 9889 > 548 9913 > 549 9937 > 550 9961 > 551 9985 > 552 9997 > 553 10009 > 554 10033 > 555 10057 > 556 10081 > 557 10093 > 558 10105 > 559 10117 > 560 10129 > 561 10153 > 562 10177 > 563 10189 > 564 10201 > 565 10213 > 566 10225 > 567 10237 > 568 10249 > 569 10261 > 570 10273 > 571 10297 > 572 10321 > 573 10345 > 574 10369 > 575 10393 > 576 10417 > 577 10441 > 578 10465 > 579 10489 > 580 10501 > 581 10513 > 582 10537 > 583 10561 > 584 10585 > 585 10609 > 586 10633 > ; 587 10657 > 588 10681 > 589 10705 > 590 10729 > 591 10753 > 592 10777 > 593 10789 > 594 10801 > 595 10825 > 596 10849 > 597 10861 > 598 10873 > 599 10897 > 600 10921 > 601 10945 > 602 10969 > 603 10993 > 604 11017 > 605 11041 > 606 11065 > 607 11089 > 608 11113 > 609 11125 > 610 11131 > 611 11143 > 612 11167 > 613 11191 > 614 11215 > 615 11239 > 616 11263 > 617 11287 > 618 11311 > 619 11323 > 620 11335 > 621 11359 > 622 11383 > 623 11407 > 624 11431 > 625 11455 > 626 11479 > 627 11503 > 628 11527 > 629 11539 > 630 11551 > 631 11563 > 632 11575 > 633 11587 > 634 11599 > 635 11623 > 636 11647 > 637 11671 > 638 11695 > 639 11719 > 640 11743 > 641 11767 > 642 11791 > 643 11815 > 644 11839 > 645 11863 > 646 11887 > 647 11911 > 648 11935 > 649 11939 > 650 11943 > 651 11967 > 652 11991 > 653 12015 > 654 12039 > 655 12051 > 656 12075 > 657 12099 > 658 12123 > 659 12147 > 660 12171 > 661 12195 > 662 12207 > 663 12219 > 664 12231 > 665 12243 > 666 12267 > 667 12291 > 668 12315 > 669 12339 > 670 12363 > 671 12387 > 672 12399 > 673 12411 > 674 12435 > 675 12459 > 676 12483 > 677 12507 > 678 12519 > 679 12531 > 680 12555 > 681 12579 > 682 12603 > 683 12627 > 684 12639 > 685 12651 > 686 12663 > 687 12675 > 688 12687 > 689 12699 > 690 12711 > 691 12723 > 692 12735 > 693 12759 > 694 12783 > 695 12807 > 696 12831 > 697 12855 > 698 12879 > 699 12891 > 700 12915 > 701 12939 > 702 12951 > 703 12975 > 704 12999 > 705 13023 > 706 13047 > 707 13071 > 708 13095 > 709 13107 > 710 13119 > 711 13143 > 712 13167 > 713 13191 > 714 13215 > 715 13239 > 716 13251 > 717 13275 > 718 13299 > 719 13323 > 720 13335 > 721 13359 > 722 13371 > 723 13383 > 724 13407 > 725 13419 > 726 13443 > 727 13455 > 728 13479 > 729 13503 > 730 13527 > 731 13539 > 732 13563 > 733 13587 > 734 13611 > 735 13635 > 736 13659 > 737 13683 > 738 13707 > 739 13731 > 740 13743 > 741 13767 > 742 13791 > 743 13803 > 744 13827 > 745 13851 > 746 13863 > 747 13887 > 748 13911 > 749 13935 > 750 13959 > 751 13983 > 752 13995 > 753 14019 > 754 14043 > 755 14067 > 756 14091 > 757 14115 > 758 14139 > 759 14163 > 760 14187 > 761 14211 > 762 14223 > 763 14247 > 764 14271 > 765 14295 > 766 14307 > 767 14331 > 768 14343 > 769 14355 > 770 14367 > 771 14379 > 772 14403 > 773 14427 > 774 14451 > 775 14475 > 776 14499 > 777 14523 > 778 14535 > 779 14547 > 780 14571 > 781 14595 > 782 14619 > 783 14643 > 784 14667 > 785 14691 > 786 14715 > 787 14739 > 788 14763 > 789 14775 > 790 14787 > 791 14811 > 792 14835 > 793 14859 > > vkbsign: 1.0 1.0 0.0 -1.0 0.0 1.0 -1.0 -1.0 > > k eigenvalues [eV] > 1 -12.68 -12.68 -12.68 -12.58 -12.58 -10.57 2.20 2.20 2.20 > 3.81 > 5.91 5.91 5.91 10.63 12.24 12.24 14.61 14.61 14.61 > 17.68 > 26.62 26.62 26.62 29.78 29.78 29.78 30.48 30.48 31.94 > 31.94 > 31.94 38.48 41.69 41.69 43.78 43.78 43. 78 45.14 45.83 > 45.83 > 45.83 47.79 47.79 47.79 48.00 4 8.00 48.00 48.38 48.38 > 48.38 > 49.34 49.34 49.34 50.66 53.76 53.76 54.29 55.56 55.56 > 55.56 > 56.83 56.83 56.83 59.88 67.58 69.36 69.36 71.28 71.28 > 71.28 > 74.29 74.29 74.29 76.23 78.16 78.16 78.16 82.94 82.94 > 83.12 > 83.12 83.12 84.77 84.77 84.77 86.93 88.14 88.14 88.14 > 89.04 > 89.04 91.53 91.53 91.53 93.15 93.15 93.15 93.58 93.58 > 93.58 > > 2 -12.70 -12.67 -12.67 -12.58 -12.57 -10.23 0.08 1.50 1.62 > 4.96 > 5.66 6.90 7.08 10.52 12.12 12.14 14.37 15.77 16.58 > 20.23 > 23.55 23.63 25.54 27.74 27.78 30.68 30.71 32.22 33.26 > 34.12 > 35.34 38.21 39.56 40.40 40.72 41.07 41.98 42.89 43.96 > 44.21 > 44.93 45.50 45.96 47.20 47.65 48.50 48.80 49.13 50.70 > 50.72 > 51.20 51.29 52.55 52.80 54.00 54.79 54.98 55.99 56.15 > 58.03 > 58.96 61.66 61.67 63.03 64.83 67.10 67.18 68.98 69.45 > 70.98 > 72.19 73.5 3 74.55 76.94 77.62 78.06 79.11 79.83 81.22 > 82.14 > 82.80 83.10 83.53 84.05 85.36 85.62 86.42 86.53 86.99 > 87.84 > 87.90 88.64 89.20 89.21 90.00 90.54 91.87 92.33 92.51 > 93.36 > > 3 -12.74 -12.66 -12.66 -12.58 -12.57 -9.34 -2.78 0.94 0.94 > 4.53 > 6.52 7.44 8.74 11.30 12.30 12.49 16.35 18.52 19.30 > 20.06 > 20.46 21.86 24.64 27.62 27.89 29.71 31.45 31.72 32.71 > 33.23 > 33.94 36.48 37.42 38.06 39.40 40.10 40.60 41.40 42.37 > 43.26 > 44.35 44.42 45.83 46.01 46.49 48.75 49.43 51.23 51.24 > 52.05 > 53.56 55.14 55.58 56.95 57.16 57.90 58.67 60.44 60.69 > 61.39 > 61.42 62.66 63.54 63.92 64.78 65.19 66.13 66.55 68.19 > 70.12 > 70.77 71.36 73.68 73.92 75.32 75.80 76.56 77.15 77.79 > 78.69 > 78.77 81.20 81.49 83.06 83.51 83.83 84.15 85.33 85.95 > 87.03 > 87.12 88.03 88.82 89.19 90.07 90.59 92.20 92.99 93.53 > 93 .88 > > 4 -12.73 -12.66 -12.66 -12.59 -12.57 -9.76 -1.18 0.74 0.77 > 4.75 > 5.97 7.94 8.08 10.06 12.71 13.63 15.39 16.68 17.69 > 21.23 > 21.29 22.93 24.63 25.54 27.09 30.72 31.34 32.36 33.93 > 34.32 > 35.99 36.81 38.09 38.94 39.66 40.21 41.64 42.21 42.78 > 43.22 > 44.41 44.61 45.57 46.51 48.09 48.24 49.14 49.64 50.08 > 51.52 > 52.70 53.49 53.78 53.80 55.20 56.76 57.53 57.56 59.13 > 59.43 > 61.50 62.66 64.12 64.14 66.11 66.71 67.54 67.77 69.33 > 70.06 > 71.81 72.38 73.99 74.22 76.33 76.35 77.39 77.56 78.94 > 79.55 > 80.60 81.29 81.29 82.52 82.70 84.31 84.40 86.54 86.87 > 87.40 > 88.22 89.16 89.61 89.96 90.66 91.19 92.07 92.20 92.86 > 93.40 > > 5 -12.74 -12.66 -12.66 -12.58 -12.57 -9.54 -1.96 0.15 1.25 > 5.23 > 6.16 7.66 7.97 10.56 12.62 13.50 15.35 17.65 19.25 > 19.63 > 21.38 23.08 24.47 25.87 27.32 29.70 31.65 32.41 33.07 > 34.25 > 34.81 37.31 37.90 38.69 39 .39 39.68 41.07 41.63 42.17 > 42.58 > 44.55 44.92 45.50 46.83 47.27 48.25 48.55 49.92 51.19 > 52.39 > 53.53 53.98 54.58 55.78 56.91 57.30 58.38 58.93 59.96 > 60.61 > 61.54 62.17 62.82 64.01 65.01 65.63 66.69 68.49 69.55 > 70.56 > 71.41 71.83 72.83 73.71 74.54 76.17 76.72 77.57 78.56 > 79.31 > 80.51 81.32 82.27 83.25 83.83 84.27 84.77 85.29 86.17 > 86.77 > 87.69 87.92 88.88 89.44 90.11 90.45 91.44 92.16 92.73 > 93.68 > > 6 -12.76 -12.65 -12.65 -12.57 -12.57 -8.38 -4.62 0.42 0.83 > 4.25 > 6.64 7.17 10.43 12.28 13.88 13.90 15.22 16.26 17.72 > 21.76 > 23.66 24.14 25.22 26.89 27.73 28.90 29.13 30.45 32.31 > 32.68 > 32.72 34.18 35.28 36.51 37.11 38.38 39.73 41.31 42.43 > 43.04 > 44.72 44.98 47.74 47.76 48.77 50.08 50.69 51.95 53.35 > 53.95 > 54.37 55.28 55.59 56.63 58.57 58.94 59.17 60.57 60.62 > 62.81 > 62. 82 64.52 64.94 65.16 65.77 66.42 68.07 68.10 68.40 > 69.25 > 70.49 71.12 71.37 72.10 72.78 74.19 74.36 74.75 75.35 > 76.09 > 77.36 79.52 79.59 80.72 81.17 83.08 83.59 84.10 85.37 > 86.45 > 87.76 88.74 89.66 90.00 90.87 91.51 92.34 92.42 92.92 > 93.08 > > 7 -12.76 -12.65 -12.64 -12.58 -12.56 -8.74 -3.57 -0.18 0.42 > 4.82 > 6.70 8.25 8.31 12.43 13.63 13.81 16.23 17.13 19.31 > 20.48 > 21.26 22.63 25.95 25.97 26.84 28.29 30.54 31.90 32.33 > 32.61 > 33.55 34.26 37.20 37.82 38.28 39.52 39.60 40.78 42.06 > 43.65 > 43.97 46.11 46.76 47.16 48.18 49.60 50.26 51.34 52.01 > 52.47 > 53.07 54.71 56.03 57.00 57.20 58.05 59.78 60.42 60.83 > 63.24 > 63.35 64.44 64.47 65.63 65.74 67.01 67.13 67.23 68.33 > 69.30 > 70.29 70.33 71.39 72.26 73.84 74.54 75.94 76.62 77.17 > 77.57 > 79.29 80.16 80.68 81.11 82.16 82.80 83.36 84.14 85.00 > 86.01 > 86.61 87.89 88.50 88.93 89.56 90.42 91.94 92.48 92 .86 > 93.39 > > 8 -12.76 -12.65 -12.65 -12.58 -12.57 -8.47 -4.18 -0.32 0.68 > 4.95 > 6.47 7.75 9.66 12.10 13.13 14.44 15.24 17.40 19.49 > 20.21 > 22.15 23.99 25.82 26.37 27.39 28.81 29.51 29.95 31.48 > 32.84 > 33.74 35.06 35.62 36.33 37.61 38.44 40.59 41.28 42.29 > 43.18 > 44.58 45.65 46.62 47.62 48.52 49.26 50.65 51.75 53.62 > 54.06 > 54.83 55.06 55.77 56.72 57.64 58.66 59.68 60.25 60.86 > 61.71 > 62.98 63.82 64.50 65.23 66.01 66.64 67.41 68.46 68.67 > 69.36 > 70.37 70.80 71.28 72.35 73.33 74.03 75.46 75.80 75.99 > 76.82 > 79.01 79.28 80.69 80.99 82.66 83.28 83.95 84.36 85.22 > 85.51 > 85.80 87.12 87.79 88.32 90.01 90.60 91.24 92.52 93.29 > 94.34 > > 9 -12.76 -12.64 -12.64 -12.60 -12.56 -9.09 -2.47 -0.06 0.13 > 4.23 > 5.60 8.95 9.41 11.14 13.45 15.27 16.90 17.96 18.78 > 19.20 > 19.49 22.46 23.5 1 26.12 27.53 29.23 31.49 31.52 32.36 > 32.48 > 35.46 36 .31 36.48 38.26 39.12 40.92 41.84 42.08 42.77 > 43.07 > 43.89 44.82 45.78 46.63 47.42 47.73 49.04 49.99 51.61 > 51.71 > 52.42 54.90 55.19 55.89 56.07 58.87 59.26 59.74 61.04 > 61.54 > 62.54 63.67 64.35 65.06 65.51 68.05 69.01 69.79 70.57 > 71.39 > 71.77 71.82 72.48 73.12 73.44 74.52 75.58 75.68 76.73 > 77.06 > 78.03 78.37 79.78 80.01 80.70 82.17 82.98 85.48 86.69 > 87.60 > 88.52 88.52 89.07 90.26 90.55 91.36 91.87 93.00 93.23 > 93.70 > > 10 -12.76 -12.65 -12.64 -12.59 -12.56 -8.90 -2.95 -0.56 0.36 > 5.05 > 6.30 7.69 9.22 11.57 14.00 14.57 16.06 17.90 18.84 > 19.61 > 21.08 22.67 24.70 25.91 27.12 28.50 30.45 30.99 32.44 > 33.73 > 34.48 35.48 37.23 37.85 38.93 39.44 40.38 41.04 41.79 > 43.27 > 44.53 45.53 46.76 47.44 48.16 48.74 49.78 50.70 50.85 > 51.87 > 53.38 54.78 55.32 56.48 57.61 58.48 59.17 60.35 61.22 > 61.88 > 62.73 64.22 64.77 65.00 65.33 66.92 67.82 68.57 69.45 > 69.72 > 70.77 71.39 72.21 73.35 73.85 74.13 75.30 76.16 77.09 > 77.38 > 78.23 79.71 80.93 81.50 82.47 82.70 83.87 84.85 85.79 > 86.35 > 87.09 87.53 88.14 89.28 89.96 90.61 91.10 91.98 92.76 > 93.12 > > 11 -12.76 -12.65 -12.64 -12.58 -12.57 -8.55 -3.58 -1.20 0.61 > 5.58 > 6.72 7.82 9.13 11.20 13.41 15.13 15.67 17.79 19.21 > 20.97 > 21.37 23.57 24.86 26.11 27.44 28.60 29.66 30.11 30.73 > 32.92 > 33.31 35.84 36.75 37.83 38.17 39.06 39.70 41.11 42.03 > 43.14 > 44.20 45.55 45.78 47.51 48.63 50.37 51.03 51.68 52.02 > 53.68 > 54.38 55.18 56.42 57.13 57.80 58.48 59.21 60.25 60.55 > 61.52 > 62.89 63.43 64.15 64.57 65.17 66.35 67.43 68.56 69.41 > 69.93 > 70.25 70.83 72.02 73.19 73.61 74.43 75.68 76.67 77.46 > 78.12 > 78.60 79.93 80.70 81.00 81.96 83.18 83 .63 84.19 85.13 > 85.92 > 86.49 86.82 87.38 88.34 89.24 90.02 90.42 91.50 92.20 > 93.16 > > 12 -12.75 -12.66 -12.66 -12.57 -12.57 -8.96 -3.59 0.39 1.21 > 4.38 > 6.93 6.98 9.65 11.53 12.09 13.53 16.16 18.31 19.27 > 19.68 > 20.95 22.71 25.83 27.28 28.41 29.06 30.41 30.62 32.29 > 32.44 > 34.32 35.83 36.88 37.09 37.71 39.19 40.20 42.25 42.63 > 43.35 > 43.91 44.43 45.82 46.32 47.96 49.00 49.90 50.43 52.35 > 54.47 > 55.32 55.46 55.84 57.06 57.72 58.03 59.36 60.00 60.47 > 61.83 > 62.02 63.25 64.04 64.42 64.60 65.91 66.86 67.82 68.22 > 69.55 > 69.89 71.60 72.33 73.67 73.92 74.24 75.56 75.75 76.74 > 78.17 > 79.02 79.76 80.57 82.37 82.98 84.09 84.62 84.92 85.42 > 86.01 > 87.38 87.84 88.91 89.73 90.31 90.41 91.74 92.61 92.63 > 94.27 > > 13 -12.76 -12.65 -12.64 -12.58 -12.57 -8.18 -4.50 -0.74 0.63 > 4.86 > 6.82 7.80 10.30 12.19 12.63 14.08 16.05 17.83 18.53 > 20.87 > 23.45 23.90 25.33 27.01 27.27 27.75 28.24 31.33 31.57 > 32.45 > 32.92 33.15 34.66 37.32 38.23 38.71 39.74 40.28 43.15 > 43.41 > 44.42 45.57 47.14 47.63 49.54 49.70 51.35 51.74 53.20 > 53.98 > 54.65 56.24 57.06 57.09 58.18 58.30 58.96 59.83 60.55 > 61.64 > 62.76 63.52 63.81 65.64 66.15 66.72 68.12 68.68 69.03 > 70.05 > 70.43 70.75 71.64 72.02 73.10 73.94 74.97 76.00 77.43 > 77.69 > 78.68 79.11 79.58 80.12 80.31 81.74 83.37 84.31 85.07 > 85.80 > 86.61 86.97 88.44 88.88 89.64 90.51 91.19 91.80 92.07 > 93.55 > > 14 -12.77 -12.64 -12.63 -12.59 -12.56 -8.08 -4.17 -1.23 0.03 > 4.51 > 7.03 8.69 9.24 12.98 13.99 15.31 15.77 16.83 20.48 > 21.11 > 21.44 23.47 24.36 24.75 25.78 28.86 29.73 30.60 31.75 > 31.90 > 33.42 33.65 35.54 36.73 38.12 40.13 40.50 41.24 42.58 > 43.04 > 43.34 46.53 46.90 48.62 49.48 49.75 50.91 51.26 52.22 > 54.12 > 54.28 54.75 55.22 56.10 57.24 59.55 60.2 8 60.39 62.29 > 62.84 > 63.53 64.02 64.36 65.28 65.87 67.14 67.79 68.10 69.07 > 69.38 > 70.61 71.03 72.00 73.20 73.86 75.05 75.62 76.35 76.83 > 77.08 > 78.42 78.48 79.67 80.19 81.23 81.81 83.78 84.05 84.46 > 85.61 > 86.00 86.93 87.06 87.81 88.77 90.54 90.62 91.45 92.14 > 92.92 > > 15 -12.77 -12.65 -12.64 -12.58 -12.57 -8.00 -4.45 -1.20 0.13 > 5.20 > 6.77 8.53 9.68 11.59 14.11 14.81 15.40 17.90 19.69 > 20.99 > 22.49 23.61 24.98 26.16 26.62 27.86 29.12 30.28 30.88 > 32.51 > 33.05 34.53 34.66 36.51 37.39 38.25 39.88 41.63 42.90 > 43.81 > 45.46 46.19 47.15 47.72 49.09 49.63 50.54 51.08 53.65 > 54.55 > 55.00 56.00 56.53 57.47 57.86 58.32 59.22 59.77 60.99 > 61.90 > 62.86 63.39 63.96 64.73 65.82 67.51 68.17 68.69 68.94 > 69.85 > 70.14 71.60 72.38 72.85 74.34 74.66 75.05 75.26 76.49 > 77.12 > 78.51 79.48 80.18 80.87 81.59 82.29 83.18 83.54 84.17 > 85.17 > 85.65 86.21 87.16 88.14 89.50 89.88 90.65 91.18 92.36 > 93.16 > > 16 -12.78 -12.63 -12.62 -12.60 -12.56 -8.29 -3.71 -0.63 -0.34 > 3.91 > 4.85 10.35 10.77 12.54 14.15 16.10 17.08 17.77 18.72 > 20.02 > 20.61 21.84 21.93 25.86 26.57 28.59 28.80 30.73 32.19 > 33.06 > 33.37 36.25 36.33 37.53 38.33 41.21 41.96 42.07 43.05 > 43.35 > 43.93 44.73 46.02 46.25 47.43 48.12 49.04 49.74 50.46 > 54.48 > 54.54 56.77 56.99 57.48 57.49 58.80 59.66 60.68 60.84 > 62.19 > 62.66 63.06 66.01 66.08 67.69 67.88 68.27 69.17 69.57 > 71.19 > 71.68 71.77 72.44 73.21 73.54 73.98 75.08 76.09 76.11 > 76.75 > 77.41 78.38 79.39 79.82 80.58 80.64 82.44 82.96 84.86 > 84.95 > 85.72 86.38 87.40 88.89 90.08 91.00 91.66 92.34 93.27 > 93.32 > > 17 -12.78 -12.64 -12.63 -12.60 -12.56 -8.16 -3.89 -1.11 -0 .35 > 4.69 > 5.88 8.67 10.63 12.53 14.68 15.09 16.70 17. 42 18.91 > 20.61 > 21.42 23.17 23.58 25.04 25.78 28.00 29.82 30.49 32.04 > 32.80 > 33.49 34.34 35.81 37.24 39.03 39.49 40.05 41.68 43.13 > 43.70 > 44.30 45.35 46.55 47.21 48.43 50.00 50.46 51.19 51.65 > 52.74 > 54.39 54.81 55.73 57.06 58.04 58.98 60.06 60.96 61.52 > 62.52 > 63.79 64.24 64.39 65.51 66.45 67.04 67.98 68.68 69.53 > 70.13 > 70.68 71.64 72.46 72.85 73.97 74.25 74.96 75.86 76.19 > 77.53 > 78.36 78.59 79.56 80.14 81.85 82.39 83.21 83.77 84.75 > 85.45 > 86.26 86.45 87.47 87.98 89.42 89.83 90.18 91.23 91.66 > 92.08 > > 18 -12.77 -12.65 -12.63 -12.59 -12.57 -7.93 -4.18 -1.60 -0.32 > 5.99 > 6.71 7.60 10.54 11.31 13.66 15.95 16.51 18.06 19.06 > 20.31 > 22.94 23.46 24.61 25.62 26.11 27.16 29.46 29.90 31.66 > 32.29 > 32.99 34.15 35.31 35.97 38.12 39.07 39.29 41.88 43.07 > 43.92 > 45.29 46.84 47.07 47 .75 48.79 49.42 50.20 51.44 52.85 > 53.78 > 55.45 56.02 56.72 57.18 58.10 58.85 59.11 60.74 61.17 > 61.44 > 61.87 63.13 64.07 65.61 66.16 66.67 67.59 68.75 69.18 > 69.99 > 70.76 71.70 72.71 73.21 73.78 74.36 75.37 75.87 77.68 > 78.42 > 78.97 79.24 80.17 81.06 81.92 82.21 82.77 83.34 84.01 > 85.01 > 85.77 86.40 86.96 87.57 87.95 89.11 89.90 90.37 91.64 > 92.37 > > 19 -12.77 -12.64 -12.63 -12.59 -12.57 -7.71 -4.43 -1.91 -0.15 > 5.06 > 7.69 8.65 10.03 10.90 12.94 16.50 16.90 18.78 19.35 > 19.77 > 22.27 23.72 25.02 26.07 26.57 27.22 28.61 29.79 30.20 > 31.66 > 33.11 34.02 35.66 36.74 37.52 37.83 41.14 41.84 42.95 > 43.86 > 44.60 45.13 46.58 48.22 49.26 50.47 52.29 52.81 53.60 > 54.06 > 54.73 55.67 56.63 57.14 58.08 58.39 59.22 60.13 61.00 > 61.86 > 62.16 62.38 63.51 65.26 65.54 66.47 67.38 68.54 69.77 > 70.88 > 71.39 71.94 72.76 73.92 74.19 74.97 75.60 76.65 77.40 > 78.07 > 78.49 79.49 79.85 80.32 80.79 81.69 82.50 82.80 83.70 > 85.09 > 85.79 86.31 86.96 87.58 88.38 88.86 89.85 90.29 91.73 > 92.44 > > 20 -12.71 -12.67 -12.67 -12.58 -12.57 -10.00 -0.91 0.93 1.85 > 4.82 > 6.49 6.57 7.73 10.62 11.66 12.63 14.45 16.54 18.29 > 21.12 > 21.51 23.49 24.03 27.14 28.42 30.26 31.32 32.22 33.40 > 34.73 > 35.04 38.30 38.34 40.09 40.42 40.46 41.05 42.41 42.77 > 43.98 > 44.60 44.70 45.55 46.33 47.11 48.34 49.01 49.59 50.42 > 50.52 > 52.10 53.30 53.31 54.86 55.48 55.78 56.78 57.60 58.51 > 58.68 > 60.38 60.94 62.67 63.20 64.28 66.20 66.49 68.54 68.97 > 70.04 > 71.31 73.76 74.09 75.14 76.85 78.13 78.72 79.22 80.63 > 81.53 > 82.05 82.85 82.88 83.98 84.75 84.87 85.42 85.59 86.34 > 87.20 > 87.35 88.00 88.77 89.18 90.70 91.12 91.38 92.30 92.52 > 93.13 > > 21 -12.75 -12.66 -12.65 -12.58 -12.57 -9.12 -2.82 -0.58 1.28 > 5.23 > 7.14 7.28 8.36 10.47 13.34 14.13 15.45 17.56 19.35 > 20.92 > 21.00 23.01 25.20 25.39 27.34 29.80 30.98 31.16 32.18 > 32.38 > 34.65 37.00 37.19 38.07 39.72 39.92 40.43 41.03 41.62 > 42.69 > 43.88 43.90 45.35 46.73 47.30 49.01 51.15 51.21 52.19 > 52.84 > 54.60 54.89 55.92 56.94 57.30 58.17 59.01 59.09 60.38 > 60.90 > 62.02 62.24 63.85 64.30 65.54 65.99 66.20 67.20 69.47 > 70.27 > 70.83 71.12 72.77 73.53 74.08 75.14 76.55 77.08 77.70 > 77.70 > 80.27 80.41 81.03 81.08 82.79 83.97 84.68 85.27 86.31 > 86.93 > 88.14 88.23 89.06 89.19 89.93 90.53 90.97 91.38 92.46 > 92.91 > > 22 -12.77 -12.65 -12.64 -12.58 -12.57 -8.12 -4.10 -1.70 0.51 > 4.92 > 7.79 8.53 9.48 11.40 11.69 15.64 17.01 18.46 19.18 > 19.76 > 22.90 23.28 25.85 26.62 26.66 27.92 28.76 30.00 30.70 > 31.24 > 33.1 9 33.57 36.14 38.04 38.29 39.43 40.02 41.33 42.54 > 42.82 & gt; 43.08 45.31 45.72 48.69 49.77 51.23 51.97 52.06 53.67 > 54.00 > 54.88 55.01 56.16 57.24 57.99 58.49 59.72 59.89 61.03 > 61.28 > 62.78 62.83 63.20 64.46 65.78 66.35 66.55 67.39 70.07 > 70.36 > 70.72 72.52 72.61 73.58 74.78 74.91 75.27 76.60 76.91 > 77.81 > 79.10 79.62 79.66 81.07 81.13 82.76 82.84 83.25 83.31 > 84.56 > 84.65 85.45 87.98 89.34 89.63 90.49 90.50 91.71 92.40 > 92.81 > > 23 -12.78 -12.63 -12.62 -12.60 -12.56 -7.57 -4.56 -1.88 -0.18 > 4.26 > 6.93 9.94 10.19 11.87 12.94 16.49 17.61 17.88 19.56 > 20.61 > 21.43 23.21 24.55 25.55 26.26 27.21 27.25 29.81 31.18 > 31.75 > 33.68 34.09 35.98 37.00 37.78 40.34 40.40 41.05 42.34 > 42.92 > 44.43 44.56 46.99 48.48 49.76 50.12 51.33 53.16 53.31 > 54.50 > 54.91 56.09 56.68 57.33 57.39 58.19 58.67 59.92 60.77 > 60.97 > 62.35 63.25 64.70 66.12 66.82 67.84 68.02 69.02 70.03 > 70.16 > 71.17 71.68 72.13 73.35 73.79 74.81 74.88 76.20 76.48 > 77.87 > 78.82 79.58 79.87 80.61 81.30 82.07 82.28 83.74 83.88 > 84.98 > 85.04 86.17 86.84 87.56 89.06 89.12 89.44 90.16 91.16 > 91.74 > > 24 -12.79 -12.62 -12.62 -12.61 -12.55 -7.58 -4.65 -0.92 -0.58 > 3.80 > 4.36 11.72 11.99 13.32 14.30 15.37 16.01 17.84 19.80 > 20.56 > 21.92 22.60 23.42 24.10 25.09 25.65 26.52 30.03 33.02 > 33.75 > 34.82 36.05 36.22 37.38 38.07 40.86 41.16 41.76 41.93 > 42.60 > 43.63 44.49 46.10 47.49 47.58 48.09 49.12 51.71 52.17 > 55.10 > 55.62 56.56 57.15 57.73 58.84 59.87 60.17 61.17 61.49 > 61.75 > 63.15 63.30 64.72 65.76 66.33 66.57 67.49 67.59 70.00 > 70.64 > 72.09 72.55 72.86 73.08 73.50 75.37 75.97 77.23 77.41 > 77.65 > 78.76 79.09 79.58 79.79 80.58 81.55 81.89 82.34 82.81 > 83.39 > 84.46 85.11 86.07 86. 42 88.62 89.10 90.23 90.70 92.28 > 92.43 > > 25 - 12.79 -12.63 -12.62 -12.60 -12.56 -7.53 -4.60 -1.44 -0.71 > 4.49 > 5.56 9.99 11.18 12.77 14.35 15.41 16.66 18.66 19.44 > 21.13 > 21.26 22.65 23.85 24.79 25.39 26.64 27.89 29.52 31.45 > 32.93 > 33.90 35.08 35.98 36.93 38.70 39.39 39.93 41.88 42.61 > 43.50 > 44.10 44.80 46.58 47.32 48.67 50.26 51.13 52.00 52.86 > 54.54 > 55.28 56.00 56.60 57.24 58.04 58.58 59.15 59.51 61.39 > 62.09 > 62.89 64.36 65.35 65.70 66.25 67.04 68.43 68.99 69.85 > 70.23 > 71.40 71.60 72.23 72.53 74.07 74.82 75.26 75.55 76.79 > 77.98 > 78.62 79.22 80.14 80.42 81.69 82.11 82.79 83.32 84.17 > 85.05 > 85.41 86.64 86.72 87.27 88.05 88.66 88.84 90.00 90.70 > 90.81 > > 26 -12.78 -12.64 -12.62 -12.59 -12.57 -7.47 -4.56 -1.75 -0.97 > 5.89 > 7.01 8.15 9.53 12.58 14.61 15.34 16.98 18.37 20.21 > 20.84 > 21.65 22.97 23.74 24.83 26.95 27.40 29.20 29.93 30.9 9 > 31.32 > 32.03 33.69 35.02 36.44 38.11 39.06 40.88 41.60 42.81 > 43.49 > 45.00 45.84 47.59 48.41 49.77 50.52 51.16 51.86 53.22 > 54.08 > 55.00 55.45 55.94 57.23 57.73 58.78 59.48 60.19 61.06 > 62.65 > 62.99 63.85 64.01 64.86 65.72 66.40 67.38 68.15 69.29 > 69.70 > 71.07 72.13 73.02 73.77 74.54 75.59 75.96 76.81 77.52 > 78.64 > 78.90 79.57 80.16 80.64 81.15 81.74 82.34 82.92 83.63 > 84.69 > 84.99 86.11 86.69 87.34 87.94 88.44 89.32 90.13 91.25 > 91.73 > > 27 -12.69 -12.68 -12.68 -12.58 -12.58 -10.48 1.23 2.08 2.08 > 4.33 > 6.10 6.10 6.13 11.10 11.83 11.83 14.17 15.33 15.33 > 18.46 > 25.52 25.82 25.82 29.14 29.14 30.47 30.50 30.50 32.02 > 33.42 > 33.42 38.89 40.77 40.77 42.01 43.37 43.37 44.04 45.54 > 45.54 > 46.09 46.44 46.44 46.91 47.60 47.70 47.70 49.36 49.62 > 49.62 > 51.02 51.02 51.06 51.28 52.70 54.08 54.08 54.83 55.45 > 55.45 > 58.19 58.19 59.10 61. 