ABINIT Give name for formatted input file: O2.in Give name for formatted output file: O2.out Give root name for generic input files: t1xi Give root name for generic output files: t1xo Give root name for generic temporary files: t1x isfile : WARNING - Finds that output file O2.out already exists. new name assigned:O2.outA .Version 5.2.4 of ABINIT .(sequential version, prepared for a i386_freebsd6.2_UNKNOWN computer) Copyright (C) 1998-2006 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. Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Tue 8 Jul 2008. - input file -> O2.in - output file -> O2.outA - root for input files -> t1xi - root for output files -> t1xo instrng : 63 lines of input have been read iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is ./O_GGA_abinit read the values zionpsp= 6.0 , pspcod= 7 , lmax= 1 iofn2 : deduce mpsang = 2, n1xccc = 1. invars1m : enter jdtset= 11 ingeo : takes atomic coordinates from input array xangst symanal : COMMENT - The Bravais lattice determined only from the primitive vectors, bravais(1)= 7, is more symmetric than the real one, iholohedry= 1, obtained by taking into account the atomic positions. symspgr : the symmetry operation no. 1 is the identity symspgr : spgroup= 1 P1 (=C1^1) inkpts: Sum of 1 k point weights is 1.000000 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 1 and mkmem = 1, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 1 and mkqmem = 1, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 1 and mk1mem = 1, ground state wf handled in core. DATASET 11 : space group P1 (# 1); Bravais aP (primitive triclinic) inkpts: Sum of 1 k point weights is 1.000000 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 invars2: reading occ(nband*nkpt*nsppol) explicitly getng is called for the coarse grid: For input ecut= 2.000000E+01 best grid ngfft= 45 45 45 max ecut= 2.388444E+01 getng: value of mgfft= 45 and nfft= 91125 getng: values of ngfft(4),ngfft(5),ngfft(6) 45 45 45 getmpw: optimal value of mpw= 2169 getng is called for the fine grid: For input ecut= 4.000000E+01 best grid ngfft= 60 60 60 max ecut= 4.441322E+01 getng: value of mgfft= 60 and nfft= 216000 getng: values of ngfft(4),ngfft(5),ngfft(6) 61 61 60 iofn2 : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 3 iscf = 14 ixc = 11 lmnmax = 4 lnmax = 2 mband = 7 mffmem = 1 P mgfft = 45 mkmem = 1 mpssoang= 2 mpw = 2169 mqgrid = 3001 natom = 2 nfft = 91125 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 1 n1xccc = 1 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 26.684 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.465 Mbytes ; DEN or POT disk file : 1.392 Mbytes. WARNING: You are using PAW formalism; Above estimations do not take PAW specific data into account ! ================================================================================ Biggest array : f_fftgr(disk), with 1.3925 MBytes. memana : allocated an array of 1.392 Mbytes, for testing purposes. memana : allocated 26.684 Mbytes, for testing purposes. The job will continue. -outvars: echo values of preprocessed input variables -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.59994000E+01 diemac 2.00000000E+00 ecut 2.00000000E+01 Hartree ionmov 3 istwfk 2 ixc 11 jdtset 11 P mkmem 1 natom 2 nband 7 7 ndtset 1 ngfft 45 45 45 ngfftdg 60 60 60 nkpt 1 nspden 2 nsppol 2 nstep 40 nsym 1 ntime 10 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 occopt 2 pawecutdg 4.00000000E+01 Hartree spgroup 1 toldff 5.00000000E-05 tolmxf 5.00000000E-04 typat 1 1 useylm 1 xangst -6.0000000000E-01 0.0000000000E+00 0.0000000000E+00 6.0000000000E-01 0.0000000000E+00 0.0000000000E+00 xcart -1.1338356750E+00 0.0000000000E+00 0.0000000000E+00 1.1338356750E+00 0.0000000000E+00 0.0000000000E+00 xred -1.1338356750E-01 0.0000000000E+00 0.0000000000E+00 1.1338356750E-01 0.0000000000E+00 0.0000000000E+00 znucl 8.00000 ================================================================================ chkinp: machine precision is 2.2204460492503131E-16 chkinp: Checking input parameters for consistency, jdtset=11. ================================================================================ == DATASET 11 ================================================================== iofn2 : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45 ecut(hartree)= 20.000 => boxcut(ratio)= 2.18561 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 60 ecut(hartree)= 40.000 => boxcut(ratio)= 2.10744 - pspatm: opening atomic psp file ./O_GGA_abinit Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1 8.00000 6.00000 20070402 znucl, zion, pspdat 7 11 1 0 406 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw3 basis_size (lnmax)= 2 (lmn_size= 4), orbitals= 0 1 Spheres core radius: rc_sph= 1.00000000 4 radial meshes are used: - mesh 1: r(i)=step*(i-1), size= 406 , step= 0.25000E-02 - mesh 2: r(i)=step*(i-1), size= 401 , step= 0.25000E-02 - mesh 3: r(i)=step*(i-1), size= 645 , step= 0.25000E-02 - mesh 4: r(i)=step*(i-1), size=4001 , step= 0.25000E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 psp7in: WARNING - Regular radial meshes should have odd number of points for better accuracy of integration sheme (Simpson rule). Althought it's not compulsory, you should change mesh sizes in psp file. pspatm: atomic psp has been read and splines computed 4.60411500E+01 ecore*ucvol(ha*bohr**3) newkpt: spin channel isppol2 = 1 wfconv: 7 bands initialized randomly with npw= 2169, for ikpt= 1 newkpt: spin channel isppol2 = 2 wfconv: 7 bands initialized randomly with npw= 2169, for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 4337.000 4337.000 enter initro initro : for itypat= 1, take decay length= 0.5000, initro : indeed, coreel= 2.0000, nval= 6 and densty= 0.0000E+00. ================================================================================ Inverse hessian has been initialized. BROYDEN STEP NUMBER 0 ------------------------------------------------------ Cartesian coordinates (bohr) -1.13383567499615E+00 0.00000000000000E+00 0.00000000000000E+00 1.13383567499615E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 60 ecut(hartree)= 40.000 => boxcut(ratio)= 2.10744 ewald : nr and ng are 3 and 15 mkdenpos : WARNING - Density went < 0 at 131286 points and was set to 1.00E-14. Lowest was -0.42E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.16527 0.00000 0.00000 0.00022 0.00000 -0.18643 0.00000 0.00000 0.00000 0.00000 -0.18643 0.00000 0.00022 0.00000 0.00000 -0.18689 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16527 0.00000 0.00000 0.00022 0.00000 -0.18643 0.00000 0.00000 0.00000 0.00000 -0.18643 0.00000 0.00022 0.00000 0.00000 -0.18689 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.16527 0.00000 0.00000 -0.00022 0.00000 -0.18643 0.00000 0.00000 0.00000 0.00000 -0.18643 0.00000 -0.00022 0.00000 0.00000 -0.18689 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16527 0.00000 0.00000 -0.00022 0.00000 -0.18643 0.00000 0.00000 0.00000 0.00000 -0.18643 0.00000 -0.00022 0.00000 0.00000 -0.18689 ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.20E-01 2.31E-01 3.35E-01 2.29E-01 1.20E-01 2.59E-01 7.07E-02 ene: -8.67E-01 -5.45E-01 -2.73E-01 -1.87E-01 -1.02E-01 1.91E-01 2.72E-01 res: 6.11E-03 3.42E-03 2.47E-03 3.13E-03 1.73E-02 1.94E-03 9.87E-02 ene: -9.83E-01 -5.92E-01 -3.33E-01 -2.96E-01 -2.90E-01 1.14E-02 4.32E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 0 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -9.8282E-01 -5.9242E-01 -3.3280E-01 -2.9640E-01 -2.9027E-01 1.1432E-02 4.3163E-02 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.20E-01 2.31E-01 3.35E-01 2.29E-01 1.20E-01 2.59E-01 7.07E-02 ene: -8.67E-01 -5.45E-01 -2.73E-01 -1.87E-01 -1.02E-01 1.91E-01 2.72E-01 res: 6.11E-03 3.42E-03 2.47E-03 3.13E-03 1.73E-02 1.94E-03 9.87E-02 ene: -9.83E-01 -5.92E-01 -3.33E-01 -2.96E-01 -2.90E-01 1.14E-02 4.32E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -9.8282E-01 -5.9242E-01 -3.3280E-01 -2.9640E-01 -2.9027E-01 1.1432E-02 4.3163E-02 vtorho : WARNING - For k-point number 1, and for spin polarization 1, the minimal occupation factor is 1.000. An adequate monitoring of convergence requires it to be at most 0.01d0. Action : increase slightly the number of bands. *********** Rhoij (atom 1, ispden=1) ********** 0.97249 -0.01141 0.00435 -0.15209 -0.01141 0.64154 -0.19164 0.01316 0.00435 -0.19164 0.73679 0.03024 -0.15209 0.01316 0.03024 0.63340 *********** Rhoij (atom 1, ispden=2) ********** 0.95857 0.00529 0.00086 -0.13998 0.00529 0.44327 -0.01407 0.01624 0.00086 -0.01407 0.56725 0.01615 -0.13998 0.01624 0.01615 0.62113 *********** Rhoij (atom 2, ispden=1) ********** 0.94220 0.03683 0.00810 0.13892 0.03683 0.71534 -0.12018 0.04281 0.00810 -0.12018 0.43743 0.01299 0.13892 0.04281 0.01299 0.63645 *********** Rhoij (atom 2, ispden=2) ********** 0.92240 0.02276 0.00125 0.12280 0.02276 0.47198 0.01371 0.02221 0.00125 0.01371 0.35255 0.01284 0.12280 0.02221 0.01284 0.62295 ,Min el dens= 8.7085E-04 el/bohr^3 at reduced coord. 0.5000 0.9833 0.1833 ,Max el dens= 9.3273E-01 el/bohr^3 at reduced coord. 0.8500 0.0167 0.9667 ,Min spin pol zeta= -2.0586E-04 at reduced coord. 0.0333 0.0167 0.0333 ,Max spin pol zeta= 9.9981E-01 at reduced coord. 0.6333 0.7833 0.4167 ETOT 1 -31.813958520573 -3.181E+01 9.871E-02 5.116E+01 3.791E-01 3.791E-01 scprqt: = -6.3103560E-02 hartree Simple mixing update: residual square of the potential : 9.55811901190209 mkdenpos : WARNING - Density went < 0 at 172056 points and was set to 1.00E-14. Lowest was -0.64E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.18722 0.00000 0.00000 0.00168 0.00000 -0.20998 -0.00003 0.00006 0.00000 -0.00003 -0.20954 0.00005 0.00168 0.00006 0.00005 -0.20999 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.18546 0.00004 -0.00001 0.00166 0.00004 -0.20922 -0.00082 0.00005 -0.00001 -0.00082 -0.20891 0.00012 0.00166 0.00005 0.00012 -0.21005 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.19354 -0.00018 -0.00004 -0.00146 -0.00018 -0.21813 0.00003 0.00006 -0.00004 0.00003 -0.21857 0.00006 -0.00146 0.00006 0.00006 -0.21819 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.19189 -0.00020 -0.00006 -0.00145 -0.00020 -0.21721 -0.00057 0.00016 -0.00006 -0.00057 -0.21837 0.00006 -0.00145 0.00016 0.00006 -0.21828 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.26E-02 2.44E-03 8.03E-03 1.81E-03 4.40E-03 3.10E-03 2.68E-01 ene: -1.37E+00 -8.76E-01 -6.18E-01 -6.16E-01 -6.15E-01 -3.50E-01 -1.51E-01 res: 9.31E-06 3.93E-06 6.87E-05 4.67E-05 1.97E-05 2.68E-05 1.79E-02 ene: -1.37E+00 -8.76E-01 -6.19E-01 -6.17E-01 -6.15E-01 -3.51E-01 -3.46E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -1.3739E+00 -8.7645E-01 -6.1892E-01 -6.1669E-01 -6.1511E-01 -3.5087E-01 -3.4629E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.46E-02 2.70E-03 1.11E-02 2.17E-03 4.98E-03 4.19E-03 4.12E-02 ene: -1.36E+00 -8.58E-01 -6.07E-01 -6.02E-01 -5.86E-01 -3.14E-01 2.80E-02 res: 1.59E-05 7.54E-06 1.07E-04 4.07E-05 4.17E-05 4.52E-05 1.99E-02 ene: -1.37E+00 -8.59E-01 -6.08E-01 -6.05E-01 -5.87E-01 -3.36E-01 -3.