80 66.89 67.69 67.69 70.61 71.47 > 71.47 > 73.06 74.33 74.33 77.73 78.04 78.43 78.43 81.11 81.11 > 83.43 > 83.43 84.12 84.91 85.70 85.70 85.78 86.25 86.25 88.32 > 89.54 > 89.54 89.75 89.85 90.94 90.94 92.21 92.21 92.47 93.50 > 93.50 > > 28 -12.72 -12.67 -12.67 -12.57 -12.57 -9.77 -1.85 1.48 1.48 > 4.16 > 6.83 6.83 8.39 11.30 11.30 11.87 15.13 18.53 18.53 > 21.09 > 21.74 21.74 22.60 28.84 28.84 31.01 31.10 31.10 32.64 > 34.26 > 34.26 36.68 39.54 39.54 40.46 41.33 41.33 41.87 42.21 > 42.49 > 42.49 44.76 46.17 46.45 46.45 48.53 48.53 48.96 52.09 > 52.09 > 52.53 53.75 53.75 56.14 56.84 56.84 57.04 58.06 60.55 > 60.55 > 62.15 62.87 62.87 63.22 63.22 64.27 65.45 66.62 66.62 > 70.90 > 72.26 73.37 73.37 76.56 76.56 76.74 78.40 78.72 78.72 > 81.04 > 81.04 81.51 81.68 83.82 83.82 84.17 84.17 84.39 85.82 > 87.74 > 87.93 87.93 90.03 90.57 90.57 91.94 91.94 92.95 93.24 > 93.24 > > 29 -12.76 -12.66 -12.66 -12.57 -12.57 -8.67 -4.28 1.05 1.05 > 3.74 > 6.88 6.88 10.23 12.17 13.05 13.05 16.48 17.20 17.20 > 20.61 > 23.09 23.09 25.95 28.10 28.10 28.62 30.29 30.29 32.26 > 32.26 > 33.51 34.01 36.10 37.78 37.78 39.68 39.83 39.83 39.98 > 45.35 > 45.40 45.40 46.98 46.98 48.21 48.80 48.80 50.25 54.37 > 54.37 > 55.07 55.81 56.81 56.81 58.23 58.23 58.74 60.24 60.24 > 62.22 > 63.41 63.41 63.65 64.99 66.08 66.08 67.91 68.41 68.41 > 69.61 > 69.61 71.04 71.36 72.65 72.65 73.60 75.15 75.15 75.24 > 77.59 > 77.59 78.77 81.31 81.63 81.63 82.91 82.91 84.18 86.56 > 87.77 > 88.36 88.36 90.20 90.20 91.20 91.27 91.27 92.93 94.14 > 94.19 > > > test on the normalization of the wavefunctions > min sum_G |a(n,k,G)| = 0.981202 > max sum_G |a(n,k ,G)| = 0.999999 > test on the orthogonalization of the wavefunc tions > min sum_G a(n,k,G)* a(n",k,G) = 0.000000 > max sum_G a(n,k,G)* a(n",k,G) = 0.004424 > > -P-0000 timing point number 10 > -P-0000 -cpu time = 5.67 seconds > -P-0000 -real time = 5.67 seconds > -P-0000 > Bravais lattice: fcc > a = 10.23 [au] 5.42 Angstrom > > > real-space lattice vectors in cartesians [au]: 0.00 5.12 5.12 > 5.12 0.00 5.12 > 5.12 5.12 0.00 > > > calculated reciprocal lattice vectors in cartesians [au]: > -0.6139 0.6139 0.6139 > 0.6139 -0.6139 0.6139 > 0.6139 0.6139 -0.6139 > > > brillouin zone volume = 0.9256 [au] > unit cell volume = 267.99 [au] > > shell g-vector radius [au] > 0 1 0.000000 > 1 9 1.063365 > 2 15 1.227868 > 3 27 1.736468 > 4 51 2.036189 > 5 59 2.126730 > 6 65 2.455736 > 7 89 2.676077 > 8 113 2.745597 > 9 137 3.007650< BR>> 10 169 3.190095 > 11 181 3.472935 > 12 229 3.632083 > 13 259 3.683604 > 14 283 3.882860 > 15 307 4.025835 > 16 331 4.072378 > 17 339 4.253460 > 18 387 4.384366 > 19 411 4.427141 > 20 459 4.594262 > 21 531 4.715717 > 22 537 4.911472 > 23 561 5.025267 > 24 609 5.062630 > 25 645 5.209403 > 26 701 5.316825 > 27 725 5.352153 > 28 749 5.491193 > 29 821 5.593205 > 30 869 5.626799 > 31 893 5.759212 > 32 941 5.856558 > 33 965 6.015301 > 34 1037 6.108567 > 35 1067 6.139341 > shell probably closed at 1139 > > -P-0000 timing point number 20 > -P-0000 -cpu time = 5.67 seconds > -P-0000 -real time = 5.67 seconds > -P-0000 > setmesh: npwwfn = 1139 ; Max (m1,m2,m3) = 7 7 7 > setmesh: npweps/npwsigx = 1139 ; Max (mm1,mm2,mm3) = 9 9 9 > addshell = 2 > setmesh: using method 1 wi th aliasing_factor = 1 > > setmesh: COMMENT - > No te that npwwfn is small with respect to npweps or with respect to npwsigx. > Such a small npwwfn is a waste: > You could raise npwwfn without loss in cpu time. > > > setmesh : finding a FFT mesh compatible with all the symmetries > > setmesh : divisor mesh 1 1 1 > setmesh: mesh size selected = 20x 20x 20 > setmesh: total size of FFT array nr = 8000 > > G-table set up > > -P-0000 timing point number 30 > -P-0000 -cpu time = 5.69 seconds > -P-0000 -real time = 5.69 seconds > -P-0000 > setting up r- and G-rotation tables > r-rotation tables set up > G-rotation tables set up > > -P-0000 timing point number 40 > -P-0000 -cpu time = 6.17 seconds > -P-0000 -real time = 6.17 seconds > -P-0000 > identk : identifying k-points > number of k-points in irreducible wedge (IBZ) 29 > k-points [reciprocal lattice units] weights > 1 0.000000 0.000000 0.000000 0.020833 > 2 -0.083333 -0.166667 0.000000 0.500000 > 3 -0.083333 -0.333333 0.000000 0.500000 > 4 -0.166667 -0.250000 0.000000 0.500000 > 5 -0.083333 -0.250000 0.083333 1.000000 > 6 -0.083333 0.500000 0.000000 0.500000 > 7 -0.166667 -0.416667 0.000000 0.500000 > 8 -0.083333 -0.416667 0.083333 1.000000 > 9 -0.250000 -0.333333 0.000000 0.500000 > 10 -0.166667 -0.333333 0.083333 1.000000 > 11 -0.083333 -0.333333 0.166667 1.000000 > 12 -0.083333 0.333333 0.000000 0.500000 > 13 -0.166667 0.416667 0.000000 0.500000 > 14 -0.250000 0.500000 0.000000 0.500000 > 15 -0.166667 0.500000 0.083333 1.000000 > 16 -0.333333 -0.416667 0.000000 0.500000 > 17 -0.250000 -0.416667 0.083333 1.000000 > 18 -0.166667 -0.416667 0.166667 1.000000 > 19 -0.083333 -0.416667 0.250000 1.000000 > 20 -0.083333 0.166667 0.000000 0.500000 > 21 -0.166667 0.25 0000 0.000000 0.500000 > 22 -0.250000 0.333333 0.000000 0.50000 0 > 23 -0.333333 0.416667 0.000000 0.500000 > 24 -0.416667 0.500000 0.000000 0.500000 > 25 -0.333333 0.500000 0.083333 1.000000 > 26 -0.250000 0.500000 0.166667 1.000000 > 27 -0.083333 0.000000 0.000000 0.166667 > 28 -0.250000 0.000000 0.000000 0.166667 > 29 -0.416667 0.000000 0.000000 0.166667 > together with the 24 symmetry operations and inversion > have yielded 865 k-points in Brillouin Zone (BZ): > 1 0.000 0.000 0.000 -0.083-0.167 0.000 0.167 0.167 0.083 0.083 > 0.083-0.083 > 5-0.167-0.083 0.000 0.083-0.083 0.083 0.167 0.083 0.167 -0.083 > 0.000-0.167 > 9-0.167 0.000-0.083 0.000-0.167-0.083 0.083 0.167 0.167 > 0.000-0.083-0.167 > 13-0.083 0.083 0.083 0.083 0.167 0.000 -0.167-0.167-0.083 -0.083-0.083 > 0.083 > 17 0.167 0.083 0.000 -0.083 0.083-0.083 -0.167-0.083-0.167 0.083 0.000 > 0.167 > 21 0.167 0.000 0.083 0.000 0.167 0.083 -0.083-0.167-0.167 0.000 0.083 > 0.167 > 25 0.083-0.083-0.083 -0.083-0.333 0.000 0.333 0.333 0.250 0.083 > 0.083-0.250 > 29-0.333-0.083 0.000 0.083-0.250 0.083 0.333 0.250 0.333 -0.083 > 0.000-0.333 > 33-0.333 0.000-0.083 0.000-0.333-0.083 0.250 0.333 0.333 > 0.000-0.083-0.333 > 37-0.250 0.083 0.083 0.083 0.333 0.000 -0.333-0.333-0.250 -0.083-0.083 > 0.250 > 41 0.333 0.083 0.000 -0.083 0.250-0.083 -0.333-0.250-0.333 0.083 0.000 > 0.333 > 45 0.333 0.000 0.083 0.000 0.333 0.083 -0.250-0.333-0.333 0.000 0.083 > 0.333 > 49 0.250-0.083-0.083 -0.167-0.250 0.000 0.250 0.250 0.083 0.167 > 0.167-0.083 > 53-0.250-0.167 0.000 0.167-0.083 0.167 0.250 0.083 0.250 -0.167 > 0.000-0.250 > 57-0.250 0.000-0.167 0.000-0.250-0.167 0.083 0.250 0.250 > 0.000-0.167-0.250 > 61-0.083 0.167 0.167 0.167 0.250 0.000 -0.250-0.250-0.083 -0.167-0.167 > 0.083 > 65 0.250 0.167 0.000 -0.167 0.083-0.16 7 -0.250-0.083-0.250 0.167 0.000 > 0.250 > 69 0.250 0.000 0.167 0.000 0.250 0.167 -0.083-0.250-0.250 0.000 0.167 > 0.250 > 73 0.083-0.167-0.167 -0.083-0.250 0.083 0.333 0.250 0.167 0.083 > 0.167-0.167 > 77-0.333-0.167-0.083 0.083-0.167 0.167 0.333 0.167 0.250 -0.083 > 0.083-0.250 > 81-0.333-0.083-0.167 0.167-0.167 0.083 0.250 0.167 0.333 > -0.167-0.083-0.333 > 85-0.250 0.083-0.083 -0.167-0.333-0.083 0.250 0.333 0.167 0.167 > 0.083-0.167 > 89-0.250-0.083 0.083 -0.083-0.333-0.167 0.167 0.333 0.250 > 0.083-0.083-0.250 > 93-0.167 0.083 0.167 0.083-0.250-0.083 0.167 0.250 0.333 > -0.083-0.167-0.333 > 97-0.167 0.167 0.083 0.083 0.250-0.083 -0.333-0.250-0.167 -0.083-0.167 > 0.167 > 101 0.333 0.167 0.083 -0.083 0.167-0.167 -0.333-0.167-0.250 0.083-0.083 > 0.250 > 105 0.333 0.083 0.167 -0.167 0.167-0.083 -0.250-0.167-0.333 0.167 0.083 > 0.333 > 109 0.250-0.083 0.083 0.167 0.333 0.083 -0.250-0.333-0.167 -0.167-0.083 > ; 0.167 > 113 0.250 0.083-0.083 0.083 0.333 0.167 -0.167-0.333-0.250 -0.083 0.083 > 0.250 > 117 0.167-0.083-0.167 -0.083 0.250 0.083 -0.167-0.250-0.333 0.083 0.167 > 0.333 > 121 0.167-0.167-0.083 -0.083 0.500 0.000 -0.500-0.500-0.583 0.083 0.083 > 0.583 > 125 0.500-0.083 0.000 0.083 0.583 0.083 -0.500-0.583-0.500 -0.083 0.000 > 0.500 > 129 0.500 0.000-0.083 0.000 0.500-0.083 -0.583-0.500-0.500 0.000-0.083 > 0.500 > 133 0.583 0.083 0.083 0.083-0.500 0.000 0.500 0.500 0.583 > -0.083-0.083-0.583 > 137-0.500 0.083 0.000 -0.083-0.583-0.083 0.500 0.583 0.500 0.083 > 0.000-0.500 > 141-0.500 0.000 0.083 0.000-0.500 0.083 0.583 0.500 0.500 0.000 > 0.083-0.500 > 145-0.583-0.083-0.083 -0.167-0.417 0.000 0.417 0.417 0.250 0.167 > 0.167-0.250 > 149-0.417-0.167 0.000 0.167-0.250 0.167 0.417 0.250 0.417 -0.167 > 0.000-0.417 > 153-0.417 0.000-0.167 0.000-0.417-0.167 0.250 0.417 0.417 > 0.000-0.167-0.417 > 157-0.250 0.167 0.167 0.167 0.417 0.000 -0.417-0.417-0.250 -0.167-0.167 > 0.250 > 161 0.417 0.167 0.000 -0.167 0.250-0.167 -0.417-0.250-0.417 0.167 0.000 > 0.417 > 165 0.417 0.000 0.167 0.000 0.417 0.167 -0.250-0.417-0.417 0.000 0.167 > 0.417 > 169 0.250-0.167-0.167 -0.083-0.417 0.083 0.500 0.417 0.333 0.083 > 0.167-0.333 > 173-0.500-0.167-0.083 0.083-0.333 0.167 0.500 0.333 0.417 -0.083 > 0.083-0.417 > 177-0.500-0.083-0.167 0.167-0.333 0.083 0.417 0.333 0.500 > -0.167-0.083-0.500 > 181-0.417 0.083-0.083 -0.167-0.500-0.083 0.417 0.500 0.333 0.167 > 0.083-0.333 > 185-0.417-0.083 0.083 -0.083-0.500-0.167 0.333 0.500 0.417 > 0.083-0.083-0.417 > 189-0.333 0.083 0.167 0.083-0.417-0.083 0.333 0.417 0.500 > -0.083-0.167-0.500 > 193-0.333 0.167 0.083 0.083 0.417-0.083 -0.500-0.417-0.333 -0.083-0.167 > 0.333 > 197 0.500 0.167 0.083 -0.083 0.333-0.167 -0.500-0.333-0.417 0.083-0.083< BR>> 0.417 > 201 0.500 0.083 0.167 -0.167 0.333-0.083 -0.417-0.333-0.500 0.167 0.083 > 0.500 > 205 0.417-0.083 0.083 0.167 0.500 0.083 -0.417-0.500-0.333 -0.167-0.083 > 0.333 > 209 0.417 0.083-0.083 0.083 0.500 0.167 -0.333-0.500-0.417 -0.083 0.083 > 0.417 > 213 0.333-0.083-0.167 -0.083 0.417 0.083 -0.333-0.417-0.500 0.083 0.167 > 0.500 > 217 0.333-0.167-0.083 -0.250-0.333 0.000 0.333 0.333 0.083 0.250 > 0.250-0.083 > 221-0.333-0.250 0.000 0.250-0.083 0.250 0.333 0.083 0.333 -0.250 > 0.000-0.333 > 225-0.333 0.000-0.250 0.000-0.333-0.250 0.083 0.333 0.333 > 0.000-0.250-0.333 > 229-0.083 0.250 0.250 0.250 0.333 0.000 -0.333-0.333-0.083 -0.250-0.250 > 0.083 > 233 0.333 0.250 0.000 -0.250 0.083-0.250 -0.333-0.083-0.333 0.250 0.000 > 0.333 > 237 0.333 0.000 0.250 0.000 0.333 0.250 -0.083-0.333-0.333 0.000 0.250 > 0.333 > 241 0.083-0.250-0.250 -0.167-0. 333 0.083 0.417 0.333 0.167 0.167 > 0.250-0.167 > 245-0.4 17-0.250-0.083 0.167-0.167 0.250 0.417 0.167 0.333 -0.167 > 0.083-0.333 > 249-0.417-0.083-0.250 0.250-0.167 0.167 0.333 0.167 0.417 > -0.250-0.083-0.417 > 253-0.333 0.083-0.167 -0.250-0.417-0.083 0.333 0.417 0.167 0.250 > 0.167-0.167 > 257-0.333-0.167 0.083 -0.083-0.417-0.250 0.167 0.417 0.333 > 0.083-0.167-0.333 > 261-0.167 0.167 0.250 0.083-0.333-0.167 0.167 0.333 0.417 > -0.083-0.250-0.417 > 265-0.167 0.250 0.167 0.167 0.333-0.083 -0.417-0.333-0.167 -0.167-0.250 > 0.167 > 269 0.417 0.250 0.083 -0.167 0.167-0.250 -0.417-0.167-0.333 0.167-0.083 > 0.333 > 273 0.417 0.083 0.250 -0.250 0.167-0.167 -0.333-0.167-0.417 0.250 0.083 > 0.417 > 277 0.333-0.083 0.167 0.250 0.417 0.083 -0.333-0.417-0.167 -0.250-0.167 > 0.167 > 281 0.333 0.167-0.083 0.083 0.417 0.250 -0.167-0.417-0.333 -0.083 0.167 > 0.333 > 285 0.167-0.167-0.250 -0.083 0.333 0.167 -0.167-0.333-0.417 0 .083 0.250 > 0.417 > 289 0.167-0.250-0.167 -0.083-0.333 0.167 0.500 0.333 0.250 0.083 > 0.250-0.250 > 293-0.500-0.250-0.167 0.083-0.250 0.250 0.500 0.250 0.333 -0.083 > 0.167-0.333 > 297-0.500-0.167-0.250 0.250-0.250 0.083 0.333 0.250 0.500 > -0.250-0.167-0.500 > 301-0.333 0.167-0.083 -0.250-0.500-0.167 0.333 0.500 0.250 0.250 > 0.083-0.250 > 305-0.333-0.083 0.167 -0.167-0.500-0.250 0.250 0.500 0.333 > 0.167-0.083-0.333 > 309-0.250 0.083 0.250 0.167-0.333-0.083 0.250 0.333 0.500 > -0.167-0.250-0.500 > 313-0.250 0.250 0.083 0.083 0.333-0.167 -0.500-0.333-0.250 -0.083-0.250 > 0.250 > 317 0.500 0.250 0.167 -0.083 0.250-0.250 -0.500-0.250-0.333 0.083-0.167 > 0.333 > 321 0.500 0.167 0.250 -0.250 0.250-0.083 -0.333-0.250-0.500 0.250 0.167 > 0.500 > 325 0.333-0.167 0.083 0.250 0.500 0.167 -0.333-0.500-0.250 -0.250-0.083 > 0.250 > 329 0.333 0.083-0.167 0.167 0.500 0.250 -0.250-0.500-0.333 -0.167 0.083 > 0.333 & gt; 333 0.250-0.083-0.250 -0.167 0.333 0.083 -0.250-0.333-0.500 0.167 0.250 > 0.500 > 337 0.250-0.250-0.083 -0.083 0.333 0.000 -0.333-0.333-0.417 0.083 0.083 > 0.417 > 341 0.333-0.083 0.000 0.083 0.417 0.083 -0.333-0.417-0.333 -0.083 0.000 > 0.333 > 345 0.333 0.000-0.083 0.000 0.333-0.083 -0.417-0.333-0.333 0.000-0.083 > 0.333 > 349 0.417 0.083 0.083 0.083-0.333 0.000 0.333 0.333 0.417 > -0.083-0.083-0.417 > 353-0.333 0.083 0.000 -0.083-0.417-0.083 0.333 0.417 0.333 0.083 > 0.000-0.333 > 357-0.333 0.000 0.083 0.000-0.333 0.083 0.417 0.333 0.333 0.000 > 0.083-0.333 > 361-0.417-0.083-0.083 -0.167 0.417 0.000 -0.417-0.417-0.583 0.167 0.167 > 0.583 > 365 0.417-0.167 0.000 0.167 0.583 0.167 -0.417-0.583-0.417 -0.167 0.000 > 0.417 > 369 0.417 0.000-0.167 0.000 0.417-0.167 -0.583-0.417-0.417 0.000-0.167 > 0.417 > 373 0.583 0.167 0.167 0.167-0.417 0.000 0.417 0.417 0.583 > -0.167-0.167-0.583 > 377-0.417 0.167 0.000 -0.167-0.583-0.167 0.417 0.583 0.417 0.167 > 0.000-0.417 > 381-0.417 0.000 0.167 0.000-0.417 0.167 0.583 0.417 0.417 0.000 > 0.167-0.417 > 385-0.583-0.167-0.167 -0.250 0.500 0.000 -0.500-0.500-0.750 0.250 0.250 > 0.750 > 389 0.500-0.250 0.000 0.250 0.750 0.250 -0.500-0.750-0.500 -0.250 0.000 > 0.500 > 393 0.500 0.000-0.250 0.000 0.500-0.250 -0.750-0.500-0.500 0.000-0.250 > 0.500 > 397 0.750 0.250 0.250 0.250-0.500 0.000 0.500 0.500 0.750 > -0.250-0.250-0.750 > 401-0.500 0.250 0.000 -0.250-0.750-0.250 0.500 0.750 0.500 0.250 > 0.000-0.500 > 405-0.500 0.000 0.250 0.000-0.500 0.250 0.750 0.500 0.500 0.000 > 0.250-0.500 > 409-0.750-0.250-0.250 -0.167 0.500 0.083 -0.417-0.500-0.667 0.167 0.250 > 0.667 > 413 0.417-0.250-0.083 0.167 0.667 0.250 -0.417-0.667-0.500 -0.167 0.083 > 0.500 > 417 0.417-0.083- 0.250 0.250 0.667 0.167 -0.500-0.667-0.417 -0.250-0.083 > 0.417 > 421 0.500 0.083-0.167 -0.250 0.417-0.083 -0.500-0.417-0.667 0.250 0.167 > 0.667 > 425 0.500-0.167 0.083 -0.083 0.417-0.250 -0.667-0.417-0.500 0.083-0.167 > 0.500 > 429 0.667 0.167 0.250 0.083 0.500-0.167 -0.667-0.500-0.417 -0.083-0.250 > 0.417 > 433 0.667 0.250 0.167 0.167-0.500-0.083 0.417 0.500 0.667 > -0.167-0.250-0.667 > 437-0.417 0.250 0.083 -0.167-0.667-0.250 0.417 0.667 0.500 > 0.167-0.083-0.500 > 441-0.417 0.083 0.250 -0.250-0.667-0.167 0.500 0.667 0.417 0.250 > 0.083-0.417 > 445-0.500-0.083 0.167 0.250-0.417 0.083 0.500 0.417 0.667 > -0.250-0.167-0.667 > 449-0.500 0.167-0.083 0.083-0.417 0.250 0.667 0.417 0.500 -0.083 > 0.167-0.500 > 453-0.667-0.167-0.250 -0.083-0.500 0.167 0.667 0.500 0.417 0.083 > 0.250-0.417 > 457-0.667-0.250-0.167 -0.333-0.417 0.000 0.417 0.417 0.083 0.333 > 0.333-0.083 > 461-0.417-0.333 0.000 0.333-0.083 0.333 0.417 0 .083 0.417 -0.333 > 0.000-0.417 > 465-0.417 0.000-0.333 0.000-0.417-0.333 0.083 0.417 0.417 > 0.000-0.333-0.417 > 469-0.083 0.333 0.333 0.333 0.417 0.000 -0.417-0.417-0.083 -0.333-0.333 > 0.083 > 473 0.417 0.333 0.000 -0.333 0.083-0.333 -0.417-0.083-0.417 0.333 0.000 > 0.417 > 477 0.417 0.000 0.333 0.000 0.417 0.333 -0.083-0.417-0.417 0.000 0.333 > 0.417 > 481 0.083-0.333-0.333 -0.250-0.417 0.083 0.500 0.417 0.167 0.250 > 0.333-0.167 > 485-0.500-0.333-0.083 0.250-0.167 0.333 0.500 0.167 0.417 -0.250 > 0.083-0.417 > 489-0.500-0.083-0.333 0.333-0.167 0.250 0.417 0.167 0.500 > -0.333-0.083-0.500 > 493-0.417 0.083-0.250 -0.333-0.500-0.083 0.417 0.500 0.167 0.333 > 0.250-0.167 > 497-0.417-0.250 0.083 -0.083-0.500-0.333 0.167 0.500 0.417 > 0.083-0.250-0.417 > 501-0.167 0.250 0.333 0.083-0.417-0.250 0.167 0.417 0.500 > -0.083-0.333-0.500 > 505-0.167 0.333 0.250 0.250 0.417-0.083 -0.500-0.417-0.167 -0.250-0.333 > 0.167 > 509 0.500 0.333 0.083 -0.250 0.167-0.333 -0.500-0.167-0.417 0.250-0.083 > 0.417 > 513 0.500 0.083 0.333 -0.333 0.167-0.250 -0.417-0.167-0.500 0.333 0.083 > 0.500 > 517 0.417-0.083 0.250 0.333 0.500 0.083 -0.417-0.500-0.167 -0.333-0.250 > 0.167 > 521 0.417 0.250-0.083 0.083 0.500 0.333 -0.167-0.500-0.417 -0.083 0.250 > 0.417 > 525 0.167-0.250-0.333 -0.083 0.417 0.250 -0.167-0.417-0.500 0.083 0.333 > 0.500 > 529 0.167-0.333-0.250 -0.167-0.417 0.167 0.583 0.417 0.250 0.167 > 0.333-0.250 > 533-0.583-0.333-0.167 0.167-0.250 0.333 0.583 0.250 0.417 -0.167 > 0.167-0.417 > 537-0.583-0.167-0.333 0.333-0.250 0.167 0.417 0.250 0.583 > -0.333-0.167-0.583 > 541-0.417 0.167-0.167 -0.333-0.583-0.167 0.417 0.583 0.250 0.333 > 0.167-0.250 > 545-0.417-0.167 0.167 -0.167-0.583-0.333 0.250 0.583 0.417 > 0.167-0.167-0.417 > 549-0.250 0.167 0.333 0.167-0.417-0.167 0.250 0.417 0.583 > -0.167-0.333-0.583 > 553-0.250 0.333 0.167 0.167 0.417-0.167 -0.583-0.417-0.250 -0.167-0.333 > 0.250 > 557 0.583 0.333 0.167 -0.167 0.250-0.333 -0.583-0.250-0.417 0.167-0.167 > 0.417 > 561 0.583 0.167 0.333 -0.333 0.250-0.167 -0.417-0.250-0.583 0.333 0.167 > 0.583 > 565 0.417-0.167 0.167 0.333 0.583 0.167 -0.417-0.583-0.250 -0.333-0.167 > 0.250 > 569 0.417 0.167-0.167 0.167 0.583 0.333 -0.250-0.583-0.417 -0.167 0.167 > 0.417 > 573 0.250-0.167-0.333 -0.167 0.417 0.167 -0.250-0.417-0.583 0.167 0.333 > 0.583 > 577 0.250-0.333-0.167 -0.083-0.417 0.250 0.667 0.417 0.333 0.083 > 0.333-0.333 > 581-0.667-0.333-0.250 0.083-0.333 0.333 0.667 0.333 0.417 -0.083 > 0.250-0.417 > 585-0.667-0.250-0.333 0.333-0.333 0.083 0.417 0.333 0.667 > -0.333-0.250-0.667 > 589-0.417 0.250-0.083 -0.333-0.667-0.250 0.417 0.667 0.333 0.333 > 0.083-0.333 > 593-0.417-0.083 0.250 -0.250-0.667-0.333 0.333 0.667 0.417 > 0.250-0.083-0.417 > 597-0.333 0.083 0.333 0.250-0.417-0.083 0.333 0.417 0.667 > -0.250-0.333-0.667 > 601-0.333 0.333 0.083 0.083 0.417-0.250 -0.667-0.417-0.333 -0.083-0.333 > 0.333 > 605 0.667 0.333 0.250 -0.083 0.333-0.333 -0.667-0.333-0.417 0.083-0.250 > 0.417 > 609 0.667 0.250 0.333 -0.333 0.333-0.083 -0.417-0.333-0.667 0.333 0.250 > 0.667 > 613 0.417-0.250 0.083 0.333 0.667 0.250 -0.417-0.667-0.333 -0.333-0.083 > 0.333 > 617 0.417 0.083-0.250 0.250 0.667 0.333 -0.333-0.667-0.417 -0.250 0.083 > 0.417 > 621 0.333-0.083-0.333 -0.250 0.417 0.083 -0.333-0.417-0.667 0.250 0.333 > 0.667 > 625 0.333-0.333-0.083 -0.083 0.167 0.000 -0.167-0.167-0.250 0.083 0.083 > 0.250 > 629 0.167-0.083 0.000 0.083 0.250 0.083 -0.167-0.250-0.167 -0.083 0.000 > 0.167 > 633 0.167 0.000-0.083 0.000 0.167-0.083 -0.250-0.167-0.167 0.000-0.083 > 0.167 > 637 0.250 0.083 0.083 0.08 3-0.167 0.000 0.167 0.167 0.250 > -0.083-0.083-0.250 > 641-0.167 0.083 0.000 -0.083-0.250-0.083 0.167 0.250 0.167 0.083 > 0.000-0.167 > 645-0.167 0.000 0.083 0.000-0.167 0.083 0.250 0.167 0.167 0.000 > 0.083-0.167 > 649-0.250-0.083-0.083 -0.167 0.250 0.000 -0.250-0.250-0.417 0.167 0.167 > 0.417 > 653 0.250-0.167 0.000 0.167 0.417 0.167 -0.250-0.417-0.250 -0.167 0.000 > 0.250 > 657 0.250 0.000-0.167 0.000 0.250-0.167 -0.417-0.250-0.250 0.000-0.167 > 0.250 > 661 0.417 0.167 0.167 0.167-0.250 0.000 0.250 0.250 0.417 > -0.167-0.167-0.417 > 665-0.250 0.167 0.000 -0.167-0.417-0.167 0.250 0.417 0.250 0.167 > 0.000-0.250 > 669-0.250 0.000 0.167 0.000-0.250 0.167 0.417 0.250 0.250 0.000 > 0.167-0.250 > 673-0.417-0.167-0.167 -0.250 0.333 0.000 -0.333-0.333-0.583 0.250 0.250 > 0.583 > 677 0.333-0.250 0.000 0.250 0.583 0.250 -0.333-0.583-0.333 -0.250 0.000 > 0.33 3 > 681 0.333 0.000-0.250 0.000 0.333-0.250 -0.583-0.333-0.333 0.000-0.250 > 0.333 > 685 0.583 0.250 0.250 0.250-0.333 0.000 0.333 0.333 0.583 > -0.250-0.250-0.583 > 689-0.333 0.250 0.000 -0.250-0.583-0.250 0.333 0.583 0.333 0.250 > 0.000-0.333 > 693-0.333 0.000 0.250 0.000-0.333 0.250 0.583 0.333 0.333 0.000 > 0.250-0.333 > 697-0.583-0.250-0.250 -0.333 0.417 0.000 -0.417-0.417-0.750 0.333 0.333 > 0.750 > 701 0.417-0.333 0.000 0.333 0.750 0.333 -0.417-0.750-0.417 -0.333 0.000 > 0.417 > 705 0.417 0.000-0.333 0.000 0.417-0.333 -0.750-0.417-0.417 0.000-0.333 > 0.417 > 709 0.750 0.333 0.333 0.333-0.417 0.000 0.417 0.417 0.750 > -0.333-0.333-0.750 > 713-0.417 0.333 0.000 -0.333-0.750-0.333 0.417 0.750 0.417 0.333 > 0.000-0.417 > 717-0.417 0.000 0.333 0.000-0.417 0.333 0.750 0.417 0.417 0.000 > 0.333-0.417 > 721-0.750-0.333-0.333 -0.417 0.500 0.000 -0.500-0.500-0.917 0.417 0.417 > 0.917 > 725 0.500-0.417 0.000 0.4 17 0.917 0.417 -0.500-0.917-0.500 -0.417 0.000 > 0.500 > 729 0.500 0.000-0.417 0.000 0.500-0.417 -0.917-0.500-0.500 0.000-0.417 > 0.500 > 733 0.917 0.417 0.417 0.417-0.500 0.000 0.500 0.500 0.917 > -0.417-0.417-0.917 > 737-0.500 0.417 0.000 -0.417-0.917-0.417 0.500 0.917 0.500 0.417 > 0.000-0.500 > 741-0.500 0.000 0.417 0.000-0.500 0.417 0.917 0.500 0.500 0.000 > 0.417-0.500 > 745-0.917-0.417-0.417 -0.333 0.500 0.083 -0.417-0.500-0.833 0.333 0.417 > 0.833 > 749 0.417-0.417-0.083 0.333 0.833 0.417 -0.417-0.833-0.500 -0.333 0.083 > 0.500 > 753 0.417-0.083-0.417 0.417 0.833 0.333 -0.500-0.833-0.417 -0.417-0.083 > 0.417 > 757 0.500 0.083-0.333 -0.417 0.417-0.083 -0.500-0.417-0.833 0.417 0.333 > 0.833 > 761 0.500-0.333 0.083 -0.083 0.417-0.417 -0.833-0.417-0.500 0.083-0.333 > 0.500 > 765 0.833 0.333 0.417 0.083 0.500-0.333 -0.833-0.500-0.417 -0.083-0.417 > 0.417 > 769 0.833 0.417 0.333 0.333-0.500-0.083 0.417 0.500 0. 833 > -0.333-0.417-0.833 > 773-0.417 0.417 0.083 -0.333-0.833-0.417 0.417 0.833 0.500 > 0.333-0.083-0.500 > 777-0.417 0.083 0.417 -0.417-0.833-0.333 0.500 0.833 0.417 0.417 > 0.083-0.417 > 781-0.500-0.083 0.333 0.417-0.417 0.083 0.500 0.417 0.833 > -0.417-0.333-0.833 > 785-0.500 0.333-0.083 0.083-0.417 0.417 0.833 0.417 0.500 -0.083 > 0.333-0.500 > 789-0.833-0.333-0.417 -0.083-0.500 0.333 0.833 0.500 0.417 0.083 > 0.417-0.417 > 793-0.833-0.417-0.333 -0.250 0.500 0.167 -0.333-0.500-0.750 0.250 0.417 > 0.750 > 797 0.333-0.417-0.167 0.250 0.750 0.417 -0.333-0.750-0.500 -0.250 0.167 > 0.500 > 801 0.333-0.167-0.417 0.417 0.750 0.250 -0.500-0.750-0.333 -0.417-0.167 > 0.333 > 805 0.500 0.167-0.250 -0.417 0.333-0.167 -0.500-0.333-0.750 0.417 0.250 > 0.750 > 809 0.500-0.250 0.167 -0.167 0.333-0.417 -0.750-0.333-0.500 0.167-0.250 > 0.500 > 813 0.750 0.250 0.417 0.167 0.500-0.250 -0.750-0.500-0.333 -0.167-0.417 > 0.333 > 817 0.750 0.417 0.250 0.250-0.500-0.167 0.333 0.500 0.750 > -0.250-0.417-0.750 > 821-0.333 0.417 0.167 -0.250-0.750-0.417 0.333 0.750 0.500 > 0.250-0.167-0.500 > 825-0.333 0.167 0.417 -0.417-0.750-0.250 0.500 0.750 0.333 0.417 > 0.167-0.333 > 829-0.500-0.167 0.250 0.417-0.333 0.167 0.500 0.333 0.750 > -0.417-0.250-0.750 > 833-0.500 0.250-0.167 0.167-0.333 0.417 0.750 0.333 0.500 -0.167 > 0.250-0.500 > 837-0.750-0.250-0.417 -0.167-0.500 0.250 0.750 0.500 0.333 0.167 > 0.417-0.333 > 841-0.750-0.417-0.250 -0.083 0.000 0.000 0.000 0.000-0.083 0.083 0.083 > 0.083 > 845 0.000-0.083 0.000 0.083 0.000 0.000 0.000 0.000 0.083 > -0.083-0.083-0.083 > 849 0.000 0.083 0.000 -0.250 0.000 0.000 0.000 0.000-0.250 0.250 0.250 > 0.250 > 853 0.000-0.250 0.000 0.250 0.000 0.000 0.000 0.000 0.250 > -0.250 -0.250-0.250 > 857 0.000 0.250 0.000 -0.417 0.000 0.000 0.000 0 .000-0.417 0.417 0.417 > 0.417 > 861 0.000-0.417 0.000 0.417 0.000 0.000 0.000 0.000 0.417 > -0.417-0.417-0.417 > 865 0.000 0.417 0.000 > > -P-0000 timing point number 50 > -P-0000 -cpu time = 6.26 seconds > -P-0000 -real time = 6.26 seconds > -P-0000 > number of q-points found 29 > find q-points q = k - k1 and translate in first BZ > q-points [reduced coordinates] > 0.000010 0.000020 0.000030 > -0.083333 -0.166667 0.000000 > -0.083333 -0.333333 0.000000 > -0.166667 -0.250000 0.000000 > -0.083333 -0.250000 0.083333 > -0.083333 -0.500000 0.000000 > -0.166667 -0.416667 0.000000 > -0.083333 -0.416667 0.083333 > -0.250000 -0.333333 0.000000 > -0.166667 -0.333333 0.083333 > -0.083333 -0.333333 0.166667 > -0.083333 0.333333 0.000000 > -0.166667 0.416667 0.000000 > -0.250000 -0.500000 0.000000 > -0.166667 -0.500000 0.08333 3 > -0.333333 -0.416667 0.000000 > -0.250000 -0.416667 0.083333 > -0.166667 -0.416667 0.166667 > -0.083333 -0.416667 0.250000 > -0.083333 0.166667 0.000000 > -0.166667 0.250000 0.000000 > -0.250000 0.333333 0.000000 > -0.333333 -0.583333 0.000000 > -0.416667 -0.500000 0.000000 > -0.333333 -0.500000 0.083333 > -0.250000 -0.500000 0.166667 > -0.083333 0.000000 0.000000 > -0.250000 0.000000 0.000000 > -0.416667 0.000000 0.000000 > > -P-0000 timing point number 60 > -P-0000 -cpu time = 6.41 seconds > -P-0000 -real time = 6.41 seconds > -P-0000 > FFT wavefunctions to real space... > done > > > screening : writing wfs in real and G space on file > > opening file: GaP_LDA_gwa_conv-1-1\2_WFR > > opening file: GaP_LDA_gwa_conv-1-1\2_WFG > -P-0000 timing point number 70 > -P-0000 -cpu time = 14.02 secon ds > -P-0000 -real time = 14.02 seconds > -P-0000 > > fermi : total number of electrons = 18 > > fermi : input and calculated number of electrons differ by 0.00000000 > top of valence [eV] 2.20 > bottom of conduction [eV] 3.74 > Fermi energy [eV] 2.97 > > density: calculating charge density > reading wavefunctions from file > total number of electrons per unit cell = 17.8542 > average of density, n = 0.0666 > r_s = 1.5302 > omega_plasma = 24.8983 [eV] > > -P-0000 timing point number 80 > -P-0000 -cpu time = 15.24 seconds > -P-0000 -real time = 15.24 seconds > -P-0000 > > calculating chi0 at frequencies [eV] : > 1 0.000000E+00 0.000000E+00 > 2 0.000000E+00 1.670000E+01 > > end of initialization > > -P-0000 timing point number 90 > -P-0000 -cpu time = 15.24 seconds > -P-0000 -real time = 15.24 seconds > -P-0000 > > ---------------------- ---------------------------------------------------------- > screening : beginning of the main loop > > > q-point number 1 q = ( 0.000010, 0.000020, 0.000030) [r.l.u.] > > -P-0000 timing point number 100 > -P-0000 -cpu time = 15.24 seconds > -P-0000 -real time = 15.24 seconds > -P-0000 > > findggp : Analyzing symmetries at q point : 0.00001 0.00002 0.00003 > > findggp : found identity with index : 1 > symq3 : found symmetry 1 preserves q > symq3 : found symmetry 4 + TimeReversal preserves q > findggp : not enough symmetries to reduce the number of pair > distrb2: enter > mpi_enreg%parareel= 0 > mpi_enreg%paralbd= 0 > mpi_enreg%paral_compil_respfn= 0 > > distrb2: WARNING - > nkpt*nsppol is not a multiple of nproc > The k-point parallelisation is not efficient. > distrb2: exit > -P-0000 P screening : treating k-poin t 1 and spin 1 by node 0 > -P-0000 P screening : treating k-poi nt 2 and spin 1 by node 0 > -P-0000 P screening : treating k-point 3 and spin 1 by node 0 > -P-0000 P screening : treating k-point 4 and spin 1 by node 0 > -P-0000 P screening : treating k-point 5 and spin 1 by node 0 > -P-0000 P screening : treating k-point 6 and spin 1 by node 0 > -P-0000 P screening : treating k-point 7 and spin 1 by node 0 > -P-0000 P screening : treating k-point 8 and spin 1 by node 0 > -P-0000 P screening : treating k-point 9 and spin 1 by node 0 > -P-0000 P screening : treating k-point 10 and spin 1 by node 0 > -P-0000 P screening : treating k-point 11 and spin 1 by node 0 > -P-0000 P screening : treating k-point 12 and spin 1 by node 0 > -P-0000 P screening : treating k-point 13 and spin 1 by node 0 > -P-0000 P screening : treating k-point 14 and spin 1 by node 0 > -P-0000 P screening : treating k-point 15 and spin 1 by node 0 > -P-0000 P screening : treating k-point 1 6 and spin 1 by node 0 > -P-0000 P screening : treating k-point 17 and spin 1 by node 0 > -P-0000 P screening : treating k-point 18 and spin 1 by node 0 > -P-0000 P screening : treating k-point 19 and spin 1 by node 0 > -P-0000 P screening : treating k-point 20 and spin 1 by node 0 > -P-0000 P screening : treating k-point 21 and spin 1 by node 0 > -P-0000 P screening : treating k-point 22 and spin 1 by node 0 > -P-0000 P screening : treating k-point 23 and spin 1 by node 0 > -P-0000 P screening : treating k-point 24 and spin 1 by node 0 > -P-0000 P screening : treating k-point 25 and spin 1 by node 0 > -P-0000 P screening : treating k-point 26 and spin 1 by node 0 > -P-0000 P screening : treating k-point 27 and spin 1 by node 0 > -P-0000 P screening : treating k-point 28 and spin 1 by node 0 > -P-0000 P screening : treating k-point 29 and spin 1 by node 0 > -P-0000 P screening : treating k-po int 30 and spin 1 by node 0 > -P-0000 P screening : treating k- point 31 and spin 1 by node 0 > -P-0000 P screening : treating k-point 32 and spin 1 by node 0 > -P-0000 P screening : treating k-point 33 and spin 1 by node 0 > -P-0000 P screening : treating k-point 34 and spin 1 by node 0 > -P-0000 P screening : treating k-point 35 and spin 1 by node 0 > -P-0000 P screening : treating k-point 36 and spin 1 by node 0 > -P-0000 P screening : treating k-point 37 and spin 1 by node 0 > -P-0000 P screening : treating k-point 38 and spin 1 by node 0 > -P-0000 P screening : treating k-point 39 and spin 1 by node 0 > -P-0000 P screening : treating k-point 40 and spin 1 by node 0 > -P-0000 P screening : treating k-point 41 and spin 1 by node 0 > -P-0000 P screening : treating k-point 42 and spin 1 by node 0 > -P-0000 P screening : treating k-point 43 and spin 1 by node 0 > -P-0000 P screening : treating k-point 44 and spin 1 by node 0 > -P-0000 P screening : treatin g k-point 45 and spin 1 by node 0 > -P-0000 P screening : treating k-point 46 and spin 1 by node 0 > -P-0000 P screening : treating k-point 47 and spin 1 by node 0 > -P-0000 P screening : treating k-point 48 and spin 1 by node 0 > -P-0000 P screening : treating k-point 49 and spin 1 by node 0 > -P-0000 P screening : treating k-point 50 and spin 1 by node 0 > -P-0000 P screening : treating k-point 51 and spin 1 by node 0 > -P-0000 P screening : treating k-point 52 and spin 1 by node 0 > -P-0000 P screening : treating k-point 53 and spin 1 by node 0 > -P-0000 P screening : treating k-point 54 and spin 1 by node 0 > -P-0000 P screening : treating k-point 55 and spin 1 by node 0 > -P-0000 P screening : treating k-point 56 and spin 1 by node 0 > -P-0000 P screening : treating k-point 57 and spin 1 by node 0 > -P-0000 P screening : treating k-point 58 and spin 1 by node 0 > -P-0000 P screening : tr eating k-point 59 and spin 1 by node 0 > -P-0000 P screening : treating k-point 60 and spin 1 by node 0 > -P-0000 P screening : treating k-point 61 and spin 1 by node 0 > -P-0000 P screening : treating k-point 62 and spin 1 by node 0 > -P-0000 P screening : treating k-point 63 and spin 1 by node 0 > -P-0000 P screening : treating k-point 64 and spin 1 by node 0 > -P-0000 P screening : treating k-point 65 and spin 1 by node 0 > -P-0000 P screening : treating k-point 66 and spin 1 by node 0 > -P-0000 P screening : treating k-point 67 and spin 1 by node 0 > -P-0000 P screening : treating k-point 68 and spin 1 by node 0 > -P-0000 P screening : treating k-point 69 and spin 1 by node 0 > -P-0000 P screening : treating k-point 70 and spin 1 by node 0 > -P-0000 P screening : treating k-point 71 and spin 1 by node 0 > -P-0000 P screening : treating k-point 72 and spin 1 by node 0 > -P-0000 P screening : treating k-point 73 and spin 1 by node 0 > -P-0000 P screenin g : treating k-point 74 and spin 1 by node 0 > -P-0000 P screening : treating k-point 75 and spin 1 by node 0 > -P-0000 P screening : treating k-point 76 and spin 1 by node 0 > -P-0000 P screening : treating k-point 77 and spin 1 by node 0 > -P-0000 P screening : treating k-point 78 and spin 1 by node 0 > -P-0000 P screening : treating k-point 79 and spin 1 by node 0 > -P-0000 P screening : treating k-point 80 and spin 1 by node 0 > -P-0000 P screening : treating k-point 81 and spin 1 by node 0 > -P-0000 P screening : treating k-point 82 and spin 1 by node 0 > -P-0000 P screening : treating k-point 83 and spin 1 by node 0 > -P-0000 P screening : treating k-point 84 and spin 1 by node 0 > -P-0000 P screening : treating k-point 85 and spin 1 by node 0 > -P-0000 P screening : treating k-point 86 and spin 1 by node 0 > -P-0000 P screening : treating k-point 87 and spin 1 by node 0 > -P-0000 P scr eening : treating k-point 88 and spin 1 by node 0 > -P-0000 P s creening : treating k-point 89 and spin 1 by node 0 > -P-0000 P screening : treating k-point 90 and spin 1 by node 0 > -P-0000 P screening : treating k-point 91 and spin 1 by node 0 > -P-0000 P screening : treating k-point 92 and spin 1 by node 0 > -P-0000 P screening : treating k-point 93 and spin 1 by node 0 > -P-0000 P screening : treating k-point 94 and spin 1 by node 0 > -P-0000 P screening : treating k-point 95 and spin 1 by node 0 > -P-0000 P screening : treating k-point 96 and spin 1 by node 0 > -P-0000 P screening : treating k-point 97 and spin 1 by node 0 > -P-0000 P screening : treating k-point 98 and spin 1 by node 0 > -P-0000 P screening : treating k-point 99 and spin 1 by node 0 > -P-0000 P screening : treating k-point 100 and spin 1 by node 0 > -P-0000 P screening : treating k-point 101 and spin 1 by node 0 > -P-0000 P screening : treating k-point 102 and spin 1 by node 0 > -P-0 000 P screening : treating k-point 103 and spin 1 by node 0 > -P-0000 P screening : treating k-point 104 and spin 1 by node 0 > -P-0000 P screening : treating k-point 105 and spin 1 by node 0 > -P-0000 P screening : treating k-point 106 and spin 1 by node 0 > -P-0000 P screening : treating k-point 107 and spin 1 by node 0 > -P-0000 P screening : treating k-point 108 and spin 1 by node 0 > -P-0000 P screening : treating k-point 109 and spin 1 by node 0 > -P-0000 P screening : treating k-point 110 and spin 1 by node 0 > -P-0000 P screening : treating k-point 111 and spin 1 by node 0 > -P-0000 P screening : treating k-point 112 and spin 1 by node 0 > -P-0000 P screening : treating k-point 113 and spin 1 by node 0 > -P-0000 P screening : treating k-point 114 and spin 1 by node 0 > -P-0000 P screening : treating k-point 115 and spin 1 by node 0 > -P-0000 P screening : treating k-point 116 and spin 1 by node 0 > -P-0000 P screening : treating k-point 117 and spin 1 by node 0 > -P-0000 P screening : treating k-point 118 and spin 1 by node 0 > -P-0000 P screening : treating k-point 119 and spin 1 by node 0 > -P-0000 P screening : treating k-point 120 and spin 1 by node 0 > -P-0000 P screening : treating k-point 121 and spin 1 by node 0 > -P-0000 P screening : treating k-point 122 and spin 1 by node 0 > -P-0000 P screening : treating k-point 123 and spin 1 by node 0 > -P-0000 P screening : treating k-point 124 and spin 1 by node 0 > -P-0000 P screening : treating k-point 125 and spin 1 by node 0 > -P-0000 P screening : treating k-point 126 and spin 1 by node 0 > -P-0000 P screening : treating k-point 127 and spin 1 by node 0 > -P-0000 P screening : treating k-point 128 and spin 1 by node 0 > -P-0000 P screening : treating k-point 129 and spin 1 by node 0 > -P-0000 P screening : treating k-point 130 and spin 1 by node 0 > -P-0000 P screening : treating k-poi nt 131 and spin 1 by node 0 > -P-0000 P screening : treating k-point 132 and spin 1 by node 0 > -P-0000 P screening : treating k-point 133 and spin 1 by node 0 > -P-0000 P screening : treating k-point 134 and spin 1 by node 0 > -P-0000 P screening : treating k-point 135 and spin 1 by node 0 > -P-0000 P screening : treating k-point 136 and spin 1 by node 0 > -P-0000 P screening : treating k-point 137 and spin 1 by node 0 > -P-0000 P screening : treating k-point 138 and spin 1 by node 0 > -P-0000 P screening : treating k-point 139 and spin 1 by node 0 > -P-0000 P screening : treating k-point 140 and spin 1 by node 0 > -P-0000 P screening : treating k-point 141 and spin 1 by node 0 > -P-0000 P screening : treating k-point 142 and spin 1 by node 0 > -P-0000 P screening : treating k-point 143 and spin 1 by node 0 > -P-0000 P screening : treating k-point 144 and spin 1 by node 0 > -P-0000 P screeni ng : treating k-point 145 and spin 1 by node 0 > -P-0000 P scre ening : treating k-point 146 and spin 1 by node 0 > -P-0000 P screening : treating k-point 147 and spin 1 by node 0 > -P-0000 P screening : treating k-point 148 and spin 1 by node 0 > -P-0000 P screening : treating k-point 149 and spin 1 by node 0 > -P-0000 P screening : treating k-point 150 and spin 1 by node 0 > -P-0000 P screening : treating k-point 151 and spin 1 by node 0 > -P-0000 P screening : treating k-point 152 and spin 1 by node 0 > -P-0000 P screening : treating k-point 153 and spin 1 by node 0 > -P-0000 P screening : treating k-point 154 and spin 1 by node 0 > -P-0000 P screening : treating k-point 155 and spin 1 by node 0 > -P-0000 P screening : treating k-point 156 and spin 1 by node 0 > -P-0000 P screening : treating k-point 157 and spin 1 by node 0 > -P-0000 P screening : treating k-point 158 and spin 1 by node 0 > -P-0000 P screening : treating k-point 159 and spin 1 by node 0 & gt; -P-0000 P screening : treating k-point 160 and spin 1 by node 0 > -P-0000 P screening : treating k-point 161 and spin 1 by node 0 > -P-0000 P screening : treating k-point 162 and spin 1 by node 0 > -P-0000 P screening : treating k-point 163 and spin 1 by node 0 > -P-0000 P screening : treating k-point 164 and spin 1 by node 0 > -P-0000 P screening : treating k-point 165 and spin 1 by node 0 > -P-0000 P screening : treating k-point 166 and spin 1 by node 0 > -P-0000 P screening : treating k-point 167 and spin 1 by node 0 > -P-0000 P screening : treating k-point 168 and spin 1 by node 0 > -P-0000 P screening : treating k-point 169 and spin 1 by node 0 > -P-0000 P screening : treating k-point 170 and spin 1 by node 0 > -P-0000 P screening : treating k-point 171 and spin 1 by node 0 > -P-0000 P screening : treating k-point 172 and spin 1 by node 0 > -P-0000 P screening : treating k-point 173 and sp in 1 by node 0 > -P-0000 P screening : treating k-point 174 and spin 1 by node 0 > -P-0000 P screening : treating k-point 175 and spin 1 by node 0 > -P-0000 P screening : treating k-point 176 and spin 1 by node 0 > -P-0000 P screening : treating k-point 177 and spin 1 by node 0 > -P-0000 P screening : treating k-point 178 and spin 1 by node 0 > -P-0000 P screening : treating k-point 179 and spin 1 by node 0 > -P-0000 P screening : treating k-point 180 and spin 1 by node 0 > -P-0000 P screening : treating k-point 181 and spin 1 by node 0 > -P-0000 P screening : treating k-point 182 and spin 1 by node 0 > -P-0000 P screening : treating k-point 183 and spin 1 by node 0 > -P-0000 P screening : treating k-point 184 and spin 1 by node 0 > -P-0000 P screening : treating k-point 185 and spin 1 by node 0 > -P-0000 P screening : treating k-point 186 and spin 1 by node 0 > -P-0000 P screening : treating k-point 187 and spin 1 by node 0 > -P-0000 P screening : treati ng k-point 188 and spin 1 by node 0 > -P-0000 P screening : treating k-point 189 and spin 1 by node 0 > -P-0000 P screening : treating k-point 190 and spin 1 by node 0 > -P-0000 P screening : treating k-point 191 and spin 1 by node 0 > -P-0000 P screening : treating k-point 192 and spin 1 by node 0 > -P-0000 P screening : treating k-point 193 and spin 1 by node 0 > -P-0000 P screening : treating k-point 194 and spin 1 by node 0 > -P-0000 P screening : treating k-point 195 and spin 1 by node 0 > -P-0000 P screening : treating k-point 196 and spin 1 by node 0 > -P-0000 P screening : treating k-point 197 and spin 1 by node 0 > -P-0000 P screening : treating k-point 198 and spin 1 by node 0 > -P-0000 P screening : treating k-point 199 and spin 1 by node 0 > -P-0000 P screening : treating k-point 200 and spin 1 by node 0 > -P-0000 P screening : treating k-point 201 and spin 1 by node 0 > -P-0000 P screening : treating k-point 202 and spin 1 by node 0 > -P-000 0 P screening : treating k-point 203 and spin 1 by node 0 > -P-0000 P screening : treating k-point 204 and spin 1 by node 0 > -P-0000 P screening : treating k-point 205 and spin 1 by node 0 > -P-0000 P screening : treating k-point 206 and spin 1 by node 0 > -P-0000 P screening : treating k-point 207 and spin 1 by node 0 > -P-0000 P screening : treating k-point 208 and spin 1 by node 0 > -P-0000 P screening : treating k-point 209 and spin 1 by node 0 > -P-0000 P screening : treating k-point 210 and spin 1 by node 0 > -P-0000 P screening : treating k-point 211 and spin 1 by node 0 > -P-0000 P screening : treating k-point 212 and spin 1 by node 0 > -P-0000 P screening : treating k-point 213 and spin 1 by node 0 > -P-0000 P screening : treating k-point 214 and spin 1 by node 0 > -P-0000 P screening : treating k-point 215 and spin 1 by node 0 > -P-0000 P screening : treating k-point 216 and spin 1 by nod e 0 > -P-0000 P screening : treating k-point 217 and spin 1 by node 0 > -P-0000 P screening : treating k-point 218 and spin 1 by node 1 > -P-0000 P screening : treating k-point 219 and spin 1 by node 1 > -P-0000 P screening : treating k-point 220 and spin 1 by node 1 > -P-0000 P screening : treating k-point 221 and spin 1 by node 1 > -P-0000 P screening : treating k-point 222 and spin 1 by node 1 > -P-0000 P screening : treating k-point 223 and spin 1 by node 1 > -P-0000 P screening : treating k-point 224 and spin 1 by node 1 > -P-0000 P screening : treating k-point 225 and spin 1 by node 1 > -P-0000 P screening : treating k-point 226 and spin 1 by node 1 > -P-0000 P screening : treating k-point 227 and spin 1 by node 1 > -P-0000 P screening : treating k-point 228 and spin 1 by node 1 > -P-0000 P screening : treating k-point 229 and spin 1 by node 1 > -P-0000 P screening : treating k-point 23 0 and spin 1 by node 1 > -P-0000 P screening : treating k-point 231 and spin 1 by node 1 > -P-0000 P screening : treating k-point 232 and spin 1 by node 1 > -P-0000 P screening : treating k-point 233 and spin 1 by node 1 > -P-0000 P screening : treating k-point 234 and spin 1 by node 1 > -P-0000 P screening : treating k-point 235 and spin 1 by node 1 > -P-0000 P screening : treating k-point 236 and spin 1 by node 1 > -P-0000 P screening : treating k-point 237 and spin 1 by node 1 > -P-0000 P screening : treating k-point 238 and spin 1 by node 1 > -P-0000 P screening : treating k-point 239 and spin 1 by node 1 > -P-0000 P screening : treating k-point 240 and spin 1 by node 1 > -P-0000 P screening : treating k-point 241 and spin 1 by node 1 > -P-0000 P screening : treating k-point 242 and spin 1 by node 1 > -P-0000 P screening : treating k-point 243 and spin 1 by node 1 > -P-0000 P screening : treating k-point 244 and spin 1 by node 1 > -P-0000 P screening : treating k-point 245 and spin 1 by node 1 > -P-0000 P screening : treating k-point 246 and spin 1 by node 1 > -P-0000 P screening : treating k-point 247 and spin 1 by node 1 > -P-0000 P screening : treating k-point 248 and spin 1 by node 1 > -P-0000 P screening : treating k-point 249 and spin 1 by node 1 > -P-0000 P screening : treating k-point 250 and spin 1 by node 1 > -P-0000 P screening : treating k-point 251 and spin 1 by node 1 > -P-0000 P screening : treating k-point 252 and spin 1 by node 1 > -P-0000 P screening : treating k-point 253 and spin 1 by node 1 > -P-0000 P screening : treating k-point 254 and spin 1 by node 1 > -P-0000 P screening : treating k-point 255 and spin 1 by node 1 > -P-0000 P screening : treating k-point 256 and spin 1 by node 1 > -P-0000 P screening : treating k-point 257 and spin 1 by node 1 > -P-0000 P screening : treating k-point 258 and spin 1 by node 1 > - P-0000 P screening : treating k-point 259 and spin 1 by node 1 > ; -P-0000 P screening : treating k-point 260 and spin 1 by node 1 > -P-0000 P screening : treating k-point 261 and spin 1 by node 1 > -P-0000 P screening : treating k-point 262 and spin 1 by node 1 > -P-0000 P screening : treating k-point 263 and spin 1 by node 1 > -P-0000 P screening : treating k-point 264 and spin 1 by node 1 > -P-0000 P screening : treating k-point 265 and spin 1 by node 1 > -P-0000 P screening : treating k-point 266 and spin 1 by node 1 > -P-0000 P screening : treating k-point 267 and spin 1 by node 1 > -P-0000 P screening : treating k-point 268 and spin 1 by node 1 > -P-0000 P screening : treating k-point 269 and spin 1 by node 1 > -P-0000 P screening : treating k-point 270 and spin 1 by node 1 > -P-0000 P screening : treating k-point 271 and spin 1 by node 1 > -P-0000 P screening : treating k-point 272 and spin 1 by node 1 > -P-0000 P screening : treating k-point 273 and spin 1 by node 1 > -P-0000 P screening : treating k-point 274 and spin 1 by node 1 > -P-0000 P screening : treating k-point 275 and spin 1 by node 1 > -P-0000 P screening : treating k-point 276 and spin 1 by node 1 > -P-0000 P screening : treating k-point 277 and spin 1 by node 1 > -P-0000 P screening : treating k-point 278 and spin 1 by node 1 > -P-0000 P screening : treating k-point 279 and spin 1 by node 1 > -P-0000 P screening : treating k-point 280 and spin 1 by node 1 > -P-0000 P screening : treating k-point 281 and spin 1 by node 1 > -P-0000 P screening : treating k-point 282 and spin 1 by node 1 > -P-0000 P screening : treating k-point 283 and spin 1 by node 1 > -P-0000 P screening : treating k-point 284 and spin 1 by node 1 > -P-0000 P screening : treating k-point 285 and spin 1 by node 1 > -P-0000 P screening : treating k-point 286 and spin 1 by node 1 > -P-0000 P screening : treating k- point 287 and spin 1 by node 1 > -P-0000 P screening : treating k-point 288 and spin 1 by node 1 > -P-0000 P screening : treating k-point 289 and spin 1 by node 1 > -P-0000 P screening : treating k-point 290 and spin 1 by node 1 > -P-0000 P screening : treating k-point 291 and spin 1 by node 1 > -P-0000 P screening : treating k-point 292 and spin 1 by node 1 > -P-0000 P screening : treating k-point 293 and spin 1 by node 1 > -P-0000 P screening : treating k-point 294 and spin 1 by node 1 > -P-0000 P screening : treating k-point 295 and spin 1 by node 1 > -P-0000 P screening : treating k-point 296 and spin 1 by node 1 > -P-0000 P screening : treating k-point 297 and spin 1 by node 1 > -P-0000 P screening : treating k-point 298 and spin 1 by node 1 > -P-0000 P screening : treating k-point 299 and spin 1 by node 1 > -P-0000 P screening : treating k-point 300 and spin 1 by node 1 > -P-0000 P screening : treating k-point 301 and spin 1 by node 1 > -P-0000 P sc reening : treating k-point 302 and spin 1 by node 1 > -P-0000 P screening : treating k-point 303 and spin 1 by node 1 > -P-0000 P screening : treating k-point 304 and spin 1 by node 1 > -P-0000 P screening : treating k-point 305 and spin 1 by node 1 > -P-0000 P screening : treating k-point 306 and spin 1 by node 1 > -P-0000 P screening : treating k-point 307 and spin 1 by node 1 > -P-0000 P screening : treating k-point 308 and spin 1 by node 1 > -P-0000 P screening : treating k-point 309 and spin 1 by node 1 > -P-0000 P screening : treating k-point 310 and spin 1 by node 1 > -P-0000 P screening : treating k-point 311 and spin 1 by node 1 > -P-0000 P screening : treating k-point 312 and spin 1 by node 1 > -P-0000 P screening : treating k-point 313 and spin 1 by node 1 > -P-0000 P screening : treating k-point 314 and spin 1 by node 1 > -P-0000 P screening : treating k-point 315 and spin 1 by node 1> -P-0000 P screening : treating k-point 316 and spin 1 by node 1 > -P-0000 P screening : treating k-point 317 and spin 1 by node 1 > -P-0000 P screening : treating k-point 318 and spin 1 by node 1 > -P-0000 P screening : treating k-point 319 and spin 1 by node 1 > -P-0000 P screening : treating k-point 320 and spin 1 by node 1 > -P-0000 P screening : treating k-point 321 and spin 1 by node 1 > -P-0000 P screening : treating k-point 322 and spin 1 by node 1 > -P-0000 P screening : treating k-point 323 and spin 1 by node 1 > -P-0000 P screening : treating k-point 324 and spin 1 by node 1 > -P-0000 P screening : treating k-point 325 and spin 1 by node 1 > -P-0000 P screening : treating k-point 326 and spin 1 by node 1 > -P-0000 P screening : treating k-point 327 and spin 1 by node 1 > -P-0000 P screening : treating k-point 328 and spin 1 by node 1 > -P-0000 P screening : treating k-point 329 and spin 1 by node 1 > -P-0000 P screening : treating k-point 330 a nd spin 1 by node 1 > -P-0000 P screening : treating k-point 331 and spin 1 by node 1 > -P-0000 P screening : treating k-point 332 and spin 1 by node 1 > -P-0000 P screening : treating k-point 333 and spin 1 by node 1 > -P-0000 P screening : treating k-point 334 and spin 1 by node 1 > -P-0000 P screening : treating k-point 335 and spin 1 by node 1 > -P-0000 P screening : treating k-point 336 and spin 1 by node 1 > -P-0000 P screening : treating k-point 337 and spin 1 by node 1 > -P-0000 P screening : treating k-point 338 and spin 1 by node 1 > -P-0000 P screening : treating k-point 339 and spin 1 by node 1 > -P-0000 P screening : treating k-point 340 and spin 1 by node 1 > -P-0000 P screening : treating k-point 341 and spin 1 by node 1 > -P-0000 P screening : treating k-point 342 and spin 1 by node 1 > -P-0000 P screening : treating k-point 343 and spin 1 by node 1 > -P-0000 P screening : tre ating k-point 344 and spin 1 by node 1 > -P-0000 P screening : treating k-point 345 and spin 1 by node 1 > -P-0000 P screening : treating k-point 346 and spin 1 by node 1 > -P-0000 P screening : treating k-point 347 and spin 1 by node 1 > -P-0000 P screening : treating k-point 348 and spin 1 by node 1 > -P-0000 P screening : treating k-point 349 and spin 1 by node 1 > -P-0000 P screening : treating k-point 350 and spin 1 by node 1 > -P-0000 P screening : treating k-point 351 and spin 1 by node 1 > -P-0000 P screening : treating k-point 352 and spin 1 by node 1 > -P-0000 P screening : treating k-point 353 and spin 1 by node 1 > -P-0000 P screening : treating k-point 354 and spin 1 by node 1 > -P-0000 P screening : treating k-point 355 and spin 1 by node 1 > -P-0000 P screening : treating k-point 356 and spin 1 by node 1 > -P-0000 P screening : treating k-point 357 and spin 1 by node 1 > -P-0000 P screening : treating k-point 358 and spin 1 by node 1 > -P-0 000 P screening : treating k-point 359 and spin 1 by node 1 > -P-0000 P screening : treating k-point 360 and spin 1 by node 1 > -P-0000 P screening : treating k-point 361 and spin 1 by node 1 > -P-0000 P screening : treating k-point 362 and spin 1 by node 1 > -P-0000 P screening : treating k-point 363 and spin 1 by node 1 > -P-0000 P screening : treating k-point 364 and spin 1 by node 1 > -P-0000 P screening : treating k-point 365 and spin 1 by node 1 > -P-0000 P screening : treating k-point 366 and spin 1 by node 1 > -P-0000 P screening : treating k-point 367 and spin 1 by node 1 > -P-0000 P screening : treating k-point 368 and spin 1 by node 1 > -P-0000 P screening : treating k-point 369 and spin 1 by node 1 > -P-0000 P screening : treating k-point 370 and spin 1 by node 1 > -P-0000 P screening : treating k-point 371 and spin 1 by node 1 > -P-0000 P screening : treating k-point 372 and spin 1 by node 1 > -P-0000 P screening : treating k-point 373 and spin 1 by node 1 > -P-0000 P screening : treating k-point 374 and spin 1 by node 1 > -P-0000 P screening : treating k-point 375 and spin 1 by node 1 > -P-0000 P screening : treating k-point 376 and spin 1 by node 1 > -P-0000 P screening : treating k-point 377 and spin 1 by node 1 > -P-0000 P screening : treating k-point 378 and spin 1 by node 1 > -P-0000 P screening : treating k-point 379 and spin 1 by node 1 > -P-0000 P screening : treating k-point 380 and spin 1 by node 1 > -P-0000 P screening : treating k-point 381 and spin 1 by node 1 > -P-0000 P screening : treating k-point 382 and spin 1 by node 1 > -P-0000 P screening : treating k-point 383 and spin 1 by node 1 > -P-0000 P screening : treating k-point 384 and spin 1 by node 1 > -P-0000 P screening : treating k-point 385 and spin 1 by node 1 > -P-0000 P screening : treating k-point 386 and spin 1 by node 1 > -P-0000 P screening : treating k-poi nt 387 and spin 1 by node 1 > -P-0000 P screening : treating k-point 388 and spin 1 by node 1 > -P-0000 P screening : treating k-point 389 and spin 1 by node 1 > -P-0000 P screening : treating k-point 390 and spin 1 by node 1 > -P-0000 P screening : treating k-point 391 and spin 1 by node 1 > -P-0000 P screening : treating k-point 392 and spin 1 by node 1 > -P-0000 P screening : treating k-point 393 and spin 1 by node 1 > -P-0000 P screening : treating k-point 394 and spin 1 by node 1 > -P-0000 P screening : treating k-point 395 and spin 1 by node 1 > -P-0000 P screening : treating k-point 396 and spin 1 by node 1 > -P-0000 P screening : treating k-point 397 and spin 1 by node 1 > -P-0000 P screening : treating k-point 398 and spin 1 by node 1 > -P-0000 P screening : treating k-point 399 and spin 1 by node 1 > -P-0000 P screening : treating k-point 400 and spin 1 by node 1 > -P-0000 P screeni ng : treating k-point 401 and spin 1 by node 1 > -P-0000 P scre ening : treating k-point 402 and spin 1 by node 1 > -P-0000 P screening : treating k-point 403 and spin 1 by node 1 > -P-0000 P screening : treating k-point 404 and spin 1 by node 1 > -P-0000 P screening : treating k-point 405 and spin 1 by node 1 > -P-0000 P screening : treating k-point 406 and spin 1 by node 1 > -P-0000 P screening : treating k-point 407 and spin 1 by node 1 > -P-0000 P screening : treating k-point 408 and spin 1 by node 1 > -P-0000 P screening : treating k-point 409 and spin 1 by node 1 > -P-0000 P screening : treating k-point 410 and spin 1 by node 1 > -P-0000 P screening : treating k-point 411 and spin 1 by node 1 > -P-0000 P screening : treating k-point 412 and spin 1 by node 1 > -P-0000 P screening : treating k-point 413 and spin 1 by node 1 > -P-0000 P screening : treating k-point 414 and spin 1 by node 1 > -P-0000 P screening : treating k-point 415 and spin 1 by node 1 & gt; -P-0000 P screening : treating k-point 416 and spin 1 by node 1 > -P-0000 P screening : treating k-point 417 and spin 1 by node 1 > -P-0000 P screening : treating k-point 418 and spin 1 by node 1 > -P-0000 P screening : treating k-point 419 and spin 1 by node 1 > -P-0000 P screening : treating k-point 420 and spin 1 by node 1 > -P-0000 P screening : treating k-point 421 and spin 1 by node 1 > -P-0000 P screening : treating k-point 422 and spin 1 by node 1 > -P-0000 P screening : treating k-point 423 and spin 1 by node 1 > -P-0000 P screening : treating k-point 424 and spin 1 by node 1 > -P-0000 P screening : treating k-point 425 and spin 1 by node 1 > -P-0000 P screening : treating k-point 426 and spin 1 by node 1 > -P-0000 P screening : treating k-point 427 and spin 1 by node 1 > -P-0000 P screening : treating k-point 428 and spin 1 by node 1 > -P-0000 P screening : treating k-point 429 and sp in 1 by node 1 > -P-0000 P screening : treating k-point 430 and spin 1 by node 1 > -P-0000 P screening : treating k-point 431 and spin 1 by node 1 > -P-0000 P screening : treating k-point 432 and spin 1 by node 1 > -P-0000 P screening : treating k-point 433 and spin 1 by node 1 > -P-0000 P screening : treating k-point 434 and spin 1 by node 1 > -P-0000 P screening : treating k-point 435 and spin 1 by node 2 > -P-0000 P screening : treating k-point 436 and spin 1 by node 2 > -P-0000 P screening : treating k-point 437 and spin 1 by node 2 > -P-0000 P screening : treating k-point 438 and spin 1 by node 2 > -P-0000 P screening : treating k-point 439 and spin 1 by node 2 > -P-0000 P screening : treating k-point 440 and spin 1 by node 2 > -P-0000 P screening : treating k-point 441 and spin 1 by node 2 > -P-0000 P screening : treating k-point 442 and spin 1 by node 2 > -P-0000 P screening : treating k-point 443 and spin 1 by node 2 > -P-0000 P screening : treati ng k-point 444 and spin 1 by node 2 > -P-0000 P screening : treating k-point 445 and spin 1 by node 2 > -P-0000 P screening : treating k-point 446 and spin 1 by node 2 > -P-0000 P screening : treating k-point 447 and spin 1 by node 2 > -P-0000 P screening : treating k-point 448 and spin 1 by node 2 > -P-0000 P screening : treating k-point 449 and spin 1 by node 2 > -P-0000 P screening : treating k-point 450 and spin 1 by node 2 > -P-0000 P screening : treating k-point 451 and spin 1 by node 2 > -P-0000 P screening : treating k-point 452 and spin 1 by node 2 > -P-0000 P screening : treating k-point 453 and spin 1 by node 2 > -P-0000 P screening : treating k-point 454 and spin 1 by node 2 > -P-0000 P screening : treating k-point 455 and spin 1 by node 2 > -P-0000 P screening : treating k-point 456 and spin 1 by node 2 > -P-0000 P screening : treating k-point 457 and spin 1 by node 2 > -P-0000 P screening : treating k-point 458 and spin 1 by node 2 > -P-000 0 P screening : treating k-point 459 and spin 1 by node 2 > -P-0000 P screening : treating k-point 460 and spin 1 by node 2 > -P-0000 P screening : treating k-point 461 and spin 1 by node 2 > -P-0000 P screening : treating k-point 462 and spin 1 by node 2 > -P-0000 P screening : treating k-point 463 and spin 1 by node 2 > -P-0000 P screening : treating k-point 464 and spin 1 by node 2 > -P-0000 P screening : treating k-point 465 and spin 1 by node 2 > -P-0000 P screening : treating k-point 466 and spin 1 by node 2 > -P-0000 P screening : treating k-point 467 and spin 1 by node 2 > -P-0000 P screening : treating k-point 468 and spin 1 by node 2 > -P-0000 P screening : treating k-point 469 and spin 1 by node 2 > -P-0000 P screening : treating k-point 470 and spin 1 by node 2 > -P-0000 P screening : treating k-point 471 and spin 1 by node 2 > -P-0000 P screening : treating k-point 472 and spin 1 by nod e 2 > -P-0000 P screening : treating k-point 473 and spin 1 by node 2 > -P-0000 P screening : treating k-point 474 and spin 1 by node 2 > -P-0000 P screening : treating k-point 475 and spin 1 by node 2 > -P-0000 P screening : treating k-point 476 and spin 1 by node 2 > -P-0000 P screening : treating k-point 477 and spin 1 by node 2 > -P-0000 P screening : treating k-point 478 and spin 1 by node 2 > -P-0000 P screening : treating k-point 479 and spin 1 by node 2 > -P-0000 P screening : treating k-point 480 and spin 1 by node 2 > -P-0000 P screening : treating k-point 481 and spin 1 by node 2 > -P-0000 P screening : treating k-point 482 and spin 1 by node 2 > -P-0000 P screening : treating k-point 483 and spin 1 by node 2 > -P-0000 P screening : treating k-point 484 and spin 1 by node 2 > -P-0000 P screening : treating k-point 485 and spin 1 by node 2 > -P-0000 P screening : treating k-point 48 6 and spin 1 by node 2 > -P-0000 P screening : treating k-point 487 and spin 1 by node 2 > -P-0000 P screening : treating k-point 488 and spin 1 by node 2 > -P-0000 P screening : treating k-point 489 and spin 1 by node 2 > -P-0000 P screening : treating k-point 490 and spin 1 by node 2 > -P-0000 P screening : treating k-point 491 and spin 1 by node 2 > -P-0000 P screening : treating k-point 492 and spin 1 by node 2 > -P-0000 P screening : treating k-point 493 and spin 1 by node 2 > -P-0000 P screening : treating k-point 494 and spin 1 by node 2 > -P-0000 P screening : treating k-point 495 and spin 1 by node 2 > -P-0000 P screening : treating k-point 496 and spin 1 by node 2 > -P-0000 P screening : treating k-point 497 and spin 1 by node 2 > -P-0000 P screening : treating k-point 498 and spin 1 by node 2 > -P-0000 P screening : treating k-point 499 and spin 1 by node 2 > -P-0000 P screening : treating k-point 500 and spin 1 by node 2 > -P-0000 P screening : treating k-point 501 and spin 1 by node 2 > -P-0000 P screening : treating k-point 502 and spin 1 by node 2 > -P-0000 P screening : treating k-point 503 and spin 1 by node 2 > -P-0000 P screening : treating k-point 504 and spin 1 by node 2 > -P-0000 P screening : treating k-point 505 and spin 1 by node 2 > -P-0000 P screening : treating k-point 506 and spin 1 by node 2 > -P-0000 P screening : treating k-point 507 and spin 1 by node 2 > -P-0000 P screening : treating k-point 508 and spin 1 by node 2 > -P-0000 P screening : treating k-point 509 and spin 1 by node 2 > -P-0000 P screening : treating k-point 510 and spin 1 by node 2 > -P-0000 P screening : treating k-point 511 and spin 1 by node 2 > -P-0000 P screening : treating k-point 512 and spin 1 by node 2 > -P-0000 P screening : treating k-point 513 and spin 1 by node 2 > -P-0000 P screening : treating k-point 514 and spin 1 by node 2 > - P-0000 P screening : treating k-point 515 and spin 1 by node 2 > ; -P-0000 P screening : treating k-point 516 and spin 1 by node 2 > -P-0000 P screening : treating k-point 517 and spin 1 by node 2 > -P-0000 P screening : treating k-point 518 and spin 1 by node 2 > -P-0000 P screening : treating k-point 519 and spin 1 by node 2 > -P-0000 P screening : treating k-point 520 and spin 1 by node 2 > -P-0000 P screening : treating k-point 521 and spin 1 by node 2 > -P-0000 P screening : treating k-point 522 and spin 1 by node 2 > -P-0000 P screening : treating k-point 523 and spin 1 by node 2 > -P-0000 P screening : treating k-point 524 and spin 1 by node 2 > -P-0000 P screening : treating k-point 525 and spin 1 by node 2 > -P-0000 P screening : treating k-point 526 and spin 1 by node 2 > -P-0000 P screening : treating k-point 527 and spin 1 by node 2 > -P-0000 P screening : treating k-point 528 and spin 1 by node 2 > -P-0000 P screening : treating k-point 529 and spin 1 by node 2 > -P-0000 P screening : treating k-point 530 and spin 1 by node 2 > -P-0000 P screening : treating k-point 531 and spin 1 by node 2 > -P-0000 P screening : treating k-point 532 and spin 1 by node 2 > -P-0000 P screening : treating k-point 533 and spin 1 by node 2 > -P-0000 P screening : treating k-point 534 and spin 1 by node 2 > -P-0000 P screening : treating k-point 535 and spin 1 by node 2 > -P-0000 P screening : treating k-point 536 and spin 1 by node 2 > -P-0000 P screening : treating k-point 537 and spin 1 by node 2 > -P-0000 P screening : treating k-point 538 and spin 1 by node 2 > -P-0000 P screening : treating k-point 539 and spin 1 by node 2 > -P-0000 P screening : treating k-point 540 and spin 1 by node 2 > -P-0000 P screening : treating k-point 541 and spin 1 by node 2 > -P-0000 P screening : treating k-point 542 and spin 1 by node 2 > -P-0000 P screening : treating k- point 543 and spin 1 by node 2 > -P-0000 P screening : treating k-point 544 and spin 1 by node 2 > -P-0000 P screening : treating k-point 545 and spin 1 by node 2 > -P-0000 P screening : treating k-point 546 and spin 1 by node 2 > -P-0000 P screening : treating k-point 547 and spin 1 by node 2 > -P-0000 P screening : treating k-point 548 and spin 1 by node 2 > -P-0000 P screening : treating k-point 549 and spin 1 by node 2 > -P-0000 P screening : treating k-point 550 and spin 1 by node 2 > -P-0000 P screening : treating k-point 551 and spin 1 by node 2 > -P-0000 P screening : treating k-point 552 and spin 1 by node 2 > -P-0000 P screening : treating k-point 553 and spin 1 by node 2 > -P-0000 P screening : treating k-point 554 and spin 1 by node 2 > -P-0000 P screening : treating k-point 555 and spin 1 by node 2 > -P-0000 P screening : treating k-point 556 and spin 1 by node 2 > -P-0000 P screening : treating k-point 557 and spin 1 by node 2 > -P-0000 P sc reening : treating k-point 558 and spin 1 by node 2 > -P-0000 P screening : treating k-point 559 and spin 1 by node 2 > -P-0000 P screening : treating k-point 560 and spin 1 by node 2 > -P-0000 P screening : treating k-point 561 and spin 1 by node 2 > -P-0000 P screening : treating k-point 562 and spin 1 by node 2 > -P-0000 P screening : treating k-point 563 and spin 1 by node 2 > -P-0000 P screening : treating k-point 564 and spin 1 by node 2 > -P-0000 P screening : treating k-point 565 and spin 1 by node 2 > -P-0000 P screening : treating k-point 566 and spin 1 by node 2 > -P-0000 P screening : treating k-point 567 and spin 1 by node 2 > -P-0000 P screening : treating k-point 568 and spin 1 by node 2 > -P-0000 P screening : treating k-point 569 and spin 1 by node 2 > -P-0000 P screening : treating k-point 570 and spin 1 by node 2 > -P-0000 P screening : treating k-point 571 and spin 1 by node 2> -P-0000 P screening : treating k-point 572 and spin 1 by node 2 > -P-0000 P screening : treating k-point 573 and spin 1 by node 2 > -P-0000 P screening : treating k-point 574 and spin 1 by node 2 > -P-0000 P screening : treating k-point 575 and spin 1 by node 2 > -P-0000 P screening : treating k-point 576 and spin 1 by node 2 > -P-0000 P screening : treating k-point 577 and spin 1 by node 2 > -P-0000 P screening : treating k-point 578 and spin 1 by node 2 > -P-0000 P screening : treating k-point 579 and spin 1 by node 2 > -P-0000 P screening : treating k-point 580 and spin 1 by node 2 > -P-0000 P screening : treating k-point 581 and spin 1 by node 2 > -P-0000 P screening : treating k-point 582 and spin 1 by node 2 > -P-0000 P screening : treating k-point 583 and spin 1 by node 2 > -P-0000 P screening : treating k-point 584 and spin 1 by node 2 > -P-0000 P screening : treating k-point 585 and spin 1 by node 2 > -P-0000 P screening : treating k-point 586 a nd spin 1 by node 2 > -P-0000 P screening : treating k-point 587 and spin 1 by node 2 > -P-0000 P screening : treating k-point 588 and spin 1 by node 2 > -P-0000 P screening : treating k-point 589 and spin 1 by node 2 > -P-0000 P screening : treating k-point 590 and spin 1 by node 2 > -P-0000 P screening : treating k-point 591 and spin 1 by node 2 > -P-0000 P screening : treating k-point 592 and spin 1 by node 2 > -P-0000 P screening : treating k-point 593 and spin 1 by node 2 > -P-0000 P screening : treating k-point 594 and spin 1 by node 2 > -P-0000 P screening : treating k-point 595 and spin 1 by node 2 > -P-0000 P screening : treating k-point 596 and spin 1 by node 2 > -P-0000 P screening : treating k-point 597 and spin 1 by node 2 > -P-0000 P screening : treating k-point 598 and spin 1 by node 2 > -P-0000 P screening : treating k-point 599 and spin 1 by node 2 > -P-0000 P screening : tre ating k-point 600 and spin 1 by node 2 > -P-0000 P screening : treating k-point 601 and spin 1 by node 2 > -P-0000 P screening : treating k-point 602 and spin 1 by node 2 > -P-0000 P screening : treating k-point 603 and spin 1 by node 2 > -P-0000 P screening : treating k-point 604 and spin 1 by node 2 > -P-0000 P screening : treating k-point 605 and spin 1 by node 2 > -P-0000 P screening : treating k-point 606 and spin 1 by node 2 > -P-0000 P screening : treating k-point 607 and spin 1 by node 2 > -P-0000 P screening : treating k-point 608 and spin 1 by node 2 > -P-0000 P screening : treating k-point 609 and spin 1 by node 2 > -P-0000 P screening : treating k-point 610 and spin 1 by node 2 > -P-0000 P screening : treating k-point 611 and spin 1 by node 2 > -P-0000 P screening : treating k-point 612 and spin 1 by node 2 > -P-0000 P screening : treating k-point 613 and spin 1 by node 2 > -P-0000 P screening : treating k-point 614 and spin 1 by node 2 > -P-0 000 P screening : treating k-point 615 and spin 1 by node 2 > -P-0000 P screening : treating k-point 616 and spin 1 by node 2 > -P-0000 P screening : treating k-point 617 and spin 1 by node 2 > -P-0000 P screening : treating k-point 618 and spin 1 by node 2 > -P-0000 P screening : treating k-point 619 and spin 1 by node 2 > -P-0000 P screening : treating k-point 620 and spin 1 by node 2 > -P-0000 P screening : treating k-point 621 and spin 1 by node 2 > -P-0000 P screening : treating k-point 622 and spin 1 by node 2 > -P-0000 P screening : treating k-point 623 and spin 1 by node 2 > -P-0000 P screening : treating k-point 624 and spin 1 by node 2 > -P-0000 P screening : treating k-point 625 and spin 1 by node 2 > -P-0000 P screening : treating k-point 626 and spin 1 by node 2 > -P-0000 P screening : treating k-point 627 and spin 1 by node 2 > -P-0000 P screening : treating k-point 628 and spin 1 by node 2 > -P-0000 P screening : treating k-point 629 and spin 1 by node 2 > -P-0000 P screening : treating k-point 630 and spin 1 by node 2 > -P-0000 P screening : treating k-point 631 and spin 1 by node 2 > -P-0000 P screening : treating k-point 632 and spin 1 by node 2 > -P-0000 P screening : treating k-point 633 and spin 1 by node 2 > -P-0000 P screening : treating k-point 634 and spin 1 by node 2 > -P-0000 P screening : treating k-point 635 and spin 1 by node 2 > -P-0000 P screening : treating k-point 636 and spin 1 by node 2 > -P-0000 P screening : treating k-point 637 and spin 1 by node 2 > -P-0000 P screening : treating k-point 638 and spin 1 by node 2 > -P-0000 P screening : treating k-point 639 and spin 1 by node 2 > -P-0000 P screening : treating k-point 640 and spin 1 by node 2 > -P-0000 P screening : treating k-point 641 and spin 1 by node 2 > -P-0000 P screening : treating k-point 642 and spin 1 by node 2 > -P-0000 P screening : treating k-poi nt 643 and spin 1 by node 2 > -P-0000 P screening : treating k-point 644 and spin 1 by node 2 > -P-0000 P screening : treating k-point 645 and spin 1 by node 2 > -P-0000 P screening : treating k-point 646 and spin 1 by node 2 > -P-0000 P screening : treating k-point 647 and spin 1 by node 2 > -P-0000 P screening : treating k-point 648 and spin 1 by node 2 > -P-0000 P screening : treating k-point 649 and spin 1 by node 2 > -P-0000 P screening : treating k-point 650 and spin 1 by node 2 > -P-0000 P screening : treating k-point 651 and spin 1 by node 2 > -P-0000 P screening : treating k-point 652 and spin 1 by node 3 > -P-0000 P screening : treating k-point 653 and spin 1 by node 3 > -P-0000 P screening : treating k-point 654 and spin 1 by node 3 > -P-0000 P screening : treating k-point 655 and spin 1 by node 3 > -P-0000 P screening : treating k-point 656 and spin 1 by node 3 > -P-0000 P screeni ng : treating k-point 657 and spin 1 by node 3 > -P-0000 P scre ening : treating k-point 658 and spin 1 by node 3 > -P-0000 P screening : treating k-point 659 and spin 1 by node 3 > -P-0000 P screening : treating k-point 660 and spin 1 by node 3 > -P-0000 P screening : treating k-point 661 and spin 1 by node 3 > -P-0000 P screening : treating k-point 662 and spin 1 by node 3 > -P-0000 P screening : treating k-point 663 and spin 1 by node 3 > -P-0000 P screening : treating k-point 664 and spin 1 by node 3 > -P-0000 P screening : treating k-point 665 and spin 1 by node 3 > -P-0000 P screening : treating k-point 666 and spin 1 by node 3 > -P-0000 P screening : treating k-point 667 and spin 1 by node 3 > -P-0000 P screening : treating k-point 668 and spin 1 by node 3 > -P-0000 P screening : treating k-point 669 and spin 1 by node 3 > -P-0000 P screening : treating k-point 670 and spin 1 by node 3 > -P-0000 P screening : treating k-point 671 and spin 1 by node 3 & gt; -P-0000 P screening : treating k-point 672 and spin 1 by node 3 > -P-0000 P screening : treating k-point 673 and spin 1 by node 3 > -P-0000 P screening : treating k-point 674 and spin 1 by node 3 > -P-0000 P screening : treating k-point 675 and spin 1 by node 3 > -P-0000 P screening : treating k-point 676 and spin 1 by node 3 > -P-0000 P screening : treating k-point 677 and spin 1 by node 3 > -P-0000 P screening : treating k-point 678 and spin 1 by node 3 > -P-0000 P screening : treating k-point 679 and spin 1 by node 3 > -P-0000 P screening : treating k-point 680 and spin 