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -1.3654E+00 -8.5868E-01 -6.0803E-01 -6.0524E-01 -5.8688E-01 -3.3551E-01 -3.1486E-01 vtorho : WARNING - For k-point number 1, and for spin polarization 1, the minimal occupation factor is 1.000. An adequate monitoring of convergence requires it to be at most 0.01d0. Action : increase slightly the number of bands. *********** Rhoij (atom 1, ispden=1) ********** 1.05399 -0.00104 0.00005 -0.14616 -0.00104 1.12749 -0.00678 -0.00282 0.00005 -0.00678 1.13039 0.00118 -0.14616 -0.00282 0.00118 0.61017 *********** Rhoij (atom 1, ispden=2) ********** 1.05642 0.00142 0.00153 -0.15182 0.00142 0.38794 0.00402 -0.00260 0.00153 0.00402 0.36271 -0.00336 -0.15182 -0.00260 -0.00336 0.61607 *********** Rhoij (atom 2, ispden=1) ********** 1.08882 -0.00137 0.00125 0.13764 -0.00137 1.19099 0.00452 0.00401 0.00125 0.00452 1.18731 0.00128 0.13764 0.00401 0.00128 0.73220 *********** Rhoij (atom 2, ispden=2) ********** 1.09162 -0.00485 -0.00098 0.14328 -0.00485 0.68043 -0.00036 -0.00346 -0.00098 -0.00036 0.71088 -0.00217 0.14328 -0.00346 -0.00217 0.73778 ,Min el dens= 6.8403E-08 el/bohr^3 at reduced coord. 0.5500 0.4333 0.3167 ,Max el dens= 1.1677E+00 el/bohr^3 at reduced coord. 0.1333 0.9833 0.9667 ,Min spin pol zeta= -6.4639E-01 at reduced coord. 0.4500 0.3000 0.5667 ,Max spin pol zeta= 9.9816E-01 at reduced coord. 0.9500 0.6833 0.5333 ETOT 2 -32.051045770907 -2.371E-01 1.987E-02 8.178E+01 1.588E-01 2.204E-01 scprqt: = -9.1594201E-02 hartree Anderson update: residual square of the potential: 16.1981731546515 mixing of old trial potential : 0.611804652182645 predicted best residual square on the line: 5.08322861196542 mkdenpos : WARNING - Density went < 0 at 169464 points and was set to 1.00E-14. Lowest was -0.55E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.18547 0.00000 0.00000 0.00166 0.00000 -0.20665 -0.00003 0.00004 0.00000 -0.00003 -0.20636 0.00003 0.00166 0.00004 0.00003 -0.20627 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.18143 0.00003 -0.00001 0.00155 0.00003 -0.20481 -0.00061 0.00003 -0.00001 -0.00061 -0.20459 0.00009 0.00155 0.00003 0.00009 -0.20639 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.18399 -0.00013 -0.00003 -0.00158 -0.00013 -0.20474 0.00001 0.00004 -0.00003 0.00001 -0.20503 0.00004 -0.00158 0.00004 0.00004 -0.20477 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.18104 -0.00014 -0.00004 -0.00153 -0.00014 -0.20311 -0.00040 0.00013 -0.00004 -0.00040 -0.20395 0.00004 -0.00153 0.00013 0.00004 -0.20481 ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.42E-03 2.54E-03 1.46E-03 2.92E-03 2.83E-03 2.31E-03 2.39E-03 ene: -1.29E+00 -8.09E-01 -5.52E-01 -5.45E-01 -5.44E-01 -2.87E-01 -2.86E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.2921E+00 -8.0930E-01 -5.5209E-01 -5.4532E-01 -5.4448E-01 -2.8708E-01 -2.8582E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.07E-03 2.23E-03 2.49E-03 1.34E-03 2.46E-03 2.13E-03 1.95E-03 ene: -1.28E+00 -7.80E-01 -5.35E-01 -5.22E-01 -5.06E-01 -2.56E-01 -2.39E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.2764E+00 -7.8028E-01 -5.3478E-01 -5.2153E-01 -5.0647E-01 -2.5571E-01 -2.3886E-01 vtorho : WARNING - For k-point number 1, and for spin polarization 1, the minimal occupation factor is 1.000. An adequate monitoring of convergence requires it to be at most 0.01d0. Action : increase slightly the number of bands. *********** Rhoij (atom 1, ispden=1) ********** 1.01599 0.00003 0.00075 -0.12752 0.00003 1.10817 -0.00099 -0.00079 0.00075 -0.00099 1.10777 0.00052 -0.12752 -0.00079 0.00052 0.66597 *********** Rhoij (atom 1, ispden=2) ********** 1.01023 0.00127 0.00080 -0.13490 0.00127 0.52145 0.00459 -0.00260 0.00080 0.00459 0.50182 -0.00377 -0.13490 -0.00260 -0.00377 0.66849 *********** Rhoij (atom 2, ispden=1) ********** 1.04278 -0.00278 -0.00083 0.14130 -0.00278 1.12794 0.00040 0.00208 -0.00083 0.00040 1.12653 -0.00003 0.14130 0.00208 -0.00003 0.65289 *********** Rhoij (atom 2, ispden=2) ********** 1.03852 -0.00447 -0.00190 0.14711 -0.00447 0.48540 -0.00138 -0.00273 -0.00190 -0.00138 0.50745 -0.00252 0.14711 -0.00273 -0.00252 0.66020 ,Min el dens= 3.5101E-08 el/bohr^3 at reduced coord. 0.3333 0.5333 0.5333 ,Max el dens= 1.0441E+00 el/bohr^3 at reduced coord. 0.1333 0.9833 0.9667 ,Min spin pol zeta= -5.2564E-01 at reduced coord. 0.6500 0.4167 0.4167 ,Max spin pol zeta= 9.9078E-01 at reduced coord. 0.7667 0.5667 0.5667 ETOT 3 -31.981690570275 6.936E-02 2.923E-03 2.645E+01 7.125E-02 1.491E-01 scprqt: = -9.1187180E-02 hartree Anderson (order 2) update: residual square of the potential : 5.87225994189714 mixing of old trial potentials : -0.314299390267861 0.300954213800391 mkdenpos : WARNING - Density went < 0 at 164345 points and was set to 1.00E-14. Lowest was -0.41E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17779 0.00000 -0.00001 0.00171 0.00000 -0.19606 -0.00001 0.00002 -0.00001 -0.00001 -0.19593 0.00001 0.00171 0.00002 0.00001 -0.19583 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.17278 0.00002 -0.00001 0.00158 0.00002 -0.19348 -0.00035 0.00002 -0.00001 -0.00035 -0.19335 0.00005 0.00158 0.00002 0.00005 -0.19570 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.18393 -0.00006 -0.00001 -0.00164 -0.00006 -0.20376 0.00000 0.00002 -0.00001 0.00000 -0.20390 0.00002 -0.00164 0.00002 0.00002 -0.20320 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.17806 -0.00006 -0.00002 -0.00146 -0.00006 -0.20080 -0.00025 0.00008 -0.00002 -0.00025 -0.20129 0.00002 -0.00146 0.00008 0.00002 -0.20324 ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.45E-03 2.15E-03 1.09E-03 2.40E-03 2.45E-03 2.27E-03 2.29E-03 ene: -1.23E+00 -7.62E-01 -5.00E-01 -4.99E-01 -4.99E-01 -2.34E-01 -2.33E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.2341E+00 -7.6185E-01 -5.0034E-01 -4.9947E-01 -4.9897E-01 -2.3372E-01 -2.3300E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 9.14E-04 1.82E-03 9.77E-04 2.15E-03 2.15E-03 1.54E-03 1.52E-03 ene: -1.21E+00 -7.21E-01 -4.77E-01 -4.60E-01 -4.51E-01 -1.83E-01 -1.73E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.2098E+00 -7.2069E-01 -4.7652E-01 -4.5980E-01 -4.5077E-01 -1.8289E-01 -1.7304E-01 vtorho : WARNING - For k-point number 1, and for spin polarization 1, the minimal occupation factor is 1.000. An adequate monitoring of convergence requires it to be at most 0.01d0. Action : increase slightly the number of bands. *********** Rhoij (atom 1, ispden=1) ********** 1.00967 -0.00027 0.00017 -0.13654 -0.00027 1.08143 -0.00051 -0.00158 0.00017 -0.00051 1.08056 -0.00039 -0.13654 -0.00158 -0.00039 0.59508 *********** Rhoij (atom 1, ispden=2) ********** 0.99466 0.00066 0.00026 -0.14286 0.00066 0.37463 0.00152 -0.00106 0.00026 0.00152 0.36416 -0.00098 -0.14286 -0.00106 -0.00098 0.60128 *********** Rhoij (atom 2, ispden=1) ********** 1.01214 -0.00088 -0.00024 0.11753 -0.00088 1.10576 0.00079 0.00040 -0.00024 0.00079 1.10573 -0.00020 0.11753 0.00040 -0.00020 0.69924 *********** Rhoij (atom 2, ispden=2) ********** 0.99669 -0.00211 -0.00145 0.12314 -0.00211 0.59506 0.00007 -0.00149 -0.00145 0.00007 0.60741 -0.00160 0.12314 -0.00149 -0.00160 0.70048 ,Min el dens= 3.3501E-08 el/bohr^3 at reduced coord. 0.6833 0.4833 0.4833 ,Max el dens= 1.0520E+00 el/bohr^3 at reduced coord. 0.1333 0.9833 0.9667 ,Min spin pol zeta= -4.3034E-01 at reduced coord. 0.6833 0.5000 0.5000 ,Max spin pol zeta= 9.8480E-01 at reduced coord. 0.2333 0.5000 0.5333 ETOT 4 -31.987045014686 -5.354E-03 2.453E-03 1.347E+01 3.073E-02 1.184E-01 scprqt: = -9.1849945E-02 hartree Anderson (order 2) update: residual square of the potential : 3.30829871692719 mixing of old trial potentials : 0.634910046360708 -0.789040168945861 mkdenpos : WARNING - Density went < 0 at 146647 points and was set to 1.00E-14. Lowest was -0.20E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17747 0.00000 0.00000 0.00173 0.00000 -0.19473 0.00002 0.00000 0.00000 0.00002 -0.19475 -0.00001 0.00173 0.00000 -0.00001 -0.19412 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16953 0.00000 -0.00001 0.00148 0.00000 -0.19056 -0.00003 0.00000 -0.00001 -0.00003 -0.19055 0.00000 0.00148 0.00000 0.00000 -0.19376 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17719 0.00001 0.00002 -0.00172 0.00001 -0.19445 0.00000 0.00000 0.00002 0.00000 -0.19442 -0.00001 -0.00172 0.00000 -0.00001 -0.19378 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16922 0.00001 0.00001 -0.00147 0.00001 -0.19019 -0.00004 0.00001 0.00001 -0.00004 -0.19025 0.00000 -0.00147 0.00001 0.00000 -0.19338 ITER STEP NUMBER 5 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.09E-03 1.83E-03 2.30E-03 2.08E-03 9.85E-04 1.68E-03 1.70E-03 ene: -1.17E+00 -7.12E-01 -4.50E-01 -4.47E-01 -4.46E-01 -1.90E-01 -1.89E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1744E+00 -7.1156E-01 -4.4960E-01 -4.4663E-01 -4.4632E-01 -1.8957E-01 -1.8903E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 7.69E-04 1.61E-03 7.86E-04 1.83E-03 1.80E-03 1.33E-03 1.31E-03 ene: -1.14E+00 -6.53E-01 -4.22E-01 -3.88E-01 -3.86E-01 -1.14E-01 -1.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1385E+00 -6.5335E-01 -4.2192E-01 -3.8783E-01 -3.8644E-01 -1.1384E-01 -1.1222E-01 vtorho : WARNING - For k-point number 1, and for spin polarization 1, the minimal occupation factor is 1.000. An adequate monitoring of convergence requires it to be at most 0.01d0. Action : increase slightly the number of bands. *********** Rhoij (atom 1, ispden=1) ********** 0.97165 0.00005 -0.00001 -0.11587 0.00005 1.04555 0.00002 -0.00032 -0.00001 0.00002 1.04512 -0.00016 -0.11587 -0.00032 -0.00016 0.63809 *********** Rhoij (atom 1, ispden=2) ********** 0.94253 0.00010 -0.00019 -0.11980 0.00010 0.45552 0.00003 -0.00005 -0.00019 0.00003 0.45336 -0.00003 -0.11980 -0.00005 -0.00003 0.63561 *********** Rhoij (atom 2, ispden=1) ********** 1.00221 -0.00050 0.00002 0.12730 -0.00050 1.07323 0.00014 0.00061 0.00002 0.00014 1.07332 -0.00023 0.12730 0.00061 -0.00023 0.63664 *********** Rhoij (atom 2, ispden=2) ********** 0.96828 -0.00044 -0.00029 0.13140 -0.00044 0.45856 0.00020 -0.00017 -0.00029 0.00020 0.46079 -0.00015 0.13140 -0.00017 -0.00015 0.63730 ,Min el dens= 4.6398E-08 el/bohr^3 at reduced coord. 