1 by node 3 > -P-0000 P screening : treating k-point 681 and spin 1 by node 3 > -P-0000 P screening : treating k-point 682 and spin 1 by node 3 > -P-0000 P screening : treating k-point 683 and spin 1 by node 3 > -P-0000 P screening : treating k-point 684 and spin 1 by node 3 > -P-0000 P screening : treating k-point 685 and sp in 1 by node 3 > -P-0000 P screening : treating k-point 686 and spin 1 by node 3 > -P-0000 P screening : treating k-point 687 and spin 1 by node 3 > -P-0000 P screening : treating k-point 688 and spin 1 by node 3 > -P-0000 P screening : treating k-point 689 and spin 1 by node 3 > -P-0000 P screening : treating k-point 690 and spin 1 by node 3 > -P-0000 P screening : treating k-point 691 and spin 1 by node 3 > -P-0000 P screening : treating k-point 692 and spin 1 by node 3 > -P-0000 P screening : treating k-point 693 and spin 1 by node 3 > -P-0000 P screening : treating k-point 694 and spin 1 by node 3 > -P-0000 P screening : treating k-point 695 and spin 1 by node 3 > -P-0000 P screening : treating k-point 696 and spin 1 by node 3 > -P-0000 P screening : treating k-point 697 and spin 1 by node 3 > -P-0000 P screening : treating k-point 698 and spin 1 by node 3 > -P-0000 P screening : treating k-point 699 and spin 1 by node 3 > -P-0000 P screening : treati ng k-point 700 and spin 1 by node 3 > -P-0000 P screening : treating k-point 701 and spin 1 by node 3 > -P-0000 P screening : treating k-point 702 and spin 1 by node 3 > -P-0000 P screening : treating k-point 703 and spin 1 by node 3 > -P-0000 P screening : treating k-point 704 and spin 1 by node 3 > -P-0000 P screening : treating k-point 705 and spin 1 by node 3 > -P-0000 P screening : treating k-point 706 and spin 1 by node 3 > -P-0000 P screening : treating k-point 707 and spin 1 by node 3 > -P-0000 P screening : treating k-point 708 and spin 1 by node 3 > -P-0000 P screening : treating k-point 709 and spin 1 by node 3 > -P-0000 P screening : treating k-point 710 and spin 1 by node 3 > -P-0000 P screening : treating k-point 711 and spin 1 by node 3 > -P-0000 P screening : treating k-point 712 and spin 1 by node 3 > -P-0000 P screening : treating k-point 713 and spin 1 by node 3 > -P-0000 P screening : treating k-point 714 and spin 1 by node 3 > -P-000 0 P screening : treating k-point 715 and spin 1 by node 3 > -P-0000 P screening : treating k-point 716 and spin 1 by node 3 > -P-0000 P screening : treating k-point 717 and spin 1 by node 3 > -P-0000 P screening : treating k-point 718 and spin 1 by node 3 > -P-0000 P screening : treating k-point 719 and spin 1 by node 3 > -P-0000 P screening : treating k-point 720 and spin 1 by node 3 > -P-0000 P screening : treating k-point 721 and spin 1 by node 3 > -P-0000 P screening : treating k-point 722 and spin 1 by node 3 > -P-0000 P screening : treating k-point 723 and spin 1 by node 3 > -P-0000 P screening : treating k-point 724 and spin 1 by node 3 > -P-0000 P screening : treating k-point 725 and spin 1 by node 3 > -P-0000 P screening : treating k-point 726 and spin 1 by node 3 > -P-0000 P screening : treating k-point 727 and spin 1 by node 3 > -P-0000 P screening : treating k-point 728 and spin 1 by nod e 3 > -P-0000 P screening : treating k-point 729 and spin 1 by node 3 > -P-0000 P screening : treating k-point 730 and spin 1 by node 3 > -P-0000 P screening : treating k-point 731 and spin 1 by node 3 > -P-0000 P screening : treating k-point 732 and spin 1 by node 3 > -P-0000 P screening : treating k-point 733 and spin 1 by node 3 > -P-0000 P screening : treating k-point 734 and spin 1 by node 3 > -P-0000 P screening : treating k-point 735 and spin 1 by node 3 > -P-0000 P screening : treating k-point 736 and spin 1 by node 3 > -P-0000 P screening : treating k-point 737 and spin 1 by node 3 > -P-0000 P screening : treating k-point 738 and spin 1 by node 3 > -P-0000 P screening : treating k-point 739 and spin 1 by node 3 > -P-0000 P screening : treating k-point 740 and spin 1 by node 3 > -P-0000 P screening : treating k-point 741 and spin 1 by node 3 > -P-0000 P screening : treating k-point 74 2 and spin 1 by node 3 > -P-0000 P screening : treating k-point 743 and spin 1 by node 3 > -P-0000 P screening : treating k-point 744 and spin 1 by node 3 > -P-0000 P screening : treating k-point 745 and spin 1 by node 3 > -P-0000 P screening : treating k-point 746 and spin 1 by node 3 > -P-0000 P screening : treating k-point 747 and spin 1 by node 3 > -P-0000 P screening : treating k-point 748 and spin 1 by node 3 > -P-0000 P screening : treating k-point 749 and spin 1 by node 3 > -P-0000 P screening : treating k-point 750 and spin 1 by node 3 > -P-0000 P screening : treating k-point 751 and spin 1 by node 3 > -P-0000 P screening : treating k-point 752 and spin 1 by node 3 > -P-0000 P screening : treating k-point 753 and spin 1 by node 3 > -P-0000 P screening : treating k-point 754 and spin 1 by node 3 > -P-0000 P screening : treating k-point 755 and spin 1 by node 3 > -P-0000 P screening : treating k-point 756 and spin 1 by node 3 > -P-0000 P screening : treating k-point 757 and spin 1 by node 3 > -P-0000 P screening : treating k-point 758 and spin 1 by node 3 > -P-0000 P screening : treating k-point 759 and spin 1 by node 3 > -P-0000 P screening : treating k-point 760 and spin 1 by node 3 > -P-0000 P screening : treating k-point 761 and spin 1 by node 3 > -P-0000 P screening : treating k-point 762 and spin 1 by node 3 > -P-0000 P screening : treating k-point 763 and spin 1 by node 3 > -P-0000 P screening : treating k-point 764 and spin 1 by node 3 > -P-0000 P screening : treating k-point 765 and spin 1 by node 3 > -P-0000 P screening : treating k-point 766 and spin 1 by node 3 > -P-0000 P screening : treating k-point 767 and spin 1 by node 3 > -P-0000 P screening : treating k-point 768 and spin 1 by node 3 > -P-0000 P screening : treating k-point 769 and spin 1 by node 3 > -P-0000 P screening : treating k-point 770 and spin 1 by node 3 > - P-0000 P screening : treating k-point 771 and spin 1 by node 3 > ; -P-0000 P screening : treating k-point 772 and spin 1 by node 3 > -P-0000 P screening : treating k-point 773 and spin 1 by node 3 > -P-0000 P screening : treating k-point 774 and spin 1 by node 3 > -P-0000 P screening : treating k-point 775 and spin 1 by node 3 > -P-0000 P screening : treating k-point 776 and spin 1 by node 3 > -P-0000 P screening : treating k-point 777 and spin 1 by node 3 > -P-0000 P screening : treating k-point 778 and spin 1 by node 3 > -P-0000 P screening : treating k-point 779 and spin 1 by node 3 > -P-0000 P screening : treating k-point 780 and spin 1 by node 3 > -P-0000 P screening : treating k-point 781 and spin 1 by node 3 > -P-0000 P screening : treating k-point 782 and spin 1 by node 3 > -P-0000 P screening : treating k-point 783 and spin 1 by node 3 > -P-0000 P screening : treating k-point 784 and spin 1 by node 3 > -P-0000 P screening : treating k-point 785 and spin 1 by node 3 > -P-0000 P screening : treating k-point 786 and spin 1 by node 3 > -P-0000 P screening : treating k-point 787 and spin 1 by node 3 > -P-0000 P screening : treating k-point 788 and spin 1 by node 3 > -P-0000 P screening : treating k-point 789 and spin 1 by node 3 > -P-0000 P screening : treating k-point 790 and spin 1 by node 3 > -P-0000 P screening : treating k-point 791 and spin 1 by node 3 > -P-0000 P screening : treating k-point 792 and spin 1 by node 3 > -P-0000 P screening : treating k-point 793 and spin 1 by node 3 > -P-0000 P screening : treating k-point 794 and spin 1 by node 3 > -P-0000 P screening : treating k-point 795 and spin 1 by node 3 > -P-0000 P screening : treating k-point 796 and spin 1 by node 3 > -P-0000 P screening : treating k-point 797 and spin 1 by node 3 > -P-0000 P screening : treating k-point 798 and spin 1 by node 3 > -P-0000 P screening : treating k- point 799 and spin 1 by node 3 > -P-0000 P screening : treating k-point 800 and spin 1 by node 3 > -P-0000 P screening : treating k-point 801 and spin 1 by node 3 > -P-0000 P screening : treating k-point 802 and spin 1 by node 3 > -P-0000 P screening : treating k-point 803 and spin 1 by node 3 > -P-0000 P screening : treating k-point 804 and spin 1 by node 3 > -P-0000 P screening : treating k-point 805 and spin 1 by node 3 > -P-0000 P screening : treating k-point 806 and spin 1 by node 3 > -P-0000 P screening : treating k-point 807 and spin 1 by node 3 > -P-0000 P screening : treating k-point 808 and spin 1 by node 3 > -P-0000 P screening : treating k-point 809 and spin 1 by node 3 > -P-0000 P screening : treating k-point 810 and spin 1 by node 3 > -P-0000 P screening : treating k-point 811 and spin 1 by node 3 > -P-0000 P screening : treating k-point 812 and spin 1 by node 3 > -P-0000 P screening : treating k-point 813 and spin 1 by node 3 > -P-0000 P sc reening : treating k-point 814 and spin 1 by node 3 > -P-0000 P screening : treating k-point 815 and spin 1 by node 3 > -P-0000 P screening : treating k-point 816 and spin 1 by node 3 > -P-0000 P screening : treating k-point 817 and spin 1 by node 3 > -P-0000 P screening : treating k-point 818 and spin 1 by node 3 > -P-0000 P screening : treating k-point 819 and spin 1 by node 3 > -P-0000 P screening : treating k-point 820 and spin 1 by node 3 > -P-0000 P screening : treating k-point 821 and spin 1 by node 3 > -P-0000 P screening : treating k-point 822 and spin 1 by node 3 > -P-0000 P screening : treating k-point 823 and spin 1 by node 3 > -P-0000 P screening : treating k-point 824 and spin 1 by node 3 > -P-0000 P screening : treating k-point 825 and spin 1 by node 3 > -P-0000 P screening : treating k-point 826 and spin 1 by node 3 > -P-0000 P screening : treating k-point 827 and spin 1 by node 3> -P-0000 P screening : treating k-point 828 and spin 1 by node 3 > -P-0000 P screening : treating k-point 829 and spin 1 by node 3 > -P-0000 P screening : treating k-point 830 and spin 1 by node 3 > -P-0000 P screening : treating k-point 831 and spin 1 by node 3 > -P-0000 P screening : treating k-point 832 and spin 1 by node 3 > -P-0000 P screening : treating k-point 833 and spin 1 by node 3 > -P-0000 P screening : treating k-point 834 and spin 1 by node 3 > -P-0000 P screening : treating k-point 835 and spin 1 by node 3 > -P-0000 P screening : treating k-point 836 and spin 1 by node 3 > -P-0000 P screening : treating k-point 837 and spin 1 by node 3 > -P-0000 P screening : treating k-point 838 and spin 1 by node 3 > -P-0000 P screening : treating k-point 839 and spin 1 by node 3 > -P-0000 P screening : treating k-point 840 and spin 1 by node 3 > -P-0000 P screening : treating k-point 841 and spin 1 by node 3 > -P-0000 P screening : treating k-point 842 a nd spin 1 by node 3 > -P-0000 P screening : treating k-point 843 and spin 1 by node 3 > -P-0000 P screening : treating k-point 844 and spin 1 by node 3 > -P-0000 P screening : treating k-point 845 and spin 1 by node 3 > -P-0000 P screening : treating k-point 846 and spin 1 by node 3 > -P-0000 P screening : treating k-point 847 and spin 1 by node 3 > -P-0000 P screening : treating k-point 848 and spin 1 by node 3 > -P-0000 P screening : treating k-point 849 and spin 1 by node 3 > -P-0000 P screening : treating k-point 850 and spin 1 by node 3 > -P-0000 P screening : treating k-point 851 and spin 1 by node 3 > -P-0000 P screening : treating k-point 852 and spin 1 by node 3 > -P-0000 P screening : treating k-point 853 and spin 1 by node 3 > -P-0000 P screening : treating k-point 854 and spin 1 by node 3 > -P-0000 P screening : treating k-point 855 and spin 1 by node 3 > -P-0000 P screening : tre ating k-point 856 and spin 1 by node 3 > -P-0000 P screening : treating k-point 857 and spin 1 by node 3 > -P-0000 P screening : treating k-point 858 and spin 1 by node 3 > -P-0000 P screening : treating k-point 859 and spin 1 by node 3 > -P-0000 P screening : treating k-point 860 and spin 1 by node 3 > -P-0000 P screening : treating k-point 861 and spin 1 by node 3 > -P-0000 P screening : treating k-point 862 and spin 1 by node 3 > -P-0000 P screening : treating k-point 863 and spin 1 by node 3 > -P-0000 P screening : treating k-point 864 and spin 1 by node 3 > -P-0000 P screening : treating k-point 865 and spin 1 by node 3 > > cchi0q0 : enter > > dimension rhotwx= 3 > symmetrization flag = 0 > use time reversal = F > spectral method = 0 > > cchi0q0 : wavefunctions are not in memory, reading from file > > calculating chi0(q=(0,0,0),omega,G,G") > > calculation status ( 865 to be completed) : > cchi0q0 : ik = 1 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 2 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 3 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 4 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 5 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 6 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 7 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 8 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 9 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 10 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 11 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 12 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 13 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 14 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 15 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 16 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 17 / 865 is = 1 done by processor 0 > cchi 0q0 : ik = 18 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 19 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 20 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 21 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 22 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 23 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 24 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 25 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 26 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 27 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 28 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 29 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 30 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 31 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 32 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 33 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 34 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 35 / 865 is = 1 done by processor 0 > c chi0q0 : ik = 36 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 37 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 38 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 39 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 40 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 41 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 42 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 43 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 44 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 45 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 46 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 47 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 48 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 49 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 50 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 51 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 52 / 865 is = 1 done by process or 0 > cchi0q0 : ik = 53 / 865 is = 1 done by processor 0 &g t; cchi0q0 : ik = 54 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 55 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 56 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 57 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 58 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 59 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 60 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 61 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 62 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 63 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 64 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 65 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 66 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 67 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 68 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 69 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 70 / 865 is = 1 done by proc essor 0 > cchi0q0 : ik = 71 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 72 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 73 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 74 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 75 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 76 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 77 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 78 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 79 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 80 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 81 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 82 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 83 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 84 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 85 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 86 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 87 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 88 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 89 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 90 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 91 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 92 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 93 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 94 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 95 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 96 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 97 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 98 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 99 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 100 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 101 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 102 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 103 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 104 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 105 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 106 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 107 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 108 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 109 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 110 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 111 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 112 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 113 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 114 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 115 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 116 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 117 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 118 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 119 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 120 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 121 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 122 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 123 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 124 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 125 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 126 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 127 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 128 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 129 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 130 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 131 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 132 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 133 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 134 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 135 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 136 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 137 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 138 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 139 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 140 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 141 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 142 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 143 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 144 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 145 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 146 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 147 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 148 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 149 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 150 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 151 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 152 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 153 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 154 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 155 / 865 is = 1 done by processor 0 > ; cchi0q0 : ik = 156 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 157 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 158 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 159 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 160 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 161 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 162 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 163 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 164 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 165 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 166 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 167 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 168 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 169 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 170 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 171 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 172 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 173 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 174 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 175 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 176 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 177 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 178 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 179 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 180 