0.6833 0.5000 0.5000 ,Max el dens= 9.7601E-01 el/bohr^3 at reduced coord. 0.1333 0.9833 0.9667 ,Min spin pol zeta= -4.9163E-01 at reduced coord. 0.6833 0.5000 0.5000 ,Max spin pol zeta= 9.4195E-01 at reduced coord. 0.6000 0.6000 0.5000 ETOT 5 -31.986464458471 5.806E-04 2.303E-03 3.015E-01 6.393E-02 5.444E-02 scprqt: = -9.7958576E-02 hartree Anderson (order 2) update: residual square of the potential : 0.107010233035440 mixing of old trial potentials : -3.807673214413946E-002 -2.699495721415878E-002 mkdenpos : WARNING - Density went < 0 at 132373 points and was set to 1.00E-14. Lowest was -0.11E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17853 0.00000 0.00000 0.00169 0.00000 -0.19603 0.00001 0.00000 0.00000 0.00001 -0.19605 0.00000 0.00169 0.00000 0.00000 -0.19538 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.17019 0.00000 0.00000 0.00144 0.00000 -0.19160 0.00000 0.00000 0.00000 0.00000 -0.19160 0.00000 0.00144 0.00000 0.00000 -0.19485 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17777 0.00001 0.00001 -0.00176 0.00001 -0.19499 0.00000 0.00000 0.00001 0.00000 -0.19497 0.00000 -0.00176 0.00000 0.00000 -0.19428 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16919 0.00000 0.00000 -0.00148 0.00000 -0.19039 -0.00001 0.00000 0.00000 -0.00001 -0.19040 0.00000 -0.00148 0.00000 0.00000 -0.19373 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.89E-06 4.13E-06 3.11E-06 1.53E-06 1.64E-06 3.51E-06 3.84E-06 ene: -1.18E+00 -7.18E-01 -4.56E-01 -4.53E-01 -4.53E-01 -1.97E-01 -1.96E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1827E+00 -7.1824E-01 -4.5592E-01 -4.5338E-01 -4.5320E-01 -1.9661E-01 -1.9635E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.57E-05 2.19E-06 7.05E-06 4.58E-06 3.97E-06 7.86E-06 7.30E-06 ene: -1.14E+00 -6.55E-01 -4.25E-01 -3.89E-01 -3.89E-01 -1.15E-01 -1.14E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1429E+00 -6.5513E-01 -4.2548E-01 -3.8922E-01 -3.8890E-01 -1.1485E-01 -1.1446E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99698 -0.00013 -0.00013 -0.12113 -0.00013 1.07297 0.00000 0.00008 -0.00013 0.00000 1.07331 0.00008 -0.12113 0.00008 0.00008 0.64241 *********** Rhoij (atom 1, ispden=2) ********** 0.96330 0.00000 -0.00016 -0.12679 0.00000 0.47384 -0.00009 -0.00002 -0.00016 -0.00009 0.47322 0.00003 -0.12679 -0.00002 0.00003 0.64249 *********** Rhoij (atom 2, ispden=1) ********** 0.99131 0.00019 0.00027 0.12132 0.00019 1.06685 0.00015 0.00011 0.00027 0.00015 1.06657 0.00005 0.12132 0.00011 0.00005 0.63091 *********** Rhoij (atom 2, ispden=2) ********** 0.95676 0.00017 0.00008 0.12718 0.00017 0.44790 0.00008 0.00002 0.00008 0.00008 0.44848 0.00001 0.12718 0.00002 0.00001 0.63091 ,Min el dens= 4.3799E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.5000 ,Max el dens= 9.7521E-01 el/bohr^3 at reduced coord. 0.8667 0.9833 0.9667 ,Min spin pol zeta= -4.7953E-01 at reduced coord. 0.6833 0.5000 0.5000 ,Max spin pol zeta= 9.3673E-01 at reduced coord. 0.6000 0.6000 0.5000 ETOT 6 -31.987773419725 -1.309E-03 1.569E-05 2.521E-01 1.361E-02 4.083E-02 scprqt: = -7.7848370E-02 hartree Anderson (order 2) update: residual square of the potential : 4.982566332023310E-002 mixing of old trial potentials : 0.365029488060676 -2.222535220779437E-002 mkdenpos : WARNING - Density went < 0 at 125850 points and was set to 1.00E-14. Lowest was -0.84E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17759 0.00000 0.00000 0.00171 0.00000 -0.19481 0.00000 0.00000 0.00000 0.00000 -0.19482 0.00000 0.00171 0.00000 0.00000 -0.19418 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16921 0.00000 0.00000 0.00145 0.00000 -0.19030 0.00000 0.00000 0.00000 0.00000 -0.19030 0.00000 0.00145 0.00000 0.00000 -0.19359 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17823 0.00000 0.00000 -0.00173 0.00000 -0.19556 0.00000 0.00000 0.00000 0.00000 -0.19555 0.00000 -0.00173 0.00000 0.00000 -0.19484 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16953 0.00000 0.00000 -0.00145 0.00000 -0.19090 0.00000 0.00000 0.00000 0.00000 -0.19091 0.00000 -0.00145 0.00000 0.00000 -0.19426 ITER STEP NUMBER 7 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.43E-05 6.51E-05 2.57E-05 8.78E-05 8.72E-05 5.71E-05 5.71E-05 ene: -1.18E+00 -7.16E-01 -4.53E-01 -4.51E-01 -4.51E-01 -1.94E-01 -1.94E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1797E+00 -7.1591E-01 -4.5343E-01 -4.5102E-01 -4.5090E-01 -1.9412E-01 -1.9396E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.64E-05 5.90E-05 2.61E-05 6.84E-05 6.81E-05 4.61E-05 4.65E-05 ene: -1.14E+00 -6.52E-01 -4.22E-01 -3.86E-01 -3.86E-01 -1.11E-01 -1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 14 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1388E+00 -6.5184E-01 -4.2248E-01 -3.8575E-01 -3.8554E-01 -1.1134E-01 -1.1109E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99339 -0.00010 -0.00001 -0.12208 -0.00010 1.06642 0.00015 0.00003 -0.00001 0.00015 1.06667 0.00006 -0.12208 0.00003 0.00006 0.63097 *********** Rhoij (atom 1, ispden=2) ********** 0.95905 0.00000 -0.00003 -0.12783 0.00000 0.44962 -0.00005 -0.00002 -0.00003 -0.00005 0.44920 0.00003 -0.12783 -0.00002 0.00003 0.63193 *********** Rhoij (atom 2, ispden=1) ********** 0.99103 0.00005 0.00009 0.11881 0.00005 1.06762 0.00010 0.00003 0.00009 0.00010 1.06746 0.00005 0.11881 0.00003 0.00005 0.64123 *********** Rhoij (atom 2, ispden=2) ********** 0.95565 0.00003 -0.00003 0.12464 0.00003 0.46847 0.00003 0.00000 -0.00003 0.00003 0.46883 -0.00001 0.12464 0.00000 -0.00001 0.64047 ,Min el dens= 4.9041E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.5000 ,Max el dens= 9.6735E-01 el/bohr^3 at reduced coord. 0.1333 0.0167 0.0333 ,Min spin pol zeta= -5.3664E-01 at reduced coord. 0.6833 0.5000 0.5000 ,Max spin pol zeta= 9.3690E-01 at reduced coord. 0.4000 0.5000 0.6000 ETOT 7 -31.989253437291 -1.480E-03 8.775E-05 5.593E-02 1.576E-03 3.925E-02 scprqt: = -7.8063525E-02 hartree Anderson (order 2) update: residual square of the potential : 2.045653362759309E-002 mixing of old trial potentials : 0.284526898566156 4.204048587030117E-002 mkdenpos : WARNING - Density went < 0 at 117648 points and was set to 1.00E-14. Lowest was -0.58E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17799 0.00000 0.00000 0.00171 0.00000 -0.19527 0.00000 0.00000 0.00000 0.00000 -0.19528 0.00000 0.00171 0.00000 0.00000 -0.19460 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16940 0.00000 0.00000 0.00144 0.00000 -0.19067 0.00000 0.00000 0.00000 0.00000 -0.19067 0.00000 0.00144 0.00000 0.00000 -0.19400 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17778 0.00000 0.00000 -0.00172 0.00000 -0.19500 0.00000 0.00000 0.00000 0.00000 -0.19499 0.00000 -0.00172 0.00000 0.00000 -0.19432 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16916 0.00000 0.00000 -0.00145 0.00000 -0.19035 0.00000 0.00000 0.00000 0.00000 -0.19035 0.00000 -0.00145 0.00000 0.00000 -0.19369 ITER STEP NUMBER 8 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.98E-05 3.00E-05 1.45E-05 2.98E-05 2.95E-05 4.04E-05 4.04E-05 ene: -1.18E+00 -7.16E-01 -4.53E-01 -4.51E-01 -4.51E-01 -1.94E-01 -1.94E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 14 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1793E+00 -7.1564E-01 -4.5311E-01 -4.5070E-01 -4.5064E-01 -1.9390E-01 -1.9381E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.23E-05 2.34E-05 1.51E-05 1.92E-05 1.90E-05 2.29E-05 2.26E-05 ene: -1.14E+00 -6.51E-01 -4.22E-01 -3.85E-01 -3.84E-01 -1.10E-01 -1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 16 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1375E+00 -6.5071E-01 -4.2174E-01 -3.8456E-01 -3.8444E-01 -1.1025E-01 -1.1011E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99107 -0.00008 -0.00002 -0.12033 -0.00008 1.06663 0.00009 0.00002 -0.00002 0.00009 1.06681 0.00004 -0.12033 0.00002 0.00004 0.63768 *********** Rhoij (atom 1, ispden=2) ********** 0.95665 0.00002 -0.00001 -0.12566 0.00002 0.46282 -0.00002 -0.00002 -0.00001 -0.00002 0.46251 0.00001 -0.12566 -0.00002 0.00001 0.63714 *********** Rhoij (atom 2, ispden=1) ********** 0.99345 0.00005 0.00007 0.12076 0.00005 1.06790 0.00008 0.00001 0.00007 0.00008 1.06779 0.00004 0.12076 0.00001 0.00004 0.63420 *********** Rhoij (atom 2, ispden=2) ********** 0.95766 0.00002 -0.00003 0.12638 0.00002 0.45535 0.00001 -0.00001 -0.00003 0.00001 0.45560 -0.00001 0.12638 -0.00001 -0.00001 0.63392 ,Min el dens= 4.7934E-08 el/bohr^3 at reduced coord. 0.3167 0.4833 0.4833 ,Max el dens= 9.6538E-01 el/bohr^3 at reduced coord. 0.8667 0.9667 0.9833 ,Min spin pol zeta= -5.2557E-01 at reduced coord. 0.3167 0.5000 0.5000 ,Max spin pol zeta= 9.3550E-01 at reduced coord. 0.6000 0.4000 0.5000 ETOT 8 -31.990688969967 -1.436E-03 4.041E-05 9.308E-03 3.591E-03 3.566E-02 scprqt: = -8.1205823E-02 hartree Anderson (order 2) update: residual square of the potential : 3.072077290750330E-003 mixing of old trial potentials : 7.149883606338656E-002 -0.202990798940999 mkdenpos : WARNING - Density went < 0 at 96939 points and was set to 1.00E-14. Lowest was -0.30E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17795 0.00000 0.00000 0.00171 0.00000 -0.19521 0.00000 0.00000 0.00000 0.00000 -0.19521 0.00000 0.00171 0.00000 0.00000 -0.19454 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16931 0.00000 0.00000 0.00144 0.00000 -0.19055 0.00000 0.00000 0.00000 0.00000 -0.19055 0.00000 0.00144 0.00000 0.00000 -0.19390 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17793 0.00000 0.00000 -0.00171 0.00000 -0.19517 0.00000 0.00000 0.00000 0.00000 -0.19517 0.00000 -0.00171 0.00000 0.00000 -0.19449 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16924 0.00000 0.00000 -0.00144 0.00000 -0.19048 0.00000 0.00000 0.00000 0.00000 -0.19048 0.00000 -0.00144 0.00000 0.00000 -0.19384 ITER STEP NUMBER 9 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 6.34E-07 1.43E-06 7.44E-07 1.44E-06 1.40E-06 1.30E-06 1.32E-06 ene: -1.18E+00 -7.16E-01 -4.54E-01 -4.51E-01 -4.51E-01 -1.94E-01 -1.94E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 16 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1799E+00 -7.1617E-01 -4.5359E-01 -4.5123E-01 -4.5121E-01 -1.9441E-01 -1.9439E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 5.74E-07 1.37E-06 1.05E-06 1.41E-06 1.47E-06 1.56E-06 1.59E-06 ene: -1.14E+00 -6.50E-01 -4.22E-01 -3.84E-01 -3.84E-01 -1.10E-01 -1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 18 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1372E+00 -6.5038E-01 -4.2175E-01 -3.8414E-01 -3.8411E-01 -1.0998E-01 -1.0994E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99310 -0.00004 -0.00001 -0.12076 -0.00004 1.06832 -0.00001 0.00001 -0.00001 -0.00001 1.06840 0.00002 -0.12076 0.00001 0.00002 0.63628 *********** Rhoij (atom 1, ispden=2) ********** 0.95782 0.00001 -0.00001 -0.12606 0.00001 0.45967 -0.00001 -0.00001 -0.00001 -0.00001 0.45954 0.00000 -0.12606 -0.00001 0.00000 0.63577 *********** Rhoij (atom 2, ispden=1) ********** 0.99216 0.00002 0.00004 0.12053 0.00002 1.06740 0.00003 0.00001 0.00004 0.00003 1.06734 0.00002 0.12053 0.00001 0.00002 0.63586 *********** Rhoij (atom 2, ispden=2) ********** 0.95641 0.00000 -0.00001 0.12585 0.00000 0.45772 0.00000 0.00000 -0.00001 0.00000 0.45785 -0.00001 0.12585 0.00000 -0.00001 0.63483 ,Min el dens= 4.4188E-08 el/bohr^3 at reduced coord. 