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 181 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 182 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 183 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 184 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 185 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 186 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 187 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 188 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 189 / 865 is = 1 done by processor 0 > cchi0q 0 : ik = 190 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 191 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 192 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 193 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 194 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 195 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 196 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 197 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 198 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 199 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 200 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 201 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 202 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 203 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 204 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 205 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 206 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 207 / 865 is = 1 done by proce ssor 0 > cchi0q0 : ik = 208 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 209 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 210 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 211 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 212 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 213 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 214 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 215 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 216 / 865 is = 1 done by processor 0 > cchi0q0 : ik = 217 / 865 is = 1 done by processor 0 > -P-0000 timing point number 180 > -P-0000 -cpu time = 18504.46 seconds > -P-0000 -real time = 18504.46 seconds > -P-0000 > cchi0q0 : exit > chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] > chi0(q= 1, omega= 1, G,G') > 1 2 3 4 5 6 7 8 9 > 1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 > 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 > > 2 0.000 -18.625 -0.24 6 -0.246 -0.246 0.514 -1.175 -1.175 -1.175 > 0.000 0.000 0.000 0.000 0.000 -3.440 -0.500 -0.500 -0.500 > > 3 0.000 -0.246 -18.625 -0.246 -0.246 -1.175 0.514 -1.175 -1.175 > 0.000 0.000 0.000 0.000 0.000 -0.500 -3.440 -0.500 -0.500 > > 4 0.000 -0.246 -0.246 -18.625 -0.246 -1.175 -1.175 0.514 -1.175 > 0.000 0.000 0.000 0.000 0.000 -0.500 -0.500 -3.440 -0.500 > > 5 0.000 -0.246 -0.246 -0.246 -18.625 -1.175 -1.175 -1.175 0.514 > 0.000 0.000 0.000 0.000 0.000 -0.500 -0.500 -0.500 -3.440 > > 6 0.000 0.514 -1.175 -1.175 -1.175 -18.625 -0.246 -0.246 -0.246 > 0.000 3.440 0.500 0.500 0.500 0.000 0.000 0.000 0.000 > > 7 0.000 -1.175 0.514 -1.175 -1.175 -0.246 -18.625 -0.246 -0.246 > 0.000 0.500 3.440 0.500 0.500 0.000 0.000 0.000 0.000 > > 8 0.000 -1.175 -1.175 0.514 -1.175 -0.246 -0.246 -18.625 -0.246 > 0.000 0.500 0.500 3.440 0.500 0.000 0.000 0.000 0.000 > > 9 0.000 -1.175 -1.175 -1.175 0.514 -0.246 -0.246 -0.246 -18.625 > 0.000 0.500 0.500 0.500 3.440 0.000 0.000 0.000 0.000 > > > chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV] > chi0(q= 1, omega= 2, G,G') > 1 2 3 4 5 6 7 8 9 > 1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 > 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 > > 2 0.000 -9.004 0.174 0.174 0.174 -0.866 -0.024 -0.025 -0.024 > 0.000 0.000 0.000 0.000 0.000 -0.777 -0.140 -0.140 -0.140 > > 3 0.000 0.174 -9.004 0.174 0.174 -0.024 -0.866 -0.024 -0.025 > 0.000 0.000 0.000 0.000 0.000 -0.140 -0.777 -0.140 -0.140 > > 4 0.000 0.174 0.174 -9.004 0.174 -0.025 -0.024 -0.866 -0.024 > 0.000 0.000 0.000 0.000 0.000 -0.140 -0.140 -0.777 -0.140 > > 5 0.000 0.174 0.174 0.174 -9.004 -0.024 -0.025 -0.024 -0.866 > 0.000 0.000 0.000 0.000 0.000 -0.140 -0.140 -0.140 -0.777 > > 6 0.000 -0.866 -0.024 -0.025 -0.024 -9.004 0.174 0.174 0.174 > 0. 000 0.777 0.140 0.140 0.140 0.000 0.000 0.000 0.000 > > 7 0.000 -0.024 -0.866 -0.024 -0.025 0.174 -9.004 0.174 0.174 > 0.000 0.140 0.777 0.140 0.140 0.000 0.000 0.000 0.000 > > 8 0.000 -0.025 -0.024 -0.866 -0.024 0.174 0.174 -9.004 0.174 > 0.000 0.140 0.140 0.777 0.140 0.000 0.000 0.000 0.000 > > 9 0.000 -0.024 -0.025 -0.024 -0.866 0.174 0.174 0.174 -9.004 > 0.000 0.140 0.140 0.140 0.777 0.000 0.000 0.000 0.000 > > > -P-0000 timing point number 110 > -P-0000 -cpu time = 18504.46 seconds > -P-0000 -real time = 18504.46 seconds > -P-0000 > epsilon(G,G') at the 1 th omega 0.0000 0.0000 [eV] > 1 2 3 4 5 6 7 8 9 > 1 12.180 -0.175 0.525 -0.525 0.175 0.175 -0.525 0.525 -0.175 > 0.000 -0.046 0.138 -0.138 0.046 -0.046 0.138 -0.138 0.046 > > 2 -0.175 1.772 0.010 0.010 0.010 -0.021 0.049 0.049 0.049 > 0.046 0.000 0.000 0.000 0.000 0.143 0.021 0.021 0. 021 > > 3 0.525 0.010 1.772 0.010 0.010 0.049 -0.021 0.049 0.049 > -0.138 0.000 0.000 0.000 0.000 0.021 0.143 0.021 0.021 > > 4 -0.525 0.010 0.010 1.772 0.010 0.049 0.049 -0.021 0.049 > 0.138 0.000 0.000 0.000 0.000 0.021 0.021 0.143 0.021 > > 5 0.175 0.010 0.010 0.010 1.772 0.049 0.049 0.049 -0.021 > -0.046 0.000 0.000 0.000 0.000 0.021 0.021 0.021 0.143 > > 6 0.175 -0.021 0.049 0.049 0.049 1.772 0.010 0.010 0.010 > 0.046 -0.143 -0.021 -0.021 -0.021 0.000 0.000 0.000 0.000 > > 7 -0.525 0.049 -0.021 0.049 0.049 0.010 1.772 0.010 0.010 > -0.138 -0.021 -0.143 -0.021 -0.021 0.000 0.000 0.000 0.000 > > 8 0.525 0.049 0.049 -0.021 0.049 0.010 0.010 1.772 0.010 > 0.138 -0.021 -0.021 -0.143 -0.021 0.000 0.000 0.000 0.000 > > 9 -0.175 0.049 0.049 0.049 -0.021 0.010 0.010 0.010 1.772 > -0.046 -0.021 -0.021 -0.021 -0.143 0.000 0.000 0.000 0.000 > > > epsilon(G,G') at the 2 th omega 0.0000 16.7000 [eV]> 1 2 3 4 5 6 7 8 9 > 1 1.894 -0.036 0.107 -0.107 0.036 0.036 -0.107 0.107 -0.036 > 0.000 -0.014 0.043 -0.043 0.014 -0.014 0.043 -0.043 0.014 > > 2 -0.036 1.373 -0.007 -0.007 -0.007 0.036 0.001 0.001 0.001 > 0.014 0.000 0.000 0.000 0.000 0.032 0.006 0.006 0.006 > > 3 0.107 -0.007 1.373 -0.007 -0.007 0.001 0.036 0.001 0.001 > -0.043 0.000 0.000 0.000 0.000 0.006 0.032 0.006 0.006 > > 4 -0.107 -0.007 -0.007 1.373 -0.007 0.001 0.001 0.036 0.001 > 0.043 0.000 0.000 0.000 0.000 0.006 0.006 0.032 0.006 > > 5 0.036 -0.007 -0.007 -0.007 1.373 0.001 0.001 0.001 0.036 > -0.014 0.000 0.000 0.000 0.000 0.006 0.006 0.006 0.032 > > 6 0.036 0.036 0.001 0.001 0.001 1.373 -0.007 -0.007 -0.007 > 0.014 -0.032 -0.006 -0.006 -0.006 0.000 0.000 0.000 0.000 > > 7 -0.107 0.001 0.036 0.001 0.001 -0.007 1.373 -0.007 -0.007 > -0.043 -0.006 -0.032 -0.006 -0.006 0.000 0.000 0 .000 0.000 > > 8 0.107 0.001 0.001 0.036 0.001 -0.007 -0.007 1.373 -0.007 > 0.043 -0.006 -0.006 -0.032 -0.006 0.000 0.000 0.000 0.000 > > 9 -0.036 0.001 0.001 0.001 0.036 -0.007 -0.007 -0.007 1.373 > -0.014 -0.006 -0.006 -0.006 -0.032 0.000 0.000 0.000 0.000 > > > epsilon^-1(G,G') at the 1 th omega 0.0000 0.0000 [eV] > 1 2 3 4 5 6 7 8 9 > 1 0.091 0.009 -0.026 0.026 -0.009 -0.009 0.026 -0.026 0.009 > 0.000 0.003 -0.008 0.008 -0.003 0.003 -0.008 0.008 -0.003 > > 2 0.009 0.602 -0.001 0.005 0.001 0.009 -0.010 -0.014 -0.011 > -0.003 0.000 0.000 0.000 0.000 -0.040 -0.002 0.001 -0.001 > > 3 -0.026 -0.001 0.610 -0.006 0.005 -0.010 0.003 -0.005 -0.014 > 0.008 0.000 0.000 0.000 0.000 -0.002 -0.036 -0.005 0.001 > > 4 0.026 0.005 -0.006 0.610 -0.001 -0.014 -0.005 0.003 -0.010 > -0.008 0.000 0.000 0.000 0.000 0.001 -0.005 -0.036 -0.002 > > 5 -0 .009 0.001 0.005 -0.001 0.602 -0.011 -0.014 -0.010 0.009 > 0.00 3 0.000 0.000 0.000 0.000 -0.001 0.001 -0.002 -0.040 > > 6 -0.009 0.009 -0.010 -0.014 -0.011 0.602 -0.001 0.005 0.001 > -0.003 0.040 0.002 -0.001 0.001 0.000 0.000 0.000 0.000 > > 7 0.026 -0.010 0.003 -0.005 -0.014 -0.001 0.610 -0.006 0.005 > 0.008 0.002 0.036 0.005 -0.001 0.000 0.000 0.000 0.000 > > 8 -0.026 -0.014 -0.005 0.003 -0.010 0.005 -0.006 0.610 -0.001 > -0.008 -0.001 0.005 0.036 0.002 0.000 0.000 0.000 0.000 > > 9 0.009 -0.011 -0.014 -0.010 0.009 0.001 0.005 -0.001 0.602 > 0.003 0.001 -0.001 0.002 0.040 0.000 0.000 0.000 0.000 > > > epsilon^-1(G,G') at the 2 th omega 0.0000 16.7000 [eV] > 1 2 3 4 5 6 7 8 9 > 1 0.542 0.014 -0.042 0.042 -0.014 -0.014 0.042 -0.042 0.014 > 0.000 0.006 -0.017 0.017 -0.006 0.006 -0.017 0.017 -0.006 > > 2 0.014 0.747 0.004 0.006 0.004 -0.014 0.000 -0.002 -0.001 > -0.006 0.000 0.000 0.000 0.000 -0.016 -0.002 0 .000 -0.001 > > 3 -0.042 0.004 0.750 0.001 0.006 0.000 -0.017 0.001 -0.002 > 0.017 0.000 0.000 0.000 0.000 -0.002 -0.013 -0.004 0.000 > > 4 0.042 0.006 0.001 0.750 0.004 -0.002 0.001 -0.017 0.000 > -0.017 0.000 0.000 0.000 0.000 0.000 -0.004 -0.013 -0.002 > > 5 -0.014 0.004 0.006 0.004 0.747 -0.001 -0.002 0.000 -0.014 > 0.006 0.000 0.000 0.000 0.000 -0.001 0.000 -0.002 -0.016 > > 6 -0.014 -0.014 0.000 -0.002 -0.001 0.747 0.004 0.006 0.004 > -0.006 0.016 0.002 0.000 0.001 0.000 0.000 0.000 0.000 > > 7 0.042 0.000 -0.017 0.001 -0.002 0.004 0.750 0.001 0.006 > 0.017 0.002 0.013 0.004 0.000 0.000 0.000 0.000 0.000 > > 8 -0.042 -0.002 0.001 -0.017 0.000 0.006 0.001 0.750 0.004 > -0.017 0.000 0.004 0.013 0.002 0.000 0.000 0.000 0.000 > > 9 0.014 -0.001 -0.002 0.000 -0.014 0.004 0.006 0.004 0.747 > 0.006 0.001 0.000 0.002 0.016 0.000 0.000 0.000 0.000 > > > dielectric constant = 10.9302 > diel ectric constant without local fields = 12.1802 > > -P-0000 timing point number 190 > -P-0000 -cpu time = 18566.43 seconds > -P-0000 -real time = 18566.43 seconds > -P-0000 > > q-point number 2 q = (-0.083333,-0.166667, 0.000000) [r.l.u.] > > -P-0000 timing point number 200 > -P-0000 -cpu time = 18566.43 seconds > -P-0000 -real time = 18566.43 seconds > -P-0000 > > findggp : Analyzing symmetries at q point : -0.08333-0.16667 0.00000 > > findggp : found identity with index : 1 > symq3 : found symmetry 1 preserves q > symq3 : found symmetry 13 preserves q > > findggp : number of independent (G,G') pairs found = 655505 / 1297321 > > distrb2: enter > mpi_enreg%parareel= 0 > mpi_enreg%paralbd= 0 > mpi_enreg%paral_compil_respfn= 0 > > distrb2: WARNING - > nkpt*nsppol is not a multiple of nproc > The k-p oint parallelisation is not efficient. > distrb2: exit > -P-0000 P screening : treating k-point 1 and spin 1 by node 0 > -P-0000 P screening : treating k-point 2 and spin 1 by node 0 > -P-0000 P screening : treating k-point 3 and spin 1 by node 0 > -P-0000 P screening : treating k-point 4 and spin 1 by node 0 > -P-0000 P screening : treating k-point 5 and spin 1 by node 0 > -P-0000 P screening : treating k-point 6 and spin 1 by node 0 > -P-0000 P screening : treating k-point 7 and spin 1 by node 0 > -P-0000 P screening : treating k-point 8 and spin 1 by node 0 > -P-0000 P screening : treating k-point 9 and spin 1 by node 0 > -P-0000 P screening : treating k-point 10 and spin 1 by node 0 > -P-0000 P screening : treating k-point 11 and spin 1 by node 0 > -P-0000 P screening : treating k-point 12 and spin 1 by node 0 > -P-0000 P screening : treating k-point 13 and spin 1 by node 0 > -P-00 00 P screening : treating k-point 14 and spin 1 by node 0 > -P- 0000 P screening : treating k-point 15 and spin 1 by node 0 > -P-0000 P screening : treating k-point 16 and spin 1 by node 0 > -P-0000 P screening : treating k-point 17 and spin 1 by node 0 > -P-0000 P screening : treating k-point 18 and spin 1 by node 0 > -P-0000 P screening : treating k-point 19 and spin 1 by node 0 > -P-0000 P screening : treating k-point 20 and spin 1 by node 0 > -P-0000 P screening : treating k-point 21 and spin 1 by node 0 > -P-0000 P screening : treating k-point 22 and spin 1 by node 0 > -P-0000 P screening : treating k-point 23 and spin 1 by node 0 > -P-0000 P screening : treating k-point 24 and spin 1 by node 0 > -P-0000 P screening : treating k-point 25 and spin 1 by node 0 > -P-0000 P screening : treating k-point 26 and spin 1 by node 0 > -P-0000 P screening : treating k-point 27 and spin 1 by node 0 > -P-0000 P screening : treating k-point 28 and spin 1 by node 0 > -P-0000 P screening : treating k-point 29 and spin 1 by node 0 > -P-0000 P screening : treating k-point 30 and spin 1 by node 0 > -P-0000 P screening : treating k-point 31 and spin 1 by node 0 > -P-0000 P screening : treating k-point 32 and spin 1 by node 0 > -P-0000 P screening : treating k-point 33 and spin 1 by node 0 > -P-0000 P screening : treating k-point 34 and spin 1 by node 0 > -P-0000 P screening : treating k-point 35 and spin 1 by node 0 > -P-0000 P screening : treating k-point 36 and spin 1 by node 0 > -P-0000 P screening : treating k-point 37 and spin 1 by node 0 > -P-0000 P screening : treating k-point 38 and spin 1 by node 0 > -P-0000 P screening : treating k-point 39 and spin 1 by node 0 > -P-0000 P screening : treating k-point 40 and spin 1 by node 0 > -P-0000 P screening : treating k-point 41 and spin 1 by node 0 > -P-0000 P screening : treating k-point 42 and spin 1 by node 0 > -P-0000 P screening : treating k-point 43 and spin 1 by node 0< BR>> -P-0000 P screening : treating k-point 44 and spin 1 by node 0 > -P-0000 P screening : treating k-point 45 and spin 1 by node 0 > -P-0000 P screening : treating k-point 46 and spin 1 by node 0 > -P-0000 P screening : treating k-point 47 and spin 1 by node 0 > -P-0000 P screening : treating k-point 48 and spin 1 by node 0 > -P-0000 P screening : treating k-point 49 and spin 1 by node 0 > -P-0000 P screening : treating k-point 50 and spin 1 by node 0 > -P-0000 P screening : treating k-point 51 and spin 1 by node 0 > -P-0000 P screening : treating k-point 52 and spin 1 by node 0 > -P-0000 P screening : treating k-point 53 and spin 1 by node 0 > -P-0000 P screening : treating k-point 54 and spin 1 by node 0 > -P-0000 P screening : treating k-point 55 and spin 1 by node 0 > -P-0000 P screening : treating k-point 56 and spin 1 by node 0 > -P-0000 P screening : treating k-point 57 and spin 1 by nod e 0 > -P-0000 P screening : treating k-point 58 and spin 1 by node 0 > -P-0000 P screening : treating k-point 59 and spin 1 by node 0 > -P-0000 P screening : treating k-point 60 and spin 1 by node 0 > -P-0000 P screening : treating k-point 61 and spin 1 by node 0 > -P-0000 P screening : treating k-point 62 and spin 1 by node 0 > -P-0000 P screening : treating k-point 63 and spin 1 by node 0 > -P-0000 P screening : treating k-point 64 and spin 1 by node 0 > -P-0000 P screening : treating k-point 65 and spin 1 by node 0 > -P-0000 P screening : treating k-point 66 and spin 1 by node 0 > -P-0000 P screening : treating k-point 67 and spin 1 by node 0 > -P-0000 P screening : treating k-point 68 and spin 1 by node 0 > -P-0000 P screening : treating k-point 69 and spin 1 by node 0 > -P-0000 P screening : treating k-point 70 and spin 1 by node 0 > -P-0000 P screening : treating k-point 71 and spin 1 b y node 0 > -P-0000 P screening : treating k-point 72 and spin 1 by node 0 > -P-0000 P screening : treating k-point 73 and spin 1 by node 0 > -P-0000 P screening : treating k-point 74 and spin 1 by node 0 > -P-0000 P screening : treating k-point 75 and spin 1 by node 0 > -P-0000 P screening : treating k-point 76 and spin 1 by node 0 > -P-0000 P screening : treating k-point 77 and spin 1 by node 0 > -P-0000 P screening : treating k-point 78 and spin 1 by node 0 > -P-0000 P screening : treating k-point 79 and spin 1 by node 0 > -P-0000 P screening : treating k-point 80 and spin 1 by node 0 > -P-0000 P screening : treating k-point 81 and spin 1 by node 0 > -P-0000 P screening : treating k-point 82 and spin 1 by node 0 > -P-0000 P screening : treating k-point 83 and spin 1 by node 0 > -P-0000 P screening : treating k-point 84 and spin 1 by node 0 > -P-0000 P screening : treating k-point 85 and spin 1 by node 0 > -P-0000 P screening : treating k-point 86 and sp in 1 by node 0 > -P-0000 P screening : treating k-point 87 and spin 1 by node 0 > -P-0000 P screening : treating k-point 88 and spin 1 by node 0 > -P-0000 P screening : treating k-point 89 and spin 1 by node 0 > -P-0000 P screening : treating k-point 90 and spin 1 by node 0 > -P-0000 P screening : treating k-point 91 and spin 1 by node 0 > -P-0000 P screening : treating k-point 92 and spin 1 by node 0 > -P-0000 P screening : treating k-point 93 and spin 1 by node 0 > -P-0000 P screening : treating k-point 94 and spin 1 by node 0 > -P-0000 P screening : treating k-point 95 and spin 1 by node 0 > -P-0000 P screening : treating k-point 96 and spin 1 by node 0 > -P-0000 P screening : treating k-point 97 and spin 1 by node 0 > -P-0000 P screening : treating k-point 98 and spin 1 by node 0 > -P-0000 P screening : treating k-point 99 and spin 1 by node 0 > -P-0000 P screening : treating k-point 100 and spin 1 by node 0 > -P-0000 P screening : treating k-point 1 01 and spin 1 by node 0 > -P-0000 P screening : treating k-point 102 and spin 1 by node 0 > -P-0000 P screening : treating k-point 103 and spin 1 by node 0 > -P-0000 P screening : treating k-point 104 and spin 1 by node 0 > -P-0000 P screening : treating k-point 105 and spin 1 by node 0 > -P-0000 P screening : treating k-point 106 and spin 1 by node 0 > -P-0000 P screening : treating k-point 107 and spin 1 by node 0 > -P-0000 P screening : treating k-point 108 and spin 1 by node 0 > -P-0000 P screening : treating k-point 109 and spin 1 by node 0 > -P-0000 P screening : treating k-point 110 and spin 1 by node 0 > -P-0000 P screening : treating k-point 111 and spin 1 by node 0 > -P-0000 P screening : treating k-point 112 and spin 1 by node 0 > -P-0000 P screening : treating k-point 113 and spin 1 by node 0 > -P-0000 P screening : treating k-point 114 and spin 1 by node 0 > -P-0000 P screening : treating k-point 115 and spin 1 by node 0 > -P-0000 P screening : treating k-point 116 and spin 1 by node 0 > -P-0000 P screening : treating k-point 117 and spin 1 by node 0 > -P-0000 P screening : treating k-point 118 and spin 1 by node 0 > -P-0000 P screening : treating k-point 119 and spin 1 by node 0 > -P-0000 P screening : treating k-point 120 and spin 1 by node 0 > -P-0000 P screening : treating k-point 121 and spin 1 by node 0 > -P-0000 P screening : treating k-point 122 and spin 1 by node 0 > -P-0000 P screening : treating k-point 123 and spin 1 by node 0 > -P-0000 P screening : treating k-point 124 and spin 1 by node 0 > -P-0000 P screening : treating k-point 125 and spin 1 by node 0 > -P-0000 P screening : treating k-point 126 and spin 1 by node 0 > -P-0000 P screening : treating k-point 127 and spin 1 by node 0 > -P-0000 P screening : treating k-point 128 and spin 1 by node 0 > -P- 0000 P screening : treating k-point 129 and spin 1 by node 0 > -P-0000 P screening : treating k-point 130 and spin 1 by node 0 > -P-0000 P screening : treating k-point 131 and spin 1 by node 0 > -P-0000 P screening : treating k-point 132 and spin 1 by node 0 > -P-0000 P screening : treating k-point 133 and spin 1 by node 0 > -P-0000 P screening : treating k-point 134 and spin 1 by node 0 > -P-0000 P screening : treating k-point 135 and spin 1 by node 0 > -P-0000 P screening : treating k-point 136 and spin 1 by node 0 > -P-0000 P screening : treating k-point 137 and spin 1 by node 0 > -P-0000 P screening : treating k-point 138 and spin 1 by node 0 > -P-0000 P screening : treating k-point 139 and spin 1 by node 0 > -P-0000 P screening : treating k-point 140 and spin 1 by node 0 > -P-0000 P screening : treating k-point 141 and spin 1 by node 0 > -P-0000 P screening : treating k-point 142 and spin 1 by node 0 > -P-0000 P screening : treating k-point 143 and spin 1 by node 0 > -P-0000 P screening : treating k-point 144 and spin 1 by node 0 > -P-0000 P screening : treating k-point 145 and spin 1 by node 0 > -P-0000 P screening : treating k-point 146 and spin 1 by node 0 > -P-0000 P screening : treating k-point 147 and spin 1 by node 0 > -P-0000 P screening : treating k-point 148 and spin 1 by node 0 > -P-0000 P screening : treating k-point 149 and spin 1 by node 0 > -P-0000 P screening : treating k-point 150 and spin 1 by node 0 > -P-0000 P screening : treating k-point 151 and spin 1 by node 0 > -P-0000 P screening : treating k-point 152 and spin 1 by node 0 > -P-0000 P screening : treating k-point 153 and spin 1 by node 0 > -P-0000 P screening : treating k-point 154 and spin 1 by node 0 > -P-0000 P screening : treating k-point 155 and spin 1 by node 0 > -P-0000 P screening : treating k-point 156 and spin 1 by node 0 > -P-0000 P screening : treating k-po int 157 and spin 1 by node 0 > -P-0000 P screening : treating k -point 158 and spin 1 by node 0 > -P-0000 P screening : treating k-point 159 and spin 1 by node 0 > -P-0000 P screening : treating k-point 160 and spin 1 by node 0 > -P-0000 P screening : treating k-point 161 and spin 1 by node 0 > -P-0000 P screening : treating k-point 162 and spin 1 by node 0 > -P-0000 P screening : treating k-point 163 and spin 1 by node 0 > -P-0000 P screening : treating k-point 164 and spin 1 by node 0 > -P-0000 P screening : treating k-point 165 and spin 1 by node 0 > -P-0000 P screening : treating k-point 166 and spin 1 by node 0 > -P-0000 P screening : treating k-point 167 and spin 1 by node 0 > -P-0000 P screening : treating k-point 168 and spin 1 by node 0 > -P-0000 P screening : treating k-point 169 and spin 1 by node 0 > -P-0000 P screening : treating k-point 170 and spin 1 by node 0 > -P-0000 P screening : treating k-point 171 and spin 1 by node 0 > -P-0000 P scre ening : treating k-point 172 and spin 1 by node 0 > -P-0000 P screening : treating k-point 173 and spin 1 by node 0 > -P-0000 P screening : treating k-point 174 and spin 1 by node 0 > -P-0000 P screening : treating k-point 175 and spin 1 by node 0 > -P-0000 P screening : treating k-point 176 and spin 1 by node 0 > -P-0000 P screening : treating k-point 177 and spin 1 by node 0 > -P-0000 P screening : treating k-point 178 and spin 1 by node 0 > -P-0000 P screening : treating k-point 179 and spin 1 by node 0 > -P-0000 P screening : treating k-point 180 and spin 1 by node 0 > -P-0000 P screening : treating k-point 181 and spin 1 by node 0 > -P-0000 P screening : treating k-point 182 and spin 1 by node 0 > -P-0000 P screening : treating k-point 183 and spin 1 by node 0 > -P-0000 P screening : treating k-point 184 and spin 1 by node 0 > -P-0000 P screening : treating k-point 185 and spin 1 by node 0 > -P-0000 P screening : treating k-point 186 and spin 1 by node 0< BR>> -P-0000 P screening : treating k-point 187 and spin 1 by node 0 > -P-0000 P screening : treating k-point 188 and spin 1 by node 0 > -P-0000 P screening : treating k-point 189 and spin 1 by node 0 > -P-0000 P screening : treating k-point 190 and spin 1 by node 0 > -P-0000 P screening : treating k-point 191 and spin 1 by node 0 > -P-0000 P screening : treating k-point 192 and spin 1 by node 0 > -P-0000 P screening : treating k-point 193 and spin 1 by node 0 > -P-0000 P screening : treating k-point 194 and spin 1 by node 0 > -P-0000 P screening : treating k-point 195 and spin 1 by node 0 > -P-0000 P screening : treating k-point 196 and spin 1 by node 0 > -P-0000 P screening : treating k-point 197 and spin 1 by node 0 > -P-0000 P screening : treating k-point 198 and spin 1 by node 0 > -P-0000 P screening : treating k-point 199 and spin 1 by node 0 > -P-0000 P screening : treating k-point 200 and spin 1 by node 0 > -P-0000 P screening : treating k-point 201 and spin 1 by node 0 > -P-0000 P screening : treating k-point 202 and spin 1 by node 0 > -P-0000 P screening : treating k-point 203 and spin 1 by node 0 > -P-0000 P screening : treating k-point 204 and spin 1 by node 0 > -P-0000 P screening : treating k-point 205 and spin 1 by node 0 > -P-0000 P screening : treating k-point 206 and spin 1 by node 0 > -P-0000 P screening : treating k-point 207 and spin 1 by node 0 > -P-0000 P screening : treating k-point 208 and spin 1 by node 0 > -P-0000 P screening : treating k-point 209 and spin 1 by node 0 > -P-0000 P screening : treating k-point 210 and spin 1 by node 0 > -P-0000 P screening : treating k-point 211 and spin 1 by node 0 > -P-0000 P screening : treating k-point 212 and spin 1 by node 0 > -P-0000 P screening : treating k-point 213 and spin 1 by node 0 > -P-0000 P screening : treat ing k-point 214 and spin 1 by node 0 > -P-0000 P screening : tr eating k-point 215 and spin 1 by node 0 > -P-0000 P screening : treating k-point 216 and spin 1 by node 0 > -P-0000 P screening : treating k-point 217 and spin 1 by node 0 > -P-0000 P screening : treating k-point 218 and spin 1 by node 1 > -P-0000 P screening : treating k-point 219 and spin 1 by node 1 > -P-0000 P screening : treating k-point 220 and spin 1 by node 1 > -P-0000 P screening : treating k-point 221 and spin 1 by node 1 > -P-0000 P screening : treating k-point 222 and spin 1 by node 1 > -P-0000 P screening : treating k-point 223 and spin 1 by node 1 > -P-0000 P screening : treating k-point 224 and spin 1 by node 1 > -P-0000 P screening : treating k-point 225 and spin 1 by node 1 > -P-0000 P screening : treating k-point 226 and spin 1 by node 1 > -P-0000 P screening : treating k-point 227 and spin 1 by node 1 > -P-0000 P screening : treating k-point 228 and spin 1 by node 1 > -P-000 0 P screening : treating k-point 229 and spin 1 by node 1 > -P-0000 P screening : treating k-point 230 and spin 1 by node 1 > -P-0000 P screening : treating k-point 231 and spin 1 by node 1 > -P-0000 P screening : treating k-point 232 and spin 1 by node 1 > -P-0000 P screening : treating k-point 233 and spin 1 by node 1 > -P-0000 P screening : treating k-point 234 and spin 1 by node 1 > -P-0000 P screening : treating k-point 235 and spin 1 by node 1 > -P-0000 P screening : treating k-point 236 and spin 1 by node 1 > -P-0000 P screening : treating k-point 237 and spin 1 by node 1 > -P-0000 P screening : treating k-point 238 and spin 1 by node 1 > -P-0000 P screening : treating k-point 239 and spin 1 by node 1 > -P-0000 P screening : treating k-point 240 and spin 1 by node 1 > -P-0000 P screening : treating k-point 241 and spin 1 by node 1 > -P-0000 P screening : treating k-point 242 and spin 1 by no de 1 > -P-0000 P screening : treating k-point 243 and spin 1 by node 1 > -P-0000 P screening : treating k-point 244 and spin 1 by node 1 > -P-0000 P screening : treating k-point 245 and spin 1 by node 1 > -P-0000 P screening : treating k-point 246 and spin 1 by node 1 > -P-0000 P screening : treating k-point 247 and spin 1 by node 1 > -P-0000 P screening : treating k-point 248 and spin 1 by node 1 > -P-0000 P screening : treating k-point 249 and spin 1 by node 1 > -P-0000 P screening : treating k-point 250 and spin 1 by node 1 > -P-0000 P screening : treating k-point 251 and spin 1 by node 1 > -P-0000 P screening : treating k-point 252 and spin 1 by node 1 > -P-0000 P screening : treating k-point 253 and spin 1 by node 1 > -P-0000 P screening : treating k-point 254 and spin 1 by node 1 > -P-0000 P screening : treating k-point 255 and spin 1 by node 1 > -P-0000 P screening : treating k-point 256 and spin 1 by node 1 > -P-0000 P screening : treating k-point 257 and spin 1 by node 1 > -P-0000 P screening : treating k-point 258 and spin 1 by node 1 > -P-0000 P screening : treating k-point 259 and spin 1 by node 1 > -P-0000 P screening : treating k-point 260 and spin 1 by node 1 > -P-0000 P screening : treating k-point 261 and spin 1 by node 1 > -P-0000 P screening : treating k-point 262 and spin 1 by node 1 > -P-0000 P screening : treating k-point 263 and spin 1 by node 1 > -P-0000 P screening : treating k-point 264 and spin 1 by node 1 > -P-0000 P screening : treating k-point 265 and spin 1 by node 1 > -P-0000 P screening : treating k-point 266 and spin 1 by node 1 > -P-0000 P screening : treating k-point 267 and spin 1 by node 1 > -P-0000 P screening : treating k-point 268 and spin 1 by node 1 > -P-0000 P screening : treating k-point 269 and spin 1 by node 1 > -P-0000 P screening : treating k-point 270 and spin 1 by node 1 > -P-0000 P screening : treating k-point 271 and spin 1 by node 1 > -P-0000 P screen ing : treating k-point 272 and spin 1 by node 1 > -P-0000 P screening : treating k-point 273 and spin 1 by node 1 > -P-0000 P screening : treating k-point 274 and spin 1 by node 1 > -P-0000 P screening : treating k-point 275 and spin 1 by node 1 > -P-0000 P screening : treating k-point 276 and spin 1 by node 1 > -P-0000 P screening : treating k-point 277 and spin 1 by node 1 > -P-0000 P screening : treating k-point 278 and spin 1 by node 1 > -P-0000 P screening : treating k-point 279 and spin 1 by node 1 > -P-0000 P screening : treating k-point 280 and spin 1 by node 1 > -P-0000 P screening : treating k-point 281 and spin 1 by node 1 > -P-0000 P screening : treating k-point 282 and spin 1 by node 1 > -P-0000 P screening : treating k-point 283 and spin 1 by node 1 > -P-0000 P screening : treating k-point 284 and spin 1 by node 1 > -P-0000 P screening : treating k-point 285 and spin 1 by node 1 > ; -P-0000 P screening : treating k-point 286 and spin 1 by node 1 > -P-0000 P screening : treating k-point 287 and spin 1 by node 1 > -P-0000 P screening : treating k-point 288 and spin 1 by node 1 > -P-0000 P screening : treating k-point 289 and spin 1 by node 1 > -P-0000 P screening : treating k-point 290 and spin 1 by node 1 > -P-0000 P screening : treating k-point 291 and spin 1 by node 1 > -P-0000 P screening : treating k-point 292 and spin 1 by node 1 > -P-0000 P screening : treating k-point 293 and spin 1 by node 1 > -P-0000 P screening : treating k-point 294 and spin 1 by node 1 > -P-0000 P screening : treating k-point 295 and spin 1 by node 1 > -P-0000 P screening : treating k-point 296 and spin 1 by node 1 > -P-0000 P screening : treating k-point 297 and spin 1 by node 1 > -P-0000 P screening : treating k-point 298 and spin 1 by node 1 > -P-0000 P screening : treating k-point 299 and spin 1 by node 1 > -P-0000 P screening : treating k-point 300 and s pin 1 by node 1 > -P-0000 P screening : treating k-point 301 and spin 1 by node 1 > -P-0000 P screening : treating k-point 302 and spin 1 by node 1 > -P-0000 P screening : treating k-point 303 and spin 1 by node 1 > -P-0000 P screening : treating k-point 304 and spin 1 by node 1 > -P-0000 P screening : treating k-point 305 and spin 1 by node 1 > -P-0000 P screening : treating k-point 306 and spin 1 by node 1 > -P-0000 P screening : treating k-point 307 and spin 1 by node 1 > -P-0000 P screening : treating k-point 308 and spin 1 by node 1 > -P-0000 P screening : treating k-point 309 and spin 1 by node 1 > -P-0000 P screening : treating k-point 310 and spin 1 by node 1 > -P-0000 P screening : treating k-point 311 and spin 1 by node 1 > -P-0000 P screening : treating k-point 312 and spin 1 by node 1 > -P-0000 P screening : treating k-point 313 and spin 1 by node 1 > -P-0000 P screening : treating k-point 314 and spin 1 by node 1 > -P-0000 P screening : treating k-point 315 and spin 1 by node 1 > -P-0000 P screening : treating k-point 316 and spin 1 by node 1 > -P-0000 P screening : treating k-point 317 and spin 1 by node 1 > -P-0000 P screening : treating k-point 318 and spin 1 by node 1 > -P-0000 P screening : treating k-point 319 and spin 1 by node 1 > -P-0000 P screening : treating k-point 320 and spin 1 by node 1 > -P-0000 P screening : treating k-point 321 and spin 1 by node 1 > -P-0000 P screening : treating k-point 322 and spin 1 by node 1 > -P-0000 P screening : treating k-point 323 and spin 1 by node 1 > -P-0000 P screening : treating k-point 324 and spin 1 by node 1 > -P-0000 P screening : treating k-point 325 and spin 1 by node 1 > -P-0000 P screening : treating k-point 326 and spin 1 by node 1 > -P-0000 P screening : treating k-point 327 and spin 1 by node 1 > -P-0000 P s creening : treating k-point 328 and spin 1 by node 1 > -P-0000 P screening : treating k-point 329 and spin 1 by node 1 > -P-0000 P screening : treating k-point 330 and spin 1 by node 1 > -P-0000 P screening : treating k-point 331 and spin 1 by node 1 > -P-0000 P screening : treating k-point 332 and spin 1 by node 1 > -P-0000 P screening : treating k-point 333 and spin 1 by node 1 > -P-0000 P screening : treating k-point 334 and spin 1 by node 1 > -P-0000 P screening : treating k-point 335 and spin 1 by node 1 > -P-0000 P screening : treating k-point 336 and spin 1 by node 1 > -P-0000 P screening : treating k-point 337 and spin 1 by node 1 > -P-0000 P screening : treating k-point 338 and spin 1 by node 1 > -P-0000 P screening : treating k-point 339 and spin 1 by node 1 > -P-0000 P screening : treating k-point 340 and spin 1 by node 1 > -P-0000 P screening : treating k-point 341 and spin 1 by node 1 > -P-0000 P screening : treating k-point 342 and spin 1 by node 1 > -P-0000 P screening : treating k-point 343 and spin 1 by node 1 > -P-0000 P screening : treating k-point 344 and spin 1 by node 1 > -P-0000 P screening : treating k-point 345 and spin 1 by node 1 > -P-0000 P screening : treating k-point 346 and spin 1 by node 1 > -P-0000 P screening : treating k-point 347 and spin 1 by node 1 > -P-0000 P screening : treating k-point 348 and spin 1 by node 1 > -P-0000 P screening : treating k-point 349 and spin 1 by node 1 > -P-0000 P screening : treating k-point 350 and spin 1 by node 1 > -P-0000 P screening : treating k-point 351 and spin 1 by node 1 > -P-0000 P screening : treating k-point 352 and spin 1 by node 1 > -P-0000 P screening : treating k-point 353 and spin 1 by node 1 > -P-0000 P screening : treating k-point 354 and spin 1 by node 1 > -P-0000 P screening : treating k-point 355 and spin 1 by node 1 > -P-0000 P screening : treating k-point 356 and spin 1 by node 1 > -P-0000 P screening : treating k-point 3 57 and spin 1 by node 1 > -P-0000 P screening : treating k-point 358 and spin 1 by node 1 > -P-0000 P screening : treating k-point 359 and spin 1 by node 1 > -P-0000 P screening : treating k-point 360 and spin 1 by node 1 > -P-0000 P screening : treating k-point 361 and spin 1 by node 1 > -P-0000 P screening : treating k-point 362 and spin 1 by node 1 > -P-0000 P screening : treating k-point 363 and spin 1 by node 1 > -P-0000 P screening : treating k-point 364 and spin 1 by node 1 > -P-0000 P screening : treating k-point 365 and spin 1 by node 1 > -P-0000 P screening : treating k-point 366 and spin 1 by node 1 > -P-0000 P screening : treating k-point 367 and spin 1 by node 1 > -P-0000 P screening : treating k-point 368 and spin 1 by node 1 > -P-0000 P screening : treating k-point 369 and spin 1 by node 1 > -P-0000 P screening : treating k-point 370 and spin 1 by node 1 > -P-0000 P screening : treating k-point 371 and spin 1 by node 1 > -P-0000 P screening : treating k-point 372 and spin 1 by node 1 > -P-0000 P screening : treating k-point 373 and spin 1 by node 1 > -P-0000 P screening : treating k-point 374 and spin 1 by node 1 > -P-0000 P screening : treating k-point 375 and spin 1 by node 1 > -P-0000 P screening : treating k-point 376 and spin 1 by node 1 > -P-0000 P screening : treating k-point 377 and spin 1 by node 1 > -P-0000 P screening : treating k-point 378 and spin 1 by node 1 > -P-0000 P screening : treating k-point 379 and spin 1 by node 1 > -P-0000 P screening : treating k-point 380 and spin 1 by node 1 > -P-0000 P screening : treating k-point 381 and spin 1 by node 1 > -P-0000 P screening : treating k-point 382 and spin 1 by node 1 > -P-0000 P screening : treating k-point 383 and spin 1 by node 1 > -P-0000 P screening : treating k-point 384 and spin 1 by node 1 > -P- 0000 P screening : treating k-point 385 and spin 1 by node 1 > -P-0000 P screening : treating k-point 386 and spin 1 by node 1 > -P-0000 P screening : treating k-point 387 and spin 1 by node 1 > -P-0000 P screening : treating k-point 388 and spin 1 by node 1 > -P-0000 P screening : treating k-point 389 and spin 1 by node 1 > -P-0000 P screening : treating k-point 390 and spin 1 by node 1 > -P-0000 P screening : treating k-point 391 and spin 1 by node 1 > -P-0000 P screening : treating k-point 392 and spin 1 by node 1 > -P-0000 P screening : treating k-point 393 and spin 1 by node 1 > -P-0000 P screening : treating k-point 394 and spin 1 by node 1 > -P-0000 P screening : treating k-point 395 and spin 1 by node 1 > -P-0000 P screening : treating k-point 396 and spin 1 by node 1 > -P-0000 P screening : treating k-point 397 and spin 1 by node 1 > -P-0000 P screening : treating k-point 398 and spin 1 by node 1 > -P-0000 P screening : treating k-point 399 and spin 1 by node 1 > -P-0000 P screening : treating k-point 400 and spin 1 by node 1 > -P-0000 P screening : treating k-point 401 and spin 1 by node 1 > -P-0000 P screening : treating k-point 402 and spin 1 by node 1 > -P-0000 P screening : treating k-point 403 and spin 1 by node 1 > -P-0000 P screening : treating k-point 404 and spin 1 by node 1 > -P-0000 P screening : treating k-point 405 and spin 1 by node 1 > -P-0000 P screening : treating k-point 406 and spin 1 by node 1 > -P-0000 P screening : treating k-point 407 and spin 1 by node 1 > -P-0000 P screening : treating k-point 408 and spin 1 by node 1 > -P-0000 P screening : treating k-point 409 and spin 1 by node 1 > -P-0000 P screening : treating k-point 410 and spin 1 by node 1 > -P-0000 P screening : treating k-point 411 and spin 1 by node 1 > -P-0000 P screening : treating k-point 412 and spin 1 by node 1 > -P-0000 P screening : treating k-po int 413 and spin 1 by node 1 > -P-0000 P screening : treating k -point 414 and spin 1 by node 1 > -P-0000 P screening : treating k-point 415 and spin 1 by node 1 > -P-0000 P screening : treating k-point 416 and spin 1 by node 1 > -P-0000 P screening : treating k-point 417 and spin 1 by node 1 > -P-0000 P screening : treating k-point 418 and spin 1 by node 1 > -P-0000 P screening : treating k-point 419 and spin 1 by node 1 > -P-0000 P screening : treating k-point 420 and spin 1 by node 1 > -P-0000 P screening : treating k-point 421 and spin 1 by node 1 > -P-0000 P screening : treating k-point 422 and spin 1 by node 1 > -P-0000 P screening : treating k-point 423 and spin 1 by node 1 > -P-0000 P screening : treating k-point 424 and spin 1 by node 1 > -P-0000 P screening : treating k-point 425 and spin 1 by node 1 > -P-0000 P screening : treating k-point 426 and spin 1 by node 1 > -P-0000 P screening : treating k-point 427 and spin 1 by node 1 > -P-0000 P scre ening : treating k-point 428 and spin 1 by node 1 > -P-0000 P screening : treating k-point 429 and spin 1 by node 1 > -P-0000 P screening : treating k-point 430 and spin 1 by node 1 > -P-0000 P screening : treating k-point 431 and spin 1 by node 1 > -P-0000 P screening : treating k-point 432 and spin 1 by node 1 > -P-0000 P screening : treating k-point 433 and spin 1 by node 1 > -P-0000 P screening : treating k-point 434 and spin 1 by node 1 > -P-0000 P screening : treating k-point 435 and spin 1 by node 2 > -P-0000 P screening : treating k-point 436 and spin 1 by node 2 > -P-0000 P screening : treating k-point 437 and spin 1 by node 2 > -P-0000 P screening : treating k-point 438 and spin 1 by node 2 > -P-0000 P screening : treating k-point 439 and spin 1 by node 2 > -P-0000 P screening : treating k-point 440 and spin 1 by node 2 > -P-0000 P screening : treating k-point 441 and spin 1 by node 2 > -P-0000 P screening : treating k-point 442 and spin 1 by node 2< BR>> -P-0000 P screening : treating k-point 443 and spin 1 by node 2 > -P-0000 P screening : treating k-point 444 and spin 1 by node 2 > -P-0000 P screening : treating k-point 445 and spin 1 by node 2 > -P-0000 P screening : treating k-point 446 and spin 1 by node 2 > -P-0000 P screening : treating k-point 447 and spin 1 by node 2 > -P-0000 P screening : treating k-point 448 and spin 1 by node 2 > -P-0000 P screening : treating k-point 449 and spin 1 by node 2 > -P-0000 P screening : treating k-point 450 and spin 1 by node 2 > -P-0000 P screening : treating k-point 451 and spin 1 by node 2 > -P-0000 P screening : treating k-point 452 and spin 1 by node 2 > -P-0000 P screening : treating k-point 453 and spin 1 by node 2 > -P-0000 P screening : treating k-point 454 and spin 1 by node 2 > -P-0000 P screening : treating k-point 455 and spin 1 by node 2 > -P-0000 P screening : treating k-point 456 and spin 1 by node 2 > -P-0000 P screening : treating k-point 457 and spin 1 by node 2 > -P-0000 P screening : treating k-point 458 and spin 1 by node 2 > -P-0000 P screening : treating k-point 459 and spin 1 by node 2 > -P-0000 P screening : treating k-point 460 and spin 1 by node 2 > -P-0000 P screening : treating k-point 461 and spin 1 by node 2 > -P-0000 P screening : treating k-point 462 and spin 1 by node 2 > -P-0000 P screening : treating k-point 463 and spin 1 by node 2 > -P-0000 P screening : treating k-point 464 and spin 1 by node 2 > -P-0000 P screening : treating k-point 465 and spin 1 by node 2 > -P-0000 P screening : treating k-point 466 and spin 1 by node 2 > -P-0000 P screening : treating k-point 467 and spin 1 by node 2 > -P-0000 P screening : treating k-point 468 and spin 1 by node 2 > -P-0000 P screening : treating k-point 469 and spin 1 by node 2 > -P-0000 P screening : treat ing k-point 470 and spin 1 by node 2 > -P-0000 P screening : tr eating k-point 471 and spin 1 by node 2 > -P-0000 P screening : treating k-point 472 and spin 1 by node 2 > -P-0000 P screening : treating k-point 473 and spin 1 by node 2 > -P-0000 P screening : treating k-point 474 and spin 1 by node 2 > -P-0000 P screening : treating k-point 475 and spin 1 by node 2 > -P-0000 P screening : treating k-point 476 and spin 1 by node 2 > -P-0000 P screening : treating k-point 477 and spin 1 by node 2 > -P-0000 P screening : treating k-point 478 and spin 1 by node 2 > -P-0000 P screening : treating k-point 479 and spin 1 by node 2 > -P-0000 P screening : treating k-point 480 and spin 1 by node 2 > -P-0000 P screening : treating k-point 481 and spin 1 by node 2 > -P-0000 P screening : treating k-point 482 and spin 1 by node 2 > -P-0000 P screening : treating k-point 483 and spin 1 by node 2 > -P-0000 P screening : treating k-point 484 and spin 1 by node 2 > -P-000 0 P screening : treating k-point 485 and spin 1 by node 2 > -P-0000 P screening : treating k-point 486 and spin 1 by node 2 > -P-0000 P screening : treating k-point 487 and spin 1 by node 2 > -P-0000 P screening : treating k-point 488 and spin 1 by node 2 > -P-0000 P screening : treating k-point 489 and spin 1 by node 2 > -P-0000 P screening : treating k-point 490 and spin 1 by node 2 > -P-0000 P screening : treating k-point 491 and spin 1 by node 2 > -P-0000 P screening : treating k-point 492 and spin 1 by node 2 > -P-0000 P screening : treating k-point 493 and spin 1 by node 2 > -P-0000 P screening : treating k-point 494 and spin 1 by node 2 > -P-0000 P screening : treating k-point 495 and spin 1 by node 2 > -P-0000 P screening : treating k-point 496 and spin 1 by node 2 > -P-0000 P screening : treating k-point 497 and spin 1 by node 2 > -P-0000 P screening : treating k-point 498 and spin 1 by no de 2 > -P-0000 P screening : treating k-point 499 and spin 1 by node 2 > -P-0000 P screening : treating k-point 500 and spin 1 by node 2 > -P-0000 P screening : treating k-point 501 and spin 1 by node 2 > -P-0000 P screening : treating k-point 502 and spin 1 by node 2 > -P-0000 P screening : treating k-point 503 and spin 1 by node 2 > -P-0000 P screening : treating k-point 504 and spin 1 by node 2 > -P-0000 P screening : treating k-point 505 and spin 1 by node 2 > -P-0000 P screening : treating k-point 506 and spin 1 by node 2 > -P-0000 P screening : treating k-point 507 and spin 1 by node 2 > -P-0000 P screening : treating k-point 508 and spin 1 by node 2 > -P-0000 P screening : treating k-point 509 and spin 1 by node 2 > -P-0000 P screening : treating k-point 510 and spin 1 by node 2 > -P-0000 P screening : treating k-point 511 and spin 1 by node 2 > -P-0000 P screening : treating k-point 512 and spin 1 by node 2 > -P-0000 P screening : treating k-point 513 and spin 1 by node 2 > -P-0000 P screening : treating k-point 514 and spin 1 by node 2 > -P-0000 P screening : treating k-point 515 and spin 1 by node 2 > -P-0000 P screening : treating k-point 516 and spin 1 by node 2 > -P-0000 P screening : treating k-point 517 and spin 1 by node 2 > -P-0000 P screening : treating k-point 518 and spin 1 by node 2 > -P-0000 P screening : treating k-point 519 and spin 1 by node 2 > -P-0000 P screening : treating k-point 520 and spin 1 by node 2 > -P-0000 P screening : treating k-point 521 and spin 1 by node 2 > -P-0000 P screening : treating k-point 522 and spin 1 by node 2 > -P-0000 P screening : treating k-point 523 and spin 1 by node 2 > -P-0000 P screening : treating k-point 524 and spin 1 by node 2 > -P-0000 P screening : treating k-point 525 and spin 1 by node 2 > -P-0000 P screening : treating k-point 526 and spin 1 by node 2 > -P-0000 P screening : treating k-point 527 and spin 1 by node 2 > -P-0000 P screen ing : treating k-point 528 and spin 1 by node 2 > -P-0000 P screening : treating k-point 529 and spin 1 by node 2 > -P-0000 P screening : treating k-point 530 and spin 1 by node 2 > -P-0000 P screening : treating k-point 531 and spin 1 by node 2 > -P-0000 P screening : treating k-point 532 and spin 1 by node 2 > -P-0000 P screening : treating k-point 533 and spin 1 by node 2 > -P-0000 P screening : treating k-point 534 and spin 1 by node 2 > -P-0000 P screening : treating k-point 535 and spin 1 by node 2 > -P-0000 P screening : treating k-point 536 and spin 1 by node 2 > -P-0000 P screening : treating k-point 537 and spin 1 by node 2 > -P-0000 P screening : treating k-point 538 and spin 1 by node 2 > -P-0000 P screening : treating k-point 539 and spin 1 by node 2 > -P-0000 P screening : treating k-point 540 and spin 1 by node 2 > -P-0000 P screening : treating k-point 541 and spin 1 by node 2 > ; -P-0000 P screening : treating k-point 542 and spin 1 by node 2 > -P-0000 P screening : treating k-point 543 and spin 1 by node 2 > -P-0000 P screening : treating k-point 544 and spin 1 by node 2 > -P-0000 P screening : treating k-point 545 and spin 1 by node 2 > -P-0000 P screening : treating k-point 546 and spin 1 by node 2 > -P-0000 P screening : treating k-point 547 and spin 1 by node 2 > -P-0000 P screening : treating k-point 548 and spin 1 by node 2 > -P-0000 P screening : treating k-point 549 and spin 1 by node 2 > -P-0000 P screening : treating k-point 550 and spin 1 by node 2 > -P-0000 P screening : treating k-point 551 and spin 1 by node 2 > -P-0000 P screening : treating k-point 552 and spin 1 by node 2 > -P-0000 P screening : treating k-point 553 and spin 1 by node 2 > -P-0000 P screening : treating k-point 554 and spin 1 by node 2 > -P-0000 P screening : treating k-point 555 and spin 1 by node 2 > -P-0000 P screening : treating k-point 556 and s pin 1 by node 2 > -P-0000 P screening : treating k-point 557 and spin 1 by node 2 > -P-0000 P screening : treating k-point 558 and spin 1 by node 2 > -P-0000 P screening : treating k-point 559 and spin 1 by node 2 > -P-0000 P screening : treating k-point 560 and spin 1 by node 2 > -P-0000 P screening : treating k-point 561 and spin 1 by node 2 > -P-0000 P screening : treating k-point 562 and spin 1 by node 2 > -P-0000 P screening : treating k-point 563 and spin 1 by node 2 > -P-0000 P screening : treating k-point 564 and spin 1 by node 2 > -P-0000 P screening : treating k-point 565 and spin 1 by node 2 > -P-0000 P screening : treating k-point 566 and spin 1 by node 2 > -P-0000 P screening : treating k-point 567 and spin 1 by node 2 > -P-0000 P screening : treating k-point 568 and spin 1 by node 2 > -P-0000 P screening : treating k-point 569 and spin 1 by node 2 > -P-0000 P screening : treating k-point 570 and spin 1 by node 2 > -P-0000 P screening : treating k-point 571 and spin 1 by node 2 > -P-0000 P screening : treating k-point 572 and spin 1 by node 2 > -P-0000 P screening : treating k-point 573 and spin 1 by node 2 > -P-0000 P screening : treating k-point 574 and spin 1 by node 2 > -P-0000 P screening : treating k-point 575 and spin 1 by node 2 > -P-0000 P screening : treating k-point 576 and spin 1 by node 2 > -P-0000 P screening : treating k-point 577 and spin 1 by node 2 > -P-0000 P screening : treating k-point 578 and spin 1 by node 2 > -P-0000 P screening : treating k-point 579 and spin 1 by node 2 > -P-0000 P screening : treating k-point 580 and spin 1 by node 2 > -P-0000 P screening : treating k-point 581 and spin 1 by node 2 > -P-0000 P screening : treating k-point 582 and spin 1 by node 2 > -P-0000 P screening : treating k-point 583 and spin 1 by node 2 > -P-0000 P s creening : treating k-point 584 and spin 1 by node 2 > -P-0000 P screening : treating k-point 585 and spin 1 by node 2 > -P-0000 P screening : treating k-point 586 and spin 1 by node 2 > -P-0000 P screening : treating k-point 587 and spin 1 by node 2 > -P-0000 P screening : treating k-point 588 and spin 1 by node 2 > -P-0000 P screening : treating k-point 589 and spin 1 by node 2 > -P-0000 P screening : treating k-point 590 and spin 1 by node 2 > -P-0000 P screening : treating k-point 591 and spin 1 by node 2 > -P-0000 P screening : treating k-point 592 and spin 1 by node 2 > -P-0000 P screening : treating k-point 593 and spin 1 by node 2 > -P-0000 P screening : treating k-point 594 and spin 1 by node 2 > -P-0000 P screening : treating k-point 595 and spin 1 by node 2 > -P-0000 P screening : treating k-point 596 and spin 1 by node 2 > -P-0000 P screening : treating k-point 597 and spin 1 by node 2 > -P-0000 P screening : treating k-point 598 and spin 1 by node 2 > -P-0000 P screening : treating k-point 599 and spin 1 by node 2 > -P-0000 P screening : treating k-point 600 and spin 1 by node 2 > -P-0000 P screening : treating k-point 601 and spin 1 by node 2 > -P-0000 P screening : treating k-point 602 and spin 1 by node 2 > -P-0000 P screening : treating k-point 603 and spin 1 by node 2 > -P-0000 P screening : treating k-point 604 and spin 1 by node 2 > -P-0000 P screening : treating k-point 605 and spin 1 by node 2 > -P-0000 P screening : treating k-point 606 and spin 1 by node 2 > -P-0000 P screening : treating k-point 607 and spin 1 by node 2 > -P-0000 P screening : treating k-point 608 and spin 1 by node 2 > -P-0000 P screening : treating k-point 609 and spin 1 by node 2 > -P-0000 P screening : treating k-point 610 and spin 1 by node 2 > -P-0000 P screening : treating k-point 611 and spin 1 by node 2 > -P-0000 P screening : treating k-point 612 and spin 1 by node 2 > -P-0000 P screening : treating k-point 6 13 and spin 1 by node 2 > -P-0000 P screening : treating k-point 614 and spin 1 by node 2 > -P-0000 P screening : treating k-point 615 and spin 1 by node 2 > -P-0000 P screening : treating k-point 616 and spin 1 by node 2 > -P-0000 P screening : treating k-point 617 and spin 1 by node 2 > -P-0000 P screening : treating k-point 618 and spin 1 by node 2 > -P-0000 P screening : treating k-point 619 and spin 1 by node 2 > -P-0000 P screening : treating k-point 620 and spin 1 by node 2 > -P-0000 P screening : treating k-point 621 and spin 1 by node 2 > -P-0000 P screening : treating k-point 622 and spin 1 by node 2 > -P-0000 P screening : treating k-point 623 and spin 1 by node 2 > -P-0000 P screening : treating k-point 624 and spin 1 by node 2 > -P-0000 P screening : treating k-point 625 and spin 1 by node 2 > -P-0000 P screening : treating k-point 626 and spin 1 by node 2 > -P-0000 P screening : treating k-point 627 and spin 1 by node 2 > -P-0000 P screening : treating k-point 628 and spin 1 by node 2 > -P-0000 P screening : treating k-point 629 and spin 1 by node 2 > -P-0000 P screening : treating k-point 630 and spin 1 by node 2 > -P-0000 P screening : treating k-point 631 and spin 1 by node 2 > -P-0000 P screening : treating k-point 632 and spin 1 by node 2 > -P-0000 P screening : treating k-point 633 and spin 1 by node 2 > -P-0000 P screening : treating k-point 634 and spin 1 by node 2 > -P-0000 P screening : treating k-point 635 and spin 1 by node 2 > -P-0000 P screening : treating k-point 636 and spin 1 by node 2 > -P-0000 P screening : treating k-point 637 and spin 1 by node 2 > -P-0000 P screening : treating k-point 638 and spin 1 by node 2 > -P-0000 P screening : treating k-point 639 and spin 1 by node 2 > -P-0000 P screening : treating k-point 640 and spin 1 by node 2 > -P- 0000 P screening : treating k-point 641 and spin 1 by node 2 > -P-0000 P screening : treating k-point 642 and spin 1 by node 2 > -P-0000 P screening : treating k-point 643 and spin 1 by node 2 > -P-0000 P screening : treating k-point 644 and spin 1 by node 2 > -P-0000 P screening : treating k-point 645 and spin 1 by node 2 > -P-0000 P screening : treating k-point 646 and spin 1 by node 2 > -P-0000 P screening : treating k-point 647 and spin 1 by node 2 > -P-0000 P screening : treating k-point 648 and spin 1 by node 2 > -P-0000 P screening : treating k-point 649 and spin 1 by node 2 > -P-0000 P screening : treating k-point 650 and spin 1 by node 2 > -P-0000 P screening : treating k-point 651 and spin 1 by node 2 > -P-0000 P screening : treating k-point 652 and spin 1 by node 3 > -P-0000 P screening : treating k-point 653 and spin 1 by node 3 > -P-0000 P screening : treating k-point 654 and spin 1 by node 3 > -P-0000 P screening : treating k-point 655 and spin 1 by node 3 > -P-0000 P screening : treating k-point 656 and spin 1 by node 3 > -P-0000 P screening : treating k-point 657 and spin 1 by node 3 > -P-0000 P screening : treating k-point 658 and spin 1 by node 3 > -P-0000 P screening : treating k-point 659 and spin 1 by node 3 > -P-0000 P screening : treating k-point 660 and spin 1 by node 3 > -P-0000 P screening : treating k-point 661 and spin 1 by node 3 > -P-0000 P screening : treating k-point 662 and spin 1 by node 3 > -P-0000 P screening : treating k-point 663 and spin 1 by node 3 > -P-0000 P screening : treating k-point 664 and spin 1 by node 3 > -P-0000 P screening : treating k-point 665 and spin 1 by node 3 > -P-0000 P screening : treating k-point 666 and spin 1 by node 3 > -P-0000 P screening : treating k-point 667 and spin 1 by node 3 > -P-0000 P screening : treating k-point 668 and spin 1 by node 3 > -P-0000 P screening : treating k-po int 669 and spin 1 by node 3 > -P-0000 P screening : treating k -point 670 and spin 1 by node 3 > -P-0000 P screening : treating k-point 671 and spin 1 by node 3 > -P-0000 P screening : treating k-point 672 and spin 1 by node 3 > -P-0000 P screening : treating k-point 673 and spin 1 by node 3 > -P-0000 P screening : treating k-point 674 and spin 1 by node 3 > -P-0000 P screening : treating k-point 675 and spin 1 by node 3 > -P-0000 P screening : treating k-point 676 and spin 1 by node 3 > -P-0000 P screening : treating k-point 677 and spin 1 by node 3 > -P-0000 P screening : treating k-point 678 and spin 1 by node 3 > -P-0000 P screening : treating k-point 679 and spin 1 by node 3 > -P-0000 P screening : treating k-point 680 and spin 1 by node 3 > -P-0000 P screening : treating k-point 681 and spin 1 by node 3 > -P-0000 P screening : treating k-point 682 and spin 1 by node 3 > -P-0000 P screening : treating k-point 683 and spin 1 by node 3 > -P-0000 P scre ening : treating k-point 684 and spin 1 by node 3 > -P-0000 P screening : treating k-point 685 and spin 1 by node 3 > -P-0000 P screening : treating k-point 686 and spin 1 by node 3 > -P-0000 P screening : treating k-point 687 and spin 1 by node 3 > -P-0000 P screening : treating k-point 688 and spin 1 by node 3 > -P-0000 P screening : treating k-point 689 and spin 1 by node 3 > -P-0000 P screening : treating k-point 690 and spin 1 by node 3 > -P-0000 P screening : treating k-point 691 and spin 1 by node 3 > -P-0000 P screening : treating k-point 692 and spin 1 by node 3 > -P-0000 P screening : treating k-point 693 and spin 1 by node 3 > -P-0000 P screening : treating k-point 694 and spin 1 by node 3 > -P-0000 P screening : treating k-point 695 and spin 1 by node 3 > -P-0000 P screening : treating k-point 696 and spin 1 by node 3 > -P-0000 P screening : treating k-point 697 and spin 1 by node 3 > -P-0000 P screening : treating k-point 698 and spin 1 by node 3< BR>> -P-0000 P screening : treating k-point 699 and spin 1 by node 3 > -P-0000 P screening : treating k-point 700 and spin 1 by node 3 > -P-0000 P screening : treating k-point 701 and spin 1 by node 3 > -P-0000 P screening : treating k-point 702 and spin 1 by node 3 > -P-0000 P screening : treating k-point 703 and spin 1 by node 3 > -P-0000 P screening : treating k-point 704 and spin 1 by node 3 > -P-0000 P screening : treating k-point 705 and spin 1 by node 3 > -P-0000 P screening : treating k-point 706 and spin 1 by node 3 > -P-0000 P screening : treating k-point 707 and spin 1 by node 3 > -P-0000 P screening : treating k-point 708 and spin 1 by node 3 > -P-0000 P screening : treating k-point 709 and spin 1 by node 3 > -P-0000 P screening : treating k-point 710 and spin 1 by node 3 > -P-0000 P screening : treating k-point 711 and spin 1 by node 3 > -P-0000 P screening : treating k-point 712 and spin 1 by node 3 > -P-0000 P screening : treating k-point 713 and spin 1 by node 3 > -P-0000 P screening : treating k-point 714 and spin 1 by node 3 > -P-0000 P screening : treating k-point 715 and spin 1 by node 3 > -P-0000 P screening : treating k-point 716 and spin 1 by node 3 > -P-0000 P screening : treating k-point 717 and spin 1 by node 3 > -P-0000 P screening : treating k-point 718 and spin 1 by node 3 > -P-0000 P screening : treating k-point 719 and spin 1 by node 3 > -P-0000 P screening : treating k-point 720 and spin 1 by node 3 > -P-0000 P screening : treating k-point 721 and spin 1 by node 3 > -P-0000 P screening : treating k-point 722 and spin 1 by node 3 > -P-0000 P screening : treating k-point 723 and spin 1 by node 3 > -P-0000 P screening : treating k-point 724 and spin 1 by node 3 > -P-0000 P screening : treating k-point 725 and spin 1 by node 3 > -P-0000 P screening : treat ing k-point 726 and spin 1 by node 3 > -P-0000 P screening : tr eating k-point 727 and spin 1 by node 3 > -P-0000 P screening : treating k-point 728 and spin 1 by node 3 > -P-0000 P screening : treating k-point 729 and spin 1 by node 3 > -P-0000 P screening : treating k-point 730 and spin 1 by node 3 > -P-0000 P screening : treating k-point 731 and spin 1 by node 3 > -P-0000 P screening : treating k-point 732 and spin 1 by node 3 > -P-0000 P screening : treating k-point 733 and spin 1 by node 3 > -P-0000 P screening : treating k-point 734 and spin 1 by node 3 > -P-0000 P screening : treating k-point 735 and spin 1 by node 3 > -P-0000 P screening : treating k-point 736 and spin 1 by node 3 > -P-0000 P screening : treating k-point 737 and spin 1 by node 3 > -P-0000 P screening : treating k-point 738 and spin 1 by node 3 > -P-0000 P screening : treating k-point 739 and spin 1 by node 3 > -P-0000 P screening : treating k-point 740 and spin 1 by node 3 > -P-000 0 P screening : treating k-point 741 and spin 1 by node 3 > -P-0000 P screening : treating k-point 742 and spin 1 by node 3 > -P-0000 P screening : treating k-point 743 and spin 1 by node 3 > -P-0000 P screening : treating k-point 744 and spin 1 by node 3 > -P-0000 P screening : treating k-point 745 and spin 1 by node 3 > -P-0000 P screening : treating k-point 746 and spin 1 by node 3 > -P-0000 P screening : treating k-point 747 and spin 1 by node 3 > -P-0000 P screening : treating k-point 748 and spin 1 by node 3 > -P-0000 P screening : treating k-point 749 and spin 1 by node 3 > -P-0000 P screening : treating k-point 750 and spin 1 by node 3 > -P-0000 P screening : treating k-point 751 and spin 1 by node 3 > -P-0000 P screening : treating k-point 752 and spin 1 by node 3 > -P-0000 P screening : treating k-point 753 and spin 1 by node 3 > -P-0000 P screening : treating k-point 754 and spin 1 by no de 3 > -P-0000 P screening : treating k-point 755 and spin 1 by node 3 > -P-0000 P screening : treating k-point 756 and spin 1 by node 3 > -P-0000 P screening : treating k-point 757 and spin 1 by node 3 > -P-0000 P screening : treating k-point 758 and spin 1 by node 3 > -P-0000 P screening : treating k-point 759 and spin 1 by node 3 > -P-0000 P screening : treating k-point 760 and spin 1 by node 3 > -P-0000 P screening : treating k-point 761 and spin 1 by node 3 > -P-0000 P screening : treating k-point 762 and spin 1 by node 3 > -P-0000 P screening : treating k-point 763 and spin 1 by node 3 > -P-0000 P screening : treating k-point 764 and spin 1 by node 3 > -P-0000 P screening : treating k-point 765 and spin 1 by node 3 > -P-0000 P screening : treating k-point 766 and spin 1 by node 3 > -P-0000 P screening : treating k-point 767 and spin 1 by node 3 > -P-0000 P screening : treating k-point 768 and spin 1 by node 3 > -P-0000 P screening : treating k-point 769 and spin 1 by node 3 > -P-0000 P screening : treating k-point 770 and spin 1 by node 3 > -P-0000 P screening : treating k-point 771 and spin 1 by node 3 > -P-0000 P screening : treating k-point 772 and spin 1 by node 3 > -P-0000 P screening : treating k-point 773 and spin 1 by node 3 > -P-0000 P screening : treating k-point 774 and spin 1 by node 3 > -P-0000 P screening : treating k-point 775 and spin 1 by node 3 > -P-0000 P screening : treating k-point 776 and spin 1 by node 3 > -P-0000 P screening : treating k-point 777 and spin 1 by node 3 > -P-0000 P screening : treating k-point 778 and spin 1 by node 3 > -P-0000 P screening : treating k-point 779 and spin 1 by node 3 > -P-0000 P screening : treating k-point 780 and spin 1 by node 3 > -P-0000 P screening : treating k-point 781 and spin 1 by node 3 > -P-0000 P screening : treating k-point 782 and spin 1 by node 3 > -P-0000 P screening : treating k-point 783 and spin 1 by node 3 > -P-0000 P screen ing : treating k-point 784 and spin 1 by node 3 > -P-0000 P screening : treating k-point 785 and spin 1 by node 3 > -P-0000 P screening : treating k-point 786 and spin 1 by node 3 > -P-0000 P screening : treating k-point 787 and spin 1 by node 3 > -P-0000 P screening : treating k-point 788 and spin 1 by node 3 > -P-0000 P screening : treating k-point 789 and spin 1 by node 3 > -P-0000 P screening : treating k-point 790 and spin 1 by node 3 > -P-0000 P screening : treating k-point 791 and spin 1 by node 3 > -P-0000 P screening : treating k-point 792 and spin 1 by node 3 > -P-0000 P screening : treating k-point 793 and spin 1 by node 3 > -P-0000 P screening : treating k-point 794 and spin 1 by node 3 > -P-0000 P screening : treating k-point 795 and spin 1 by node 3 > -P-0000 P screening : treating k-point 796 and spin 1 by node 3 > -P-0000 P screening : treating k-point 797 and spin 1 by node 3 > ; -P-0000 P screening : treating k-point 798 and spin 1 by node 3 > -P-0000 P screening : treating k-point 799 and spin 1 by node 3 > -P-0000 P screening : treating k-point 800 and spin 1 by node 3 > -P-0000 P screening : treating k-point 801 and spin 1 by node 3 > -P-0000 P screening : treating k-point 802 and spin 1 by node 3 > -P-0000 P screening : treating k-point 803 and spin 1 by node 3 > -P-0000 P screening : treating k-point 804 and spin 1 by node 3 > -P-0000 P screening : treating k-point 805 and spin 1 by node 3 > -P-0000 P screening : treating k-point 806 and spin 1 by node 3 > -P-0000 P screening : treating k-point 807 and spin 1 by node 3 > -P-0000 P screening : treating k-point 808 and spin 1 by node 3 > -P-0000 P screening : treating k-point 809 and spin 1 by node 3 > -P-0000 P screening : treating k-point 810 and spin 1 by node 3 > -P-0000 P screening : treating k-point 811 and spin 1 by node 3 > -P-0000 P screening : treating k-point 812 and s pin 1 by node 3 > -P-0000 P screening : treating k-point 813 and spin 1 by node 3 > -P-0000 P screening : treating k-point 814 and spin 1 by node 3 > -P-0000 P screening : treating k-point 815 and spin 1 by node 3 > -P-0000 P screening : treating k-point 816 and spin 1 by node 3 > -P-0000 P screening : treating k-point 817 and spin 1 by node 3 > -P-0000 P screening : treating k-point 818 and spin 1 by node 3 > -P-0000 P screening : treating k-point 819 and spin 1 by node 3 > -P-0000 P screening : treating k-point 820 and spin 1 by node 3 > -P-0000 P screening : treating k-point 821 and spin 1 by node 3 > -P-0000 P screening : treating k-point 822 and spin 1 by node 3 > -P-0000 P screening : treating k-point 823 and spin 1 by node 3 > -P-0000 P screening : treating k-point 824 and spin 1 by node 3 > -P-0000 P screening : treating k-point 825 and spin 1 by node 3 > -P-0000 P screening : treating k-point 826 and spin 1 by node 3 > -P-0000 P screening : treating k-point 827 and spin 1 by node 3 > -P-0000 P screening : treating k-point 828 and spin 1 by node 3 > -P-0000 P screening : treating k-point 829 and spin 1 by node 3 > -P-0000 P screening : treating k-point 830 and spin 1 by node 3 > -P-0000 P screening : treating k-point 831 and spin 1 by node 3 > -P-0000 P screening : treating k-point 832 and spin 1 by node 3 > -P-0000 P screening : treating k-point 833 and spin 1 by node 3 > -P-0000 P screening : treating k-point 834 and spin 1 by node 3 > -P-0000 P screening : treating k-point 835 and spin 1 by node 3 > -P-0000 P screening : treating k-point 836 and spin 1 by node 3 > -P-0000 P screening : treating k-point 837 and spin 1 by node 3 > -P-0000 P screening : treating k-point 838 and spin 1 by node 3 > -P-0000 P screening : treating k-point 839 and spin 1 by node 3 > -P-0000 P s creening : treating k-point 840 and spin 1 by node 3 > -P-0000 P screening : treating k-point 841 and spin 1 by node 3 > -P-0000 P screening : treating k-point 842 and spin 1 by node 3 > -P-0000 P screening : treating k-point 843 and spin 1 by node 3 > -P-0000 P screening : treating k-point 844 and spin 1 by node 3 > -P-0000 P screening : treating k-point 845 and spin 1 by node 3 > -P-0000 P screening : treating k-point 846 and spin 1 by node 3 > -P-0000 P screening : treating k-point 847 and spin 1 by node 3 > -P-0000 P screening : treating k-point 848 and spin 1 by node 3 > -P-0000 P screening : treating k-point 849 and spin 1 by node 3 > -P-0000 P screening : treating k-point 850 and spin 1 by node 3 > -P-0000 P screening : treating k-point 851 and spin 1 by node 3 > -P-0000 P screening : treating k-point 852 and spin 1 by node 3 > -P-0000 P screening : treating k-point 853 and spin 1 by node 3 > -P-0000 P screening : treating k-point 854 and spin 1 by node 3 > -P-0000 P screening : treating k-point 855 and spin 1 by node 3 > -P-0000 P screening : treating k-point 856 and spin 1 by node 3 > -P-0000 P screening : treating k-point 857 and spin 1 by node 3 > -P-0000 P screening : treating k-point 858 and spin 1 by node 3 > -P-0000 P screening : treating k-point 859 and spin 1 by node 3 > -P-0000 P screening : treating k-point 860 and spin 1 by node 3 > -P-0000 P screening : treating k-point 861 and spin 1 by node 3 > -P-0000 P screening : treating k-point 862 and spin 1 by node 3 > -P-0000 P screening : treating k-point 863 and spin 1 by node 3 > -P-0000 P screening : treating k-point 864 and spin 1 by node 3 > -P-0000 P screening : treating k-point 865 and spin 1 by node 3 > > cchi0 : enter > > use symmetries = 0 > use time reversal = F > spectral method = 0 > calculating chi0(q,omega,G,G") > > > cchi0 : reading wavefunctions from file > trying to allocate wavefun ctions in real space > allocated > cchi0 : real space wavefunctions are now in memory > > calculation status ( 865 to be completed) : > cchi0 : ik = 1 / 865 is = 1 done by processor 0 > cchi0 : ik = 2 / 865 is = 1 done by processor 0 > > cchi0 : ERROR - > kp=k-q-G0 not found > ik = 3 k = 0.166667 0.166667 0.083333 > k-q = 0.250000 0.333333 0.083333 > -P-0000 > -P-0000 leave_new : decision taken to exit ... > ------------------------------------------------------------------------------------------------------ 更多热辣资讯尽在新版MSN首页！ 立刻访问！ |
- RE: [abinit-forum] Need helps on GW calculation: A crash within screening main loop, GaoTao, 05/31/2009
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