0.6833 0.5167 0.5167 ,Max el dens= 9.6542E-01 el/bohr^3 at reduced coord. 0.8667 0.9667 0.9833 ,Min spin pol zeta= -5.9739E-01 at reduced coord. 0.6833 0.5000 0.5000 ,Max spin pol zeta= 9.4706E-01 at reduced coord. 0.6000 0.4000 0.5000 ETOT 9 -31.991812656373 -1.124E-03 1.592E-06 2.402E-03 1.816E-03 3.384E-02 scprqt: = -8.2794396E-02 hartree Anderson (order 2) update: residual square of the potential : 6.652969142252735E-004 mixing of old trial potentials : -0.540348840673709 -8.730808346541284E-002 mkdenpos : WARNING - Density went < 0 at 51466 points and was set to 1.00E-14. Lowest was -0.56E-05. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17790 0.00000 0.00000 0.00171 0.00000 -0.19513 0.00000 0.00000 0.00000 0.00000 -0.19513 0.00000 0.00171 0.00000 0.00000 -0.19445 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16919 0.00000 0.00000 0.00144 0.00000 -0.19042 0.00000 0.00000 0.00000 0.00000 -0.19042 0.00000 0.00144 0.00000 0.00000 -0.19378 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17801 0.00000 0.00000 -0.00171 0.00000 -0.19528 0.00000 0.00000 0.00000 0.00000 -0.19528 0.00000 -0.00171 0.00000 0.00000 -0.19460 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16930 0.00000 0.00000 -0.00144 0.00000 -0.19057 0.00000 0.00000 0.00000 0.00000 -0.19057 0.00000 -0.00144 0.00000 0.00000 -0.19392 ITER STEP NUMBER 10 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.69E-07 2.66E-07 1.13E-07 3.58E-07 3.72E-07 3.13E-07 3.26E-07 ene: -1.18E+00 -7.16E-01 -4.54E-01 -4.52E-01 -4.52E-01 -1.95E-01 -1.95E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 18 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1802E+00 -7.1645E-01 -4.5381E-01 -4.5156E-01 -4.5155E-01 -1.9467E-01 -1.9466E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.25E-07 3.28E-07 3.79E-07 5.90E-07 6.20E-07 7.13E-07 7.34E-07 ene: -1.14E+00 -6.50E-01 -4.22E-01 -3.84E-01 -3.84E-01 -1.10E-01 -1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 20 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1369E+00 -6.5000E-01 -4.2160E-01 -3.8376E-01 -3.8375E-01 -1.0966E-01 -1.0965E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99254 -0.00002 -0.00001 -0.12074 -0.00002 1.06779 0.00001 0.00001 -0.00001 0.00001 1.06781 0.00001 -0.12074 0.00001 0.00001 0.63529 *********** Rhoij (atom 1, ispden=2) ********** 0.95674 0.00001 0.00000 -0.12581 0.00001 0.45686 0.00000 0.00000 0.00000 0.00000 0.45684 0.00000 -0.12581 0.00000 0.00000 0.63425 *********** Rhoij (atom 2, ispden=1) ********** 0.99298 0.00001 0.00001 0.12061 0.00001 1.06853 0.00000 0.00000 0.00001 0.00000 1.06851 0.00001 0.12061 0.00000 0.00001 0.63693 *********** Rhoij (atom 2, ispden=2) ********** 0.95708 0.00000 0.00000 0.12568 0.00000 0.46015 -0.00001 0.00000 0.00000 -0.00001 0.46016 0.00000 0.12568 0.00000 0.00000 0.63566 ,Min el dens= 2.8755E-08 el/bohr^3 at reduced coord. 0.6833 0.5000 0.5000 ,Max el dens= 9.6538E-01 el/bohr^3 at reduced coord. 0.1333 0.0167 0.0333 ,Min spin pol zeta= -3.7102E-01 at reduced coord. 0.5000 0.7500 0.5833 ,Max spin pol zeta= 9.1581E-01 at reduced coord. 0.3667 0.4667 0.5000 ETOT 10 -31.992888575944 -1.076E-03 7.340E-07 2.187E-03 2.086E-03 3.176E-02 scprqt: = -1.0429600E-01 hartree Anderson (order 2) update: residual square of the potential : 4.339516228109334E-004 mixing of old trial potentials : 0.437761303459815 -7.272365034358283E-003 mkdenpos : WARNING - Density went < 0 at 65849 points and was set to 1.00E-14. Lowest was -0.95E-05. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17797 0.00000 0.00000 0.00171 0.00000 -0.19522 0.00000 0.00000 0.00000 0.00000 -0.19522 0.00000 0.00171 0.00000 0.00000 -0.19454 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16926 0.00000 0.00000 0.00144 0.00000 -0.19052 0.00000 0.00000 0.00000 0.00000 -0.19052 0.00000 0.00144 0.00000 0.00000 -0.19388 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17793 0.00000 0.00000 -0.00171 0.00000 -0.19517 0.00000 0.00000 0.00000 0.00000 -0.19517 0.00000 -0.00171 0.00000 0.00000 -0.19450 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16923 0.00000 0.00000 -0.00144 0.00000 -0.19047 0.00000 0.00000 0.00000 0.00000 -0.19047 0.00000 -0.00144 0.00000 0.00000 -0.19383 ITER STEP NUMBER 11 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.04E-07 6.94E-07 2.79E-07 7.60E-07 7.79E-07 6.68E-07 6.64E-07 ene: -1.18E+00 -7.16E-01 -4.54E-01 -4.51E-01 -4.51E-01 -1.95E-01 -1.95E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 20 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1801E+00 -7.1638E-01 -4.5376E-01 -4.5147E-01 -4.5147E-01 -1.9460E-01 -1.9459E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.12E-07 5.82E-07 2.90E-07 6.99E-07 6.95E-07 5.62E-07 5.54E-07 ene: -1.14E+00 -6.50E-01 -4.22E-01 -3.84E-01 -3.84E-01 -1.10E-01 -1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 22 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1370E+00 -6.5007E-01 -4.2162E-01 -3.8382E-01 -3.8381E-01 -1.0972E-01 -1.0971E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99248 -0.00001 -0.00001 -0.12049 -0.00001 1.06797 0.00001 0.00000 -0.00001 0.00001 1.06798 0.00001 -0.12049 0.00000 0.00001 0.63637 *********** Rhoij (atom 1, ispden=2) ********** 0.95669 0.00001 0.00000 -0.12559 0.00001 0.45912 0.00000 0.00000 0.00000 0.00000 0.45909 0.00000 -0.12559 0.00000 0.00000 0.63528 *********** Rhoij (atom 2, ispden=1) ********** 0.99292 0.00000 0.00001 0.12078 0.00000 1.06821 0.00000 0.00000 0.00001 0.00000 1.06820 0.00001 0.12078 0.00000 0.00001 0.63577 *********** Rhoij (atom 2, ispden=2) ********** 0.95704 0.00000 0.00000 0.12588 0.00000 0.45782 0.00000 0.00000 0.00000 0.00000 0.45785 0.00000 0.12588 0.00000 0.00000 0.63472 ,Min el dens= 3.2149E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.5000 ,Max el dens= 9.6451E-01 el/bohr^3 at reduced coord. 0.8667 0.9667 0.9833 ,Min spin pol zeta= -2.8920E-01 at reduced coord. 0.0000 0.7333 0.5833 ,Max spin pol zeta= 9.1362E-01 at reduced coord. 0.6333 0.5000 0.5333 ETOT 11 -31.992813079791 7.550E-05 7.795E-07 2.078E-04 5.231E-04 3.228E-02 scprqt: = -9.9874476E-02 hartree Anderson (order 2) update: residual square of the potential : 6.888957269715879E-005 mixing of old trial potentials : 0.223002216002683 -1.189695233273412E-002 mkdenpos : WARNING - Density went < 0 at 47006 points and was set to 1.00E-14. Lowest was -0.50E-05. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17796 0.00000 0.00000 0.00171 0.00000 -0.19520 0.00000 0.00000 0.00000 0.00000 -0.19521 0.00000 0.00171 0.00000 0.00000 -0.19453 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16925 0.00000 0.00000 0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 0.00144 0.00000 0.00000 -0.19386 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17796 0.00000 0.00000 -0.00171 0.00000 -0.19520 0.00000 0.00000 0.00000 0.00000 -0.19520 0.00000 -0.00171 0.00000 0.00000 -0.19452 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16925 0.00000 0.00000 -0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 -0.00144 0.00000 0.00000 -0.19385 ITER STEP NUMBER 12 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.51E-08 6.80E-08 3.80E-08 6.66E-08 6.67E-08 8.47E-08 8.59E-08 ene: -1.18E+00 -7.17E-01 -4.54E-01 -4.52E-01 -4.52E-01 -1.95E-01 -1.95E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 22 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1802E+00 -7.1650E-01 -4.5387E-01 -4.5158E-01 -4.5158E-01 -1.9470E-01 -1.9470E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.27E-08 5.73E-08 4.51E-08 6.51E-08 6.61E-08 5.78E-08 5.82E-08 ene: -1.14E+00 -6.50E-01 -4.22E-01 -3.84E-01 -3.84E-01 -1.10E-01 -1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 24 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1370E+00 -6.5008E-01 -4.2166E-01 -3.8382E-01 -3.8382E-01 -1.0973E-01 -1.0973E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99281 -0.00001 0.00000 -0.12067 -0.00001 1.06822 0.00000 0.00000 0.00000 0.00000 1.06823 0.00000 -0.12067 0.00000 0.00000 0.63611 *********** Rhoij (atom 1, ispden=2) ********** 0.95695 0.00000 0.00000 -0.12574 0.00000 0.45859 0.00000 0.00000 0.00000 0.00000 0.45857 0.00000 -0.12574 0.00000 0.00000 0.63500 *********** Rhoij (atom 2, ispden=1) ********** 0.99266 0.00000 0.00000 0.12066 0.00000 1.06811 0.00000 0.00000 0.00000 0.00000 1.06810 0.00000 0.12066 0.00000 0.00000 0.63609 *********** Rhoij (atom 2, ispden=2) ********** 0.95681 0.00000 0.00000 0.12571 0.00000 0.45837 0.00000 0.00000 0.00000 0.00000 0.45838 0.00000 0.12571 0.00000 0.00000 0.63490 ,Min el dens= 2.8993E-08 el/bohr^3 at reduced coord. 0.6833 0.5000 0.5000 ,Max el dens= 9.6457E-01 el/bohr^3 at reduced coord. 0.8667 0.9667 0.9833 ,Min spin pol zeta= -3.6896E-01 at reduced coord. 0.5000 0.7500 0.5833 ,Max spin pol zeta= 9.1513E-01 at reduced coord. 0.6333 0.5000 0.5333 ETOT 12 -31.992887332101 -7.425E-05 8.594E-08 2.418E-05 2.866E-04 3.199E-02 scprqt: = -1.0470389E-01 hartree Anderson (order 2) update: residual square of the potential : 7.572890002956977E-006 mixing of old trial potentials : -3.364351278860658E-002 5.214126499469451E-002 mkdenpos : WARNING - Density went < 0 at 29285 points and was set to 1.00E-14. Lowest was -0.29E-05. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17796 0.00000 0.00000 0.00171 0.00000 -0.19520 0.00000 0.00000 0.00000 0.00000 -0.19520 0.00000 0.00171 0.00000 0.00000 -0.19452 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16925 0.00000 0.00000 0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 0.00144 0.00000 0.00000 -0.19385 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17796 0.00000 0.00000 -0.00171 0.00000 -0.19521 0.00000 0.00000 0.00000 0.00000 -0.19521 0.00000 -0.00171 0.00000 0.00000 -0.19453 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16925 0.00000 0.00000 -0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 -0.00144 0.00000 0.00000 -0.19386 ITER STEP NUMBER 13 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 6.49E-11 5.51E-11 1.94E-10 6.36E-11 5.52E-11 3.96E-10 3.48E-10 ene: -1.18E+00 -7.17E-01 -4.54E-01 -4.52E-01 -4.52E-01 -1.95E-01 -1.95E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 24 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1803E+00 -7.1653E-01 -4.5390E-01 -4.5162E-01 -4.5162E-01 -1.9473E-01 -1.9473E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.05E-10 2.56E-10 2.25E-09 5.19E-10 5.76E-10 2.78E-09 2.81E-09 ene: -1.14E+00 -6.50E-01 -4.22E-01 -3.84E-01 -3.84E-01 -1.10E-01 -1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 26 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1370E+00 -6.5008E-01 -4.2167E-01 -3.8381E-01 -3.8381E-01 -1.0973E-01 -1.0973E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99273 0.00000 0.00000 -0.12067 0.00000 1.06816 0.00000 0.00000 0.00000 0.00000 1.06816 0.00000 -0.12067 0.00000 0.00000 0.63609 *********** Rhoij (atom 1, ispden=2) ********** 0.95685 0.00000 0.00000 -0.12571 0.00000 0.45845 0.00000 0.00000 0.00000 0.00000 0.45844 0.00000 -0.12571 0.00000 0.00000 0.63492 *********** Rhoij (atom 2, ispden=1) ********** 0.99275 0.00000 0.00000 0.12067 0.00000 1.06819 0.00000 0.00000 0.00000 0.00000 1.06818 0.00000 0.12067 0.00000 0.00000 0.63613 *********** Rhoij (atom 2, ispden=2) ********** 0.95686 0.00000 0.00000 0.12571 0.00000 0.45847 0.00000 0.00000 0.00000 0.00000 0.45847 0.00000 0.12571 0.00000 0.00000 0.63493 ,Min el dens= 2.9172E-08 el/bohr^3 at reduced coord. 0.6833 0.5000 0.5000 ,Max el dens= 9.6447E-01 el/bohr^3 at reduced coord. 0.1333 0.0167 0.0333 ,Min spin pol zeta= -4.0932E-01 at reduced coord. 0.5000 0.7500 0.5833 ,Max spin pol zeta= 9.1429E-01 at reduced coord. 0.3667 0.4667 0.5000 ETOT 13 -31.992901385535 -1.405E-05 2.810E-09 4.234E-06 8.952E-05 3.191E-02 scprqt: = -1.0649192E-01 hartree Anderson (order 2) update: residual square of the potential : 1.823450101202117E-006 mixing of old trial potentials : 2.648751843430570E-002 -5.601635510371403E-002 mkdenpos : WARNING - Density went < 0 at 18237 points and was set to 1.00E-14. Lowest was -0.16E-05. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17796 0.00000 0.00000 0.00171 0.00000 -0.19521 0.00000 0.00000 0.00000 0.00000 -0.19521 0.00000 0.00171 0.00000 0.00000 -0.19453 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16925 0.00000 0.00000 0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 0.00144 0.00000 0.00000 -0.19386 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17796 0.00000 0.00000 -0.00171 0.00000 -0.19521 0.00000 0.00000 0.00000 0.00000 -0.19521 0.00000 -0.00171 0.00000 0.00000 -0.19453 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16925 0.00000 0.00000 -0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 -0.00144 0.00000 0.00000 -0.19385 ITER STEP NUMBER 14 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 6.40E-10 1.07E-09 5.03E-10 1.41E-09 1.47E-09 1.19E-09 1.22E-09 ene: -1.18E+00 -7.17E-01 -4.54E-01 -4.52E-01 -4.52E-01 -1.95E-01 -1.95E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 26 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1803E+00 -7.1657E-01 -4.5393E-01 -4.5165E-01 -4.5165E-01 -1.9476E-01 -1.9476E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.95E-10 8.04E-10 8.36E-10 9.83E-10 9.58E-10 1.40E-09 1.50E-09 ene: -1.14E+00 -6.50E-01 -4.22E-01 -3.84E-01 -3.84E-01 -1.10E-01 -1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 28 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1370E+00 -6.5009E-01 -4.2168E-01 -3.8382E-01 -3.8382E-01 -1.0975E-01 -1.0975E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99275 0.00000 0.00000 -0.12067 0.00000 1.06819 0.00000 0.00000 0.00000 0.00000 1.06819 0.00000 -0.12067 0.00000 0.00000 0.63614 *********** Rhoij (atom 1, ispden=2) ********** 0.95686 0.00000 0.00000 -0.12569 0.00000 0.45853 0.00000 0.00000 0.00000 0.00000 0.45853 0.00000 -0.12569 0.00000 0.00000 0.63494 *********** Rhoij (atom 2, ispden=1) ********** 0.99276 0.00000 0.00000 0.12068 0.00000 1.06819 0.00000 0.00000 0.00000 0.00000 1.06819 0.00000 0.12068 0.00000 0.00000 0.63609 *********** Rhoij (atom 2, ispden=2) ********** 0.95686 0.00000 0.00000 0.12571 0.00000 0.45839 0.00000 0.00000 0.00000 0.00000 0.45839 0.00000 0.12571 0.00000 0.00000 0.63488 ,Min el dens= 2.9310E-08 el/bohr^3 at reduced coord. 0.6833 0.5000 0.5000 ,Max el dens= 9.6449E-01 el/bohr^3 at reduced coord. 0.8667 0.9667 0.9833 ,Min spin pol zeta= -4.3763E-01 at reduced coord. 0.5000 0.7500 0.5833 ,Max spin pol zeta= 9.1395E-01 at reduced coord. 0.6333 0.5000 0.5333 ETOT 14 -31.992906096936 -4.711E-06 1.501E-09 2.493E-06 6.613E-05 3.184E-02 scprqt: = -1.0727220E-01 hartree Anderson (order 2) update: residual square of the potential : 7.947154831398788E-007 mixing of old trial potentials : 0.264952475627326 -0.207590496830324 mkdenpos : WARNING - Density went < 0 at 7986 points and was set to 1.00E-14. Lowest was -0.74E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17796 0.00000 0.00000 0.00171 0.00000 -0.19521 0.00000 0.00000 0.00000 0.00000 -0.19521 0.00000 0.00171 0.00000 0.00000 -0.19453 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16925 0.00000 0.00000 0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 0.00144 0.00000 0.00000 -0.19386 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17796 0.00000 0.00000 -0.00171 0.00000 -0.19521 0.00000 0.00000 0.00000 0.00000 -0.19521 0.00000 -0.00171 0.00000 0.00000 -0.19453 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16925 0.00000 0.00000 -0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 -0.00144 0.00000 0.00000 -0.19386 ITER STEP NUMBER 15 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 9.51E-10 1.50E-09 8.14E-10 1.67E-09 1.66E-09 1.75E-09 1.73E-09 ene: -1.18E+00 -7.17E-01 -4.54E-01 -4.52E-01 -4.52E-01 -1.95E-01 -1.95E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 28 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1803E+00 -7.1659E-01 -4.5395E-01 -4.5167E-01 -4.5167E-01 -1.9478E-01 -1.9478E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 6.80E-10 1.41E-09 9.65E-10 1.54E-09 1.55E-09 1.33E-09 1.37E-09 ene: -1.14E+00 -6.50E-01 -4.22E-01 -3.84E-01 -3.84E-01 -1.10E-01 -1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 30 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1370E+00 -6.5009E-01 -4.2169E-01 -3.8382E-01 -3.8382E-01 -1.0975E-01 -1.0975E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99276 0.00000 0.00000 -0.12069 0.00000 1.06820 0.00000 0.00000 0.00000 0.00000 1.06820 0.00000 -0.12069 0.00000 0.00000 0.63610 *********** Rhoij (atom 1, ispden=2) ********** 0.95686 0.00000 0.00000 -0.12570 0.00000 0.45843 0.00000 0.00000 0.00000 0.00000 0.45843 0.00000 -0.12570 0.00000 0.00000 0.63489 *********** Rhoij (atom 2, ispden=1) ********** 0.99275 0.00000 0.00000 0.12068 0.00000 1.06819 0.00000 0.00000 0.00000 0.00000 1.06819 0.00000 0.12068 0.00000 0.00000 0.63614 *********** Rhoij (atom 2, ispden=2) ********** 0.95685 0.00000 0.00000 0.12569 0.00000 0.45849 0.00000 0.00000 0.00000 0.00000 0.45849 0.00000 0.12569 0.00000 0.00000 0.63491 ,Min el dens= 2.9693E-08 el/bohr^3 at reduced coord. 0.6833 0.5000 0.5000 ,Max el dens= 9.6447E-01 el/bohr^3 at reduced coord. 0.1333 0.0167 0.0333 ,Min spin pol zeta= -4.5415E-01 at reduced coord. 0.5000 0.7500 0.5833 ,Max spin pol zeta= 9.1361E-01 at reduced coord. 0.3667 0.4667 0.5000 ETOT 15 -31.992907803019 -1.706E-06 1.749E-09 5.073E-07 3.325E-05 3.181E-02 scprqt: = -1.0770149E-01 hartree Anderson (order 2) update: residual square of the potential : 1.948261298279454E-007 mixing of old trial potentials : 0.356144490108808 -0.279790296103572 mkdenpos : WARNING - Density went < 0 at 1359 points and was set to 1.00E-14. Lowest was -0.27E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17796 0.00000 0.00000 0.00171 0.00000 -0.19521 0.00000 0.00000 0.00000 0.00000 -0.19521 0.00000 0.00171 0.00000 0.00000 -0.19453 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16925 0.00000 0.00000 0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 0.00144 0.00000 0.00000 -0.19386 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17796 0.00000 0.00000 -0.00171 0.00000 -0.19521 0.00000 0.00000 0.00000 0.00000 -0.19521 0.00000 -0.00171 0.00000 0.00000 -0.19453 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16925 0.00000 0.00000 -0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 -0.00144 0.00000 0.00000 -0.19386 ITER STEP NUMBER 16 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 16 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 9.45E-11 1.69E-10 8.87E-11 2.29E-10 2.32E-10 1.91E-10 1.92E-10 ene: -1.18E+00 -7.17E-01 -4.54E-01 -4.52E-01 -4.52E-01 -1.95E-01 -1.95E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 30 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1803E+00 -7.1659E-01 -4.5396E-01 -4.5168E-01 -4.5168E-01 -1.9478E-01 -1.9478E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 5.70E-11 1.14E-10 1.34E-10 1.31E-10 1.30E-10 1.53E-10 1.71E-10 ene: -1.14E+00 -6.50E-01 -4.22E-01 -3.84E-01 -3.84E-01 -1.10E-01 -1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 32 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1370E+00 -6.5009E-01 -4.2169E-01 -3.8382E-01 -3.8382E-01 -1.0975E-01 -1.0975E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99275 0.00000 0.00000 -0.12068 0.00000 1.06819 0.00000 0.00000 0.00000 0.00000 1.06819 0.00000 -0.12068 0.00000 0.00000 0.63612 *********** Rhoij (atom 1, ispden=2) ********** 0.95685 0.00000 0.00000 -0.12569 0.00000 0.45845 0.00000 0.00000 0.00000 0.00000 0.45845 0.00000 -0.12569 0.00000 0.00000 0.63489 *********** Rhoij (atom 2, ispden=1) ********** 0.99276 0.00000 0.00000 0.12068 0.00000 1.06821 0.00000 0.00000 0.00000 0.00000 1.06821 0.00000 0.12068 0.00000 0.00000 0.63613 *********** Rhoij (atom 2, ispden=2) ********** 0.95686 0.00000 0.00000 0.12569 0.00000 0.45846 0.00000 0.00000 0.00000 0.00000 0.45846 0.00000 0.12569 0.00000 0.00000 0.63490 ,Min el dens= 3.0032E-08 el/bohr^3 at reduced coord. 0.6833 0.5000 0.5000 ,Max el dens= 9.6448E-01 el/bohr^3 at reduced coord. 0.1333 0.0167 0.0333 ,Min spin pol zeta= -4.6415E-01 at reduced coord. 0.5000 0.7500 0.5833 ,Max spin pol zeta= 9.1344E-01 at reduced coord. 0.5500 0.4667 0.4500 ETOT 16 -31.992908278616 -4.756E-07 2.325E-10 1.103E-07 1.832E-05 3.179E-02 scprqt: = -1.0797010E-01 hartree At SCF step 16, forces are converged : for the second time, max diff in force= 1.832E-05 < toldff= 5.000E-05 **** In forstrnps for isppol= 1 **** In forstrnps for isppol= 2 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.77581309E-04 sigma(3 2)= -3.00639695E-12 sigma(2 2)= 4.52913636E-04 sigma(3 1)= 1.54467850E-10 sigma(3 3)= 4.52913639E-04 sigma(2 1)= 5.76338968E-11 Anderson (order 2) update: residual square of the potential : 2.071653211183088E-008 mixing of old trial potentials : -0.112796472596897 5.523472814988774E-002 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be equal... Compensation charge over spherical meshes = 0.281017902380074 Compensation charge over fine fft grid = 0.281035794004702 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Density component 1 1.17796 0.00000 0.00000 0.00171 0.00000 -0.19521 0.00000 0.00000 0.00000 0.00000 -0.19521 0.00000 0.00171 0.00000 0.00000 -0.19453 Atom # 1 - Density component 2 1.16925 0.00000 0.00000 0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 0.00144 0.00000 0.00000 -0.19386 Atom # 2 - Density component 1 1.17796 0.00000 0.00000 -0.00171 0.00000 -0.19521 0.00000 0.00000 0.00000 0.00000 -0.19521 0.00000 -0.00171 0.00000 0.00000 -0.19453 Atom # 2 - Density component 2 1.16925 0.00000 0.00000 -0.00144 0.00000 -0.19050 0.00000 0.00000 0.00000 0.00000 -0.19050 0.00000 -0.00144 0.00000 0.00000 -0.19386 NON-SYMMETRIZED (augmentation) waves occupancies Rhoij: Atom # 1 - Density component 1 0.99275 0.00000 0.00000 -0.12068 0.00000 1.06819 0.00000 0.00000 0.00000 0.00000 1.06819 0.00000 -0.12068 0.00000 0.00000 0.63612 Atom # 1 - Density component 2 0.95685 0.00000 0.00000 -0.12569 0.00000 0.45845 0.00000 0.00000 0.00000 0.00000 0.45845 0.00000 -0.12569 0.00000 0.00000 0.63489 Atom # 2 - Density component 1 0.99276 0.00000 0.00000 0.12068 0.00000 1.06821 0.00000 0.00000 0.00000 0.00000 1.06821 0.00000 0.12068 0.00000 0.00000 0.63613 Atom # 2 - Density component 2 0.95686 0.00000 0.00000 0.12569 0.00000 0.45846 0.00000 0.00000 0.00000 0.00000 0.45846 0.00000 0.12569 0.00000 0.00000 0.63490 SYMMETRIZED (augmentation) waves occupancies Rhoij: Atom # 1 - Density component 1 0.99275 0.00000 0.00000 -0.12068 0.00000 1.06819 0.00000 0.00000 0.00000 0.00000 1.06819 0.00000 -0.12068 0.00000 0.00000 0.63612 Atom # 1 - Density component 2 0.95685 0.00000 0.00000 -0.12569 0.00000 0.45845 0.00000 0.00000 0.00000 0.00000 0.45845 0.00000 -0.12569 0.00000 0.00000 0.63490 Atom # 2 - Density component 1 0.99276 0.00000 0.00000 0.12068 0.00000 1.06820 0.00000 0.00000 0.00000 0.00000 1.06820 0.00000 0.12068 0.00000 0.00000 0.63613 Atom # 2 - Density component 2 0.95685 0.00000 0.00000 0.12569 0.00000 0.45846 0.00000 0.00000 0.00000 0.00000 0.45846 0.00000 0.12569 0.00000 0.00000 0.63490 Cartesian coordinates (bohr) -1.13383567499615E+00 0.00000000000000E+00 0.00000000000000E+00 1.13383567499615E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 3.17877E-02 1.83526E-02 (free atoms) -3.17877098966771E-02 1.12962232703678E-07 1.66750431414555E-07 3.17877098966771E-02 -1.12962232703678E-07 -1.66750431414555E-07 fconv : at Broyd/MD step 0, gradients have not converged yet. max grad (force/stress) = 3.1788E-02 > tolmxf= 5.0000E-04 ha/bohr (free atoms) BROYDEN STEP NUMBER 1 ------------------------------------------------------ Cartesian coordinates (bohr) -1.16562338489283E+00 1.12962232703678E-07 1.66750431414555E-07 1.16562338489283E+00 -1.12962232703678E-07 -1.66750431414555E-07 Cartesian forces (hart/bohr); max,rms= 3.17877E-02 1.83526E-02 (free atoms) -3.17877098966771E-02 1.12962232703678E-07 1.66750431414555E-07 3.17877098966771E-02 -1.12962232703678E-07 -1.66750431414555E-07 iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 60 ecut(hartree)= 40.000 => boxcut(ratio)= 2.10744 ewald : nr and ng are 3 and 15 mkdenpos : WARNING - Density went < 0 at 786 points and was set to 1.00E-14. Lowest was -0.19E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17831 0.00000 0.00000 0.00145 0.00000 -0.19566 0.00000 0.00000 0.00000 0.00000 -0.19566 0.00000 0.00145 0.00000 0.00000 -0.19468 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16967 0.00000 0.00000 0.00114 0.00000 -0.19107 0.00000 0.00000 0.00000 0.00000 -0.19107 0.00000 0.00114 0.00000 0.00000 -0.19399 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17831 0.00000 0.00000 -0.00145 0.00000 -0.19566 0.00000 0.00000 0.00000 0.00000 -0.19566 0.00000 -0.00145 0.00000 0.00000 -0.19468 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16967 0.00000 0.00000 -0.00114 0.00000 -0.19107 0.00000 0.00000 0.00000 0.00000 -0.19107 0.00000 -0.00114 0.00000 0.00000 -0.19399 ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.38E-03 1.94E-05 1.71E-03 2.25E-05 2.25E-05 8.50E-06 8.50E-06 ene: -1.14E+00 -7.32E-01 -4.50E-01 -4.39E-01 -4.39E-01 -2.08E-01 -2.08E-01 res: 2.38E-06 5.79E-08 5.02E-07 1.17E-08 1.17E-08 2.96E-09 2.96E-09 ene: -1.14E+00 -7.32E-01 -4.50E-01 -4.39E-01 -4.39E-01 -2.08E-01 -2.08E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 32 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1408E+00 -7.3204E-01 -4.4973E-01 -4.3915E-01 -4.3915E-01 -2.0771E-01 -2.0771E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.24E-03 1.60E-05 1.66E-03 2.15E-05 2.15E-05 7.06E-06 7.06E-06 ene: -1.09E+00 -6.65E-01 -4.18E-01 -3.71E-01 -3.71E-01 -1.23E-01 -1.23E-01 res: 1.93E-06 5.36E-08 1.85E-07 1.56E-08 1.56E-08 1.04E-08 1.04E-08 ene: -1.09E+00 -6.65E-01 -4.18E-01 -3.71E-01 -3.71E-01 -1.23E-01 -1.23E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 34 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -1.0937E+00 -6.6535E-01 -4.1789E-01 -3.7057E-01 -3.7057E-01 -1.2292E-01 -1.2292E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99981 0.00000 0.00000 -0.12589 0.00000 1.06882 0.00000 0.00000 0.00000 0.00000 1.06882 0.00000 -0.12589 0.00000 0.00000 0.62064 *********** Rhoij (atom 1, ispden=2) ********** 0.96455 0.00000 0.00000 -0.13227 0.00000 0.45756 0.00000 0.00000 0.00000 0.00000 0.45756 0.00000 -0.13227 0.00000 0.00000 0.61905 *********** Rhoij (atom 2, ispden=1) ********** 0.99981 0.00000 0.00000 0.12590 0.00000 1.06882 0.00000 0.00000 0.00000 0.00000 1.06882 0.00000 0.12590 0.00000 0.00000 0.62063 *********** Rhoij (atom 2, ispden=2) ********** 0.96455 0.00000 0.00000 0.13227 0.00000 0.45753 0.00000 0.00000 0.00000 0.00000 0.45753 0.00000 0.13227 0.00000 0.00000 0.61904 ,Min el dens= 4.3905E-08 el/bohr^3 at reduced coord. 0.3167 0.5167 0.5000 ,Max el dens= 9.6732E-01 el/bohr^3 at reduced coord. 0.8667 0.0333 0.0333 ,Min spin pol zeta= -4.6881E-01 at reduced coord. 0.5000 0.7500 0.5833 ,Max spin pol zeta= 9.0131E-01 at reduced coord. 0.6333 0.5000 0.5333 ETOT 1 -31.996083794297 -3.200E+01 2.376E-06 1.938E+00 4.732E-02 7.911E-02 scprqt: = -1.0830107E-01 hartree Simple mixing update: residual square of the potential : 0.334145403964039 mkdenpos : WARNING - Density went < 0 at 4019 points and was set to 1.00E-14. Lowest was -0.55E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17792 0.00000 0.00000 0.00166 0.00000 -0.19532 0.00000 0.00000 0.00000 0.00000 -0.19532 0.00000 0.00166 0.00000 0.00000 -0.19456 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16922 0.00000 0.00000 0.00136 0.00000 -0.19068 0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00136 0.00000 0.00000 -0.19391 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17793 0.00000 0.00000 -0.00166 0.00000 -0.19533 0.00000 0.00000 0.00000 0.00000 -0.19533 0.00000 -0.00166 0.00000 0.00000 -0.19456 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16922 0.00000 0.00000 -0.00136 0.00000 -0.19068 0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 -0.00136 0.00000 0.00000 -0.19391 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.36E-04 1.66E-06 1.53E-04 8.84E-07 8.84E-07 1.58E-07 1.58E-07 ene: -1.15E+00 -7.26E-01 -4.48E-01 -4.40E-01 -4.40E-01 -2.05E-01 -2.05E-01 res: 1.87E-07 5.44E-11 5.77E-09 2.12E-10 2.12E-10 4.01E-10 4.01E-10 ene: -1.15E+00 -7.26E-01 -4.48E-01 -4.40E-01 -4.40E-01 -2.05E-01 -2.05E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 34 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1530E+00 -7.2608E-01 -4.4785E-01 -4.4033E-01 -4.4033E-01 -2.0463E-01 -2.0463E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.57E-04 1.56E-06 1.64E-04 9.84E-07 9.84E-07 1.99E-07 1.99E-07 ene: -1.11E+00 -6.59E-01 -4.16E-01 -3.72E-01 -3.72E-01 -1.20E-01 -1.20E-01 res: 1.83E-07 5.72E-11 8.90E-09 2.05E-10 2.05E-10 2.60E-10 2.61E-10 ene: -1.11E+00 -6.59E-01 -4.16E-01 -3.72E-01 -3.72E-01 -1.20E-01 -1.20E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 36 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1079E+00 -6.5942E-01 -4.1624E-01 -3.7235E-01 -3.7235E-01 -1.2001E-01 -1.2001E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99883 0.00000 0.00000 -0.11931 0.00000 1.06594 0.00000 0.00000 0.00000 0.00000 1.06594 0.00000 -0.11931 0.00000 0.00000 0.61672 *********** Rhoij (atom 1, ispden=2) ********** 0.96323 0.00000 0.00000 -0.12528 0.00000 0.45529 0.00000 0.00000 0.00000 0.00000 0.45529 0.00000 -0.12528 0.00000 0.00000 0.61503 *********** Rhoij (atom 2, ispden=1) ********** 0.99884 0.00000 0.00000 0.11931 0.00000 1.06595 0.00000 0.00000 0.00000 0.00000 1.06595 0.00000 0.11931 0.00000 0.00000 0.61674 *********** Rhoij (atom 2, ispden=2) ********** 0.96324 0.00000 0.00000 0.12528 0.00000 0.45533 0.00000 0.00000 0.00000 0.00000 0.45533 0.00000 0.12528 0.00000 0.00000 0.61505 ,Min el dens= 5.1935E-08 el/bohr^3 at reduced coord. 0.3167 0.5167 0.5000 ,Max el dens= 9.6064E-01 el/bohr^3 at reduced coord. 0.1333 0.9667 0.9667 ,Min spin pol zeta= -4.5386E-01 at reduced coord. 0.5000 0.7500 0.5833 ,Max spin pol zeta= 9.0015E-01 at reduced coord. 0.3667 0.4667 0.5000 ETOT 2 -31.993300224259 2.784E-03 1.866E-07 1.058E-01 8.140E-02 2.292E-03 scprqt: = -1.0779197E-01 hartree Anderson update: residual square of the potential: 1.891145510279597E-002 mixing of old trial potential : -0.207694207195729 predicted best residual square on the line: 9.304049776530789E-003 mkdenpos : WARNING - Density went < 0 at 5938 points and was set to 1.00E-14. Lowest was -0.58E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17791 0.00000 0.00000 0.00163 0.00000 -0.19543 0.00000 0.00000 0.00000 0.00000 -0.19543 0.00000 0.00163 0.00000 0.00000 -0.19474 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16917 0.00000 0.00000 0.00135 0.00000 -0.19077 0.00000 0.00000 0.00000 0.00000 -0.19077 0.00000 0.00135 0.00000 0.00000 -0.19411 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17791 0.00000 0.00000 -0.00163 0.00000 -0.19543 0.00000 0.00000 0.00000 0.00000 -0.19543 0.00000 -0.00163 0.00000 0.00000 -0.19474 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16917 0.00000 0.00000 -0.00135 0.00000 -0.19077 0.00000 0.00000 0.00000 0.00000 -0.19077 0.00000 -0.00135 0.00000 0.00000 -0.19410 ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.00E-06 1.98E-08 1.04E-06 3.27E-09 3.27E-09 2.18E-09 2.17E-09 ene: -1.15E+00 -7.27E-01 -4.50E-01 -4.41E-01 -4.41E-01 -2.05E-01 -2.05E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 36 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1550E+00 -7.2692E-01 -4.4985E-01 -4.4096E-01 -4.4096E-01 -2.0503E-01 -2.0503E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.50E-06 1.20E-08 1.82E-06 3.38E-09 3.38E-09 1.10E-09 1.10E-09 ene: -1.11E+00 -6.60E-01 -4.19E-01 -3.73E-01 -3.73E-01 -1.20E-01 -1.20E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 38 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1105E+00 -6.6034E-01 -4.1854E-01 -3.7303E-01 -3.7303E-01 -1.2037E-01 -1.2037E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99886 0.00000 0.00000 -0.11968 0.00000 1.06604 0.00000 0.00000 0.00000 0.00000 1.06604 0.00000 -0.11968 0.00000 0.00000 0.61697 *********** Rhoij (atom 1, ispden=2) ********** 0.96313 0.00000 0.00000 -0.12550 0.00000 0.45535 0.00000 0.00000 0.00000 0.00000 0.45535 0.00000 -0.12550 0.00000 0.00000 0.61528 *********** Rhoij (atom 2, ispden=1) ********** 0.99887 0.00000 0.00000 0.11969 0.00000 1.06603 0.00000 0.00000 0.00000 0.00000 1.06603 0.00000 0.11969 0.00000 0.00000 0.61692 *********** Rhoij (atom 2, ispden=2) ********** 0.96313 0.00000 0.00000 0.12551 0.00000 0.45525 0.00000 0.00000 0.00000 0.00000 0.45525 0.00000 0.12551 0.00000 0.00000 0.61524 ,Min el dens= 5.1035E-08 el/bohr^3 at reduced coord. 0.6833 0.5000 0.4833 ,Max el dens= 9.6060E-01 el/bohr^3 at reduced coord. 0.8667 0.0333 0.0333 ,Min spin pol zeta= -4.5567E-01 at reduced coord. 0.5000 0.7500 0.5833 ,Max spin pol zeta= 9.0103E-01 at reduced coord. 0.6333 0.4667 0.5000 ETOT 3 -31.993199407288 1.008E-04 3.499E-06 1.919E-03 1.515E-02 1.744E-02 scprqt: = -1.0768943E-01 hartree Anderson (order 2) update: residual square of the potential : 3.550517872187315E-004 mixing of old trial potentials : -0.139015313306535 -2.768530495565483E-003 mkdenpos : WARNING - Density went < 0 at 3459 points and was set to 1.00E-14. Lowest was -0.38E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17789 0.00000 0.00000 0.00163 0.00000 -0.19543 0.00000 0.00000 0.00000 0.00000 -0.19543 0.00000 0.00163 0.00000 0.00000 -0.19475 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16914 0.00000 0.00000 0.00135 0.00000 -0.19076 0.00000 0.00000 0.00000 0.00000 -0.19076 0.00000 0.00135 0.00000 0.00000 -0.19411 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17790 0.00000 0.00000 -0.00163 0.00000 -0.19543 0.00000 0.00000 0.00000 0.00000 -0.19543 0.00000 -0.00163 0.00000 0.00000 -0.19475 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16915 0.00000 0.00000 -0.00135 0.00000 -0.19077 0.00000 0.00000 0.00000 0.00000 -0.19077 0.00000 -0.00135 0.00000 0.00000 -0.19412 ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 7.94E-09 5.02E-09 3.74E-09 3.57E-09 3.57E-09 3.01E-09 3.01E-09 ene: -1.16E+00 -7.27E-01 -4.50E-01 -4.41E-01 -4.41E-01 -2.05E-01 -2.05E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 38 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1551E+00 -7.2697E-01 -4.5005E-01 -4.4095E-01 -4.4095E-01 -2.0501E-01 -2.0501E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 7.07E-08 5.41E-09 1.88E-08 2.64E-09 2.64E-09 2.41E-09 2.41E-09 ene: -1.11E+00 -6.60E-01 -4.19E-01 -3.73E-01 -3.73E-01 -1.20E-01 -1.20E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 40 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1106E+00 -6.6039E-01 -4.1881E-01 -3.7300E-01 -3.7300E-01 -1.2031E-01 -1.2031E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99855 0.00000 0.00000 -0.11964 0.00000 1.06594 0.00000 0.00000 0.00000 0.00000 1.06594 0.00000 -0.11964 0.00000 0.00000 0.61706 *********** Rhoij (atom 1, ispden=2) ********** 0.96270 0.00000 0.00000 -0.12541 0.00000 0.45515 0.00000 0.00000 0.00000 0.00000 0.45515 0.00000 -0.12541 0.00000 0.00000 0.61544 *********** Rhoij (atom 2, ispden=1) ********** 0.99854 0.00000 0.00000 0.11962 0.00000 1.06594 0.00000 0.00000 0.00000 0.00000 1.06594 0.00000 0.11962 0.00000 0.00000 0.61713 *********** Rhoij (atom 2, ispden=2) ********** 0.96269 0.00000 0.00000 0.12539 0.00000 0.45532 0.00000 0.00000 0.00000 0.00000 0.45532 0.00000 0.12539 0.00000 0.00000 0.61550 ,Min el dens= 5.1552E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.4833 ,Max el dens= 9.6040E-01 el/bohr^3 at reduced coord. 0.1333 0.9667 0.9667 ,Min spin pol zeta= -4.5832E-01 at reduced coord. 0.5000 0.7500 0.5833 ,Max spin pol zeta= 9.0071E-01 at reduced coord. 0.3667 0.4667 0.5000 ETOT 4 -31.993198624846 7.824E-07 7.070E-08 3.609E-05 2.242E-03 1.968E-02 scprqt: = -1.0806247E-01 hartree Anderson (order 2) update: residual square of the potential : 9.061287715202578E-006 mixing of old trial potentials : -3.521459651893408E-002 1.004876188358744E-002 mkdenpos : WARNING - Density went < 0 at 2087 points and was set to 1.00E-14. Lowest was -0.28E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17791 0.00000 0.00000 0.00163 0.00000 -0.19544 0.00000 0.00000 0.00000 0.00000 -0.19544 0.00000 0.00163 0.00000 0.00000 -0.19476 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16915 0.00000 0.00000 0.00135 0.00000 -0.19078 0.00000 0.00000 0.00000 0.00000 -0.19078 0.00000 0.00135 0.00000 0.00000 -0.19413 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17790 0.00000 0.00000 -0.00163 0.00000 -0.19543 0.00000 0.00000 0.00000 0.00000 -0.19543 0.00000 -0.00163 0.00000 0.00000 -0.19475 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16915 0.00000 0.00000 -0.00135 0.00000 -0.19077 0.00000 0.00000 0.00000 0.00000 -0.19077 0.00000 -0.00135 0.00000 0.00000 -0.19412 ITER STEP NUMBER 5 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.94E-09 6.26E-09 3.22E-09 7.55E-09 7.55E-09 6.26E-09 6.26E-09 ene: -1.16E+00 -7.27E-01 -4.50E-01 -4.41E-01 -4.41E-01 -2.05E-01 -2.05E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 40 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1551E+00 -7.2706E-01 -4.5012E-01 -4.4103E-01 -4.4103E-01 -2.0509E-01 -2.0509E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.55E-09 4.72E-09 2.63E-09 4.57E-09 4.57E-09 4.17E-09 4.17E-09 ene: -1.11E+00 -6.60E-01 -4.19E-01 -3.73E-01 -3.73E-01 -1.20E-01 -1.20E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 42 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1107E+00 -6.6047E-01 -4.1889E-01 -3.7306E-01 -3.7306E-01 -1.2038E-01 -1.2038E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99855 0.00000 0.00000 -0.11963 0.00000 1.06599 0.00000 0.00000 0.00000 0.00000 1.06599 0.00000 -0.11963 0.00000 0.00000 0.61719 *********** Rhoij (atom 1, ispden=2) ********** 0.96268 0.00000 0.00000 -0.12538 0.00000 0.45537 0.00000 0.00000 0.00000 0.00000 0.45537 0.00000 -0.12538 0.00000 0.00000 0.61556 *********** Rhoij (atom 2, ispden=1) ********** 0.99858 0.00000 0.00000 0.11965 0.00000 1.06598 0.00000 0.00000 0.00000 0.00000 1.06598 0.00000 0.11965 0.00000 0.00000 0.61706 *********** Rhoij (atom 2, ispden=2) ********** 0.96269 0.00000 0.00000 0.12540 0.00000 0.45512 0.00000 0.00000 0.00000 0.00000 0.45512 0.00000 0.12540 0.00000 0.00000 0.61545 ,Min el dens= 5.1841E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.4833 ,Max el dens= 9.6045E-01 el/bohr^3 at reduced coord. 0.8667 0.0333 0.0333 ,Min spin pol zeta= -4.5968E-01 at reduced coord. 0.5000 0.7500 0.4167 ,Max spin pol zeta= 9.0052E-01 at reduced coord. 0.6333 0.4667 0.5000 ETOT 5 -31.993198794475 -1.696E-07 7.546E-09 1.075E-05 1.378E-04 1.955E-02 scprqt: = -1.0830169E-01 hartree Anderson (order 2) update: residual square of the potential : 2.968580027491866E-006 mixing of old trial potentials : 0.150773727397582 -1.211689013059433E-002 mkdenpos : WARNING - Density went < 0 at 1161 points and was set to 1.00E-14. Lowest was -0.21E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17790 0.00000 0.00000 0.00163 0.00000 -0.19543 0.00000 0.00000 0.00000 0.00000 -0.19543 0.00000 0.00163 0.00000 0.00000 -0.19475 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16915 0.00000 0.00000 0.00135 0.00000 -0.19077 0.00000 0.00000 0.00000 0.00000 -0.19077 0.00000 0.00135 0.00000 0.00000 -0.19412 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17791 0.00000 0.00000 -0.00163 0.00000 -0.19544 0.00000 0.00000 0.00000 0.00000 -0.19544 0.00000 -0.00163 0.00000 0.00000 -0.19476 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16915 0.00000 0.00000 -0.00135 0.00000 -0.19078 0.00000 0.00000 0.00000 0.00000 -0.19078 0.00000 -0.00135 0.00000 0.00000 -0.19413 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 5.75E-09 7.98E-09 3.59E-09 8.01E-09 8.01E-09 1.09E-08 1.09E-08 ene: -1.16E+00 -7.27E-01 -4.50E-01 -4.41E-01 -4.41E-01 -2.05E-01 -2.05E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 42 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1551E+00 -7.2707E-01 -4.5013E-01 -4.4104E-01 -4.4104E-01 -2.0511E-01 -2.0511E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.00E-09 6.48E-09 3.46E-09 5.36E-09 5.36E-09 6.55E-09 6.55E-09 ene: -1.11E+00 -6.60E-01 -4.19E-01 -3.73E-01 -3.73E-01 -1.20E-01 -1.20E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 44 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1107E+00 -6.6048E-01 -4.1890E-01 -3.7306E-01 -3.7306E-01 -1.2038E-01 -1.2038E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99858 0.00000 0.00000 -0.11966 0.00000 1.06596 0.00000 0.00000 0.00000 0.00000 1.06596 0.00000 -0.11966 0.00000 0.00000 0.61705 *********** Rhoij (atom 1, ispden=2) ********** 0.96269 0.00000 0.00000 -0.12540 0.00000 0.45511 0.00000 0.00000 0.00000 0.00000 0.45511 0.00000 -0.12540 0.00000 0.00000 0.61543 *********** Rhoij (atom 2, ispden=1) ********** 0.99855 0.00000 0.00000 0.11963 0.00000 1.06600 0.00000 0.00000 0.00000 0.00000 1.06600 0.00000 0.11963 0.00000 0.00000 0.61719 *********** Rhoij (atom 2, ispden=2) ********** 0.96267 0.00000 0.00000 0.12537 0.00000 0.45538 0.00000 0.00000 0.00000 0.00000 0.45538 0.00000 0.12537 0.00000 0.00000 0.61557 ,Min el dens= 5.1971E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.4833 ,Max el dens= 9.6046E-01 el/bohr^3 at reduced coord. 0.1333 0.9667 0.9667 ,Min spin pol zeta= -4.6037E-01 at reduced coord. 0.5000 0.7500 0.4167 ,Max spin pol zeta= 9.0049E-01 at reduced coord. 0.3667 0.4667 0.5000 ETOT 6 -31.993198850355 -5.588E-08 1.087E-08 8.913E-06 2.210E-05 1.957E-02 scprqt: = -1.0844123E-01 hartree Anderson (order 2) update: residual square of the potential : 2.298170700553442E-006 mixing of old trial potentials : 0.543882618955140 -0.249457723487934 mkdenpos : WARNING - Density went < 0 at 584 points and was set to 1.00E-14. Lowest was -0.15E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17790 0.00000 0.00000 0.00163 0.00000 -0.19544 0.00000 0.00000 0.00000 0.00000 -0.19544 0.00000 0.00163 0.00000 0.00000 -0.19476 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16915 0.00000 0.00000 0.00135 0.00000 -0.19077 0.00000 0.00000 0.00000 0.00000 -0.19077 0.00000 0.00135 0.00000 0.00000 -0.19412 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17790 0.00000 0.00000 -0.00163 0.00000 -0.19544 0.00000 0.00000 0.00000 0.00000 -0.19544 0.00000 -0.00163 0.00000 0.00000 -0.19475 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16915 0.00000 0.00000 -0.00135 0.00000 -0.19077 0.00000 0.00000 0.00000 0.00000 -0.19077 0.00000 -0.00135 0.00000 0.00000 -0.19412 ITER STEP NUMBER 7 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.85E-09 2.90E-09 1.26E-09 2.96E-09 2.96E-09 3.20E-09 3.20E-09 ene: -1.16E+00 -7.27E-01 -4.50E-01 -4.41E-01 -4.41E-01 -2.05E-01 -2.05E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 44 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1551E+00 -7.2708E-01 -4.5013E-01 -4.4105E-01 -4.4105E-01 -2.0512E-01 -2.0512E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.56E-09 2.38E-09 1.24E-09 2.10E-09 2.10E-09 2.65E-09 2.65E-09 ene: -1.11E+00 -6.60E-01 -4.19E-01 -3.73E-01 -3.73E-01 -1.20E-01 -1.20E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 46 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1107E+00 -6.6048E-01 -4.1891E-01 -3.7307E-01 -3.7307E-01 -1.2039E-01 -1.2039E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99855 0.00000 0.00000 -0.11965 0.00000 1.06598 0.00000 0.00000 0.00000 0.00000 1.06598 0.00000 -0.11965 0.00000 0.00000 0.61713 *********** Rhoij (atom 1, ispden=2) ********** 0.96267 0.00000 0.00000 -0.12538 0.00000 0.45526 0.00000 0.00000 0.00000 0.00000 0.45526 0.00000 -0.12538 0.00000 0.00000 0.61551 *********** Rhoij (atom 2, ispden=1) ********** 0.99858 0.00000 0.00000 0.11965 0.00000 1.06599 0.00000 0.00000 0.00000 0.00000 1.06599 0.00000 0.11965 0.00000 0.00000 0.61711 *********** Rhoij (atom 2, ispden=2) ********** 0.96269 0.00000 0.00000 0.12539 0.00000 0.45523 0.00000 0.00000 0.00000 0.00000 0.45523 0.00000 0.12539 0.00000 0.00000 0.61549 ,Min el dens= 5.2104E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.4833 ,Max el dens= 9.6040E-01 el/bohr^3 at reduced coord. 0.8667 0.0333 0.0333 ,Min spin pol zeta= -4.6109E-01 at reduced coord. 0.5000 0.7500 0.4167 ,Max spin pol zeta= 9.0031E-01 at reduced coord. 0.6333 0.4667 0.5000 ETOT 7 -31.993198862336 -1.198E-08 3.203E-09 1.456E-07 8.682E-06 1.956E-02 scprqt: = -1.0855643E-01 hartree At SCF step 7, forces are converged : for the second time, max diff in force= 8.682E-06 < toldff= 5.000E-05 **** In forstrnps for isppol= 1 **** In forstrnps for isppol= 2 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.08910093E-04 sigma(3 2)= 1.69188919E-13 sigma(2 2)= 4.47802559E-04 sigma(3 1)= 1.44505622E-11 sigma(3 3)= 4.47802560E-04 sigma(2 1)= 9.91265193E-12 Anderson (order 2) update: residual square of the potential : 4.035540712951238E-008 mixing of old trial potentials : 6.444122204640221E-002 -5.338576866210199E-002 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be equal... Compensation charge over spherical meshes = 0.273860713134001 Compensation charge over fine fft grid = 0.273872528325788 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Density component 1 1.17790 0.00000 0.00000 0.00163 0.00000 -0.19544 0.00000 0.00000 0.00000 0.00000 -0.19544 0.00000 0.00163 0.00000 0.00000 -0.19476 Atom # 1 - Density component 2 1.16915 0.00000 0.00000 0.00135 0.00000 -0.19077 0.00000 0.00000 0.00000 0.00000 -0.19077 0.00000 0.00135 0.00000 0.00000 -0.19412 Atom # 2 - Density component 1 1.17790 0.00000 0.00000 -0.00163 0.00000 -0.19544 0.00000 0.00000 0.00000 0.00000 -0.19544 0.00000 -0.00163 0.00000 0.00000 -0.19475 Atom # 2 - Density component 2 1.16915 0.00000 0.00000 -0.00135 0.00000 -0.19077 0.00000 0.00000 0.00000 0.00000 -0.19077 0.00000 -0.00135 0.00000 0.00000 -0.19412 NON-SYMMETRIZED (augmentation) waves occupancies Rhoij: Atom # 1 - Density component 1 0.99855 0.00000 0.00000 -0.11965 0.00000 1.06598 0.00000 0.00000 0.00000 0.00000 1.06598 0.00000 -0.11965 0.00000 0.00000 0.61713 Atom # 1 - Density component 2 0.96267 0.00000 0.00000 -0.12538 0.00000 0.45526 0.00000 0.00000 0.00000 0.00000 0.45526 0.00000 -0.12538 0.00000 0.00000 0.61551 Atom # 2 - Density component 1 0.99858 0.00000 0.00000 0.11965 0.00000 1.06599 0.00000 0.00000 0.00000 0.00000 1.06599 0.00000 0.11965 0.00000 0.00000 0.61711 Atom # 2 - Density component 2 0.96269 0.00000 0.00000 0.12539 0.00000 0.45523 0.00000 0.00000 0.00000 0.00000 0.45523 0.00000 0.12539 0.00000 0.00000 0.61549 SYMMETRIZED (augmentation) waves occupancies Rhoij: Atom # 1 - Density component 1 0.99856 0.00000 0.00000 -0.11965 0.00000 1.06598 0.00000 0.00000 0.00000 0.00000 1.06598 0.00000 -0.11965 0.00000 0.00000 0.61712 Atom # 1 - Density component 2 0.96267 0.00000 0.00000 -0.12538 0.00000 0.45525 0.00000 0.00000 0.00000 0.00000 0.45525 0.00000 -0.12538 0.00000 0.00000 0.61550 Atom # 2 - Density component 1 0.99857 0.00000 0.00000 0.11965 0.00000 1.06599 0.00000 0.00000 0.00000 0.00000 1.06599 0.00000 0.11965 0.00000 0.00000 0.61712 Atom # 2 - Density component 2 0.96268 0.00000 0.00000 0.12539 0.00000 0.45524 0.00000 0.00000 0.00000 0.00000 0.45524 0.00000 0.12539 0.00000 0.00000 0.61550 Cartesian coordinates (bohr) -1.16562338489283E+00 1.12962232703678E-07 1.66750431414555E-07 1.16562338489283E+00 -1.12962232703678E-07 -1.66750431414555E-07 Cartesian forces (hart/bohr); max,rms= 1.95592E-02 1.12925E-02 (free atoms) 1.95591735832080E-02 -2.54014798728355E-09 -3.71727477846956E-09 -1.95591735832080E-02 2.54014798728355E-09 3.71727477846956E-09 fconv : at Broyd/MD step 1, gradients have not converged yet. max grad (force/stress) = 1.9559E-02 > tolmxf= 5.0000E-04 ha/bohr (free atoms) BROYDEN STEP NUMBER 2 ------------------------------------------------------ line minimization, algorithm 4 lambda etotal dedv d2edv2 old point : 0.0000E+00 -3.1992908279E+01 -2.0209E-03 3.8709E-03 new point : 1.0000E+00 -3.1993198862E+01 1.2435E-03 2.6933E-03 predicted point : 5.7521E-01 -3.1993470106E+01 -3.6459E-16 3.1676E-03 Cartesian coordinates (bohr) -1.15212012714576E+00 1.03495753446759E-07 1.52795017102393E-07 1.15212012714576E+00 -1.03495753446759E-07 -1.52795017102393E-07 Cartesian forces (hart/bohr); max,rms= 1.95592E-02 1.12925E-02 (free atoms) 1.95591735832080E-02 -2.54014798728355E-09 -3.71727477846956E-09 -1.95591735832080E-02 2.54014798728355E-09 3.71727477846956E-09 iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 60 ecut(hartree)= 40.000 => boxcut(ratio)= 2.10744 ewald : nr and ng are 3 and 15 mkdenpos : WARNING - Density went < 0 at 396 points and was set to 1.00E-14. Lowest was -0.12E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17799 0.00000 0.00000 0.00172 0.00000 -0.19549 0.00000 0.00000 0.00000 0.00000 -0.19549 0.00000 0.00172 0.00000 0.00000 -0.19491 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16930 0.00000 0.00000 0.00146 0.00000 -0.19089 0.00000 0.00000 0.00000 0.00000 -0.19089 0.00000 0.00146 0.00000 0.00000 -0.19434 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17799 0.00000 0.00000 -0.00172 0.00000 -0.19549 0.00000 0.00000 0.00000 0.00000 -0.19549 0.00000 -0.00172 0.00000 0.00000 -0.19491 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16930 0.00000 0.00000 -0.00146 0.00000 -0.19089 0.00000 0.00000 0.00000 0.00000 -0.19089 0.00000 -0.00146 0.00000 0.00000 -0.19433 ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 5.31E-04 2.23E-06 2.83E-04 3.28E-06 3.28E-06 2.93E-06 2.93E-06 ene: -1.17E+00 -7.23E-01 -4.54E-01 -4.48E-01 -4.48E-01 -2.02E-01 -2.02E-01 res: 3.43E-07 1.30E-08 2.29E-08 2.98E-09 2.98E-09 2.96E-09 2.96E-09 ene: -1.17E+00 -7.23E-01 -4.54E-01 -4.48E-01 -4.48E-01 -2.02E-01 -2.02E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 46 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1733E+00 -7.2305E-01 -4.5373E-01 -4.4831E-01 -4.4831E-01 -2.0210E-01 -2.0210E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.97E-04 2.18E-06 2.70E-04 3.23E-06 3.23E-06 2.71E-06 2.71E-06 ene: -1.13E+00 -6.56E-01 -4.22E-01 -3.81E-01 -3.81E-01 -1.18E-01 -1.18E-01 res: 2.76E-07 1.26E-08 2.06E-08 4.34E-09 4.34E-09 3.12E-09 3.12E-09 ene: -1.13E+00 -6.56E-01 -4.22E-01 -3.81E-01 -3.81E-01 -1.18E-01 -1.18E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 48 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1300E+00 -6.5648E-01 -4.2174E-01 -3.8070E-01 -3.8070E-01 -1.1755E-01 -1.1755E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99706 0.00000 0.00000 -0.11849 0.00000 1.06765 0.00000 0.00000 0.00000 0.00000 1.06765 0.00000 -0.11849 0.00000 0.00000 0.62438 *********** Rhoij (atom 1, ispden=2) ********** 0.96157 0.00000 0.00000 -0.12345 0.00000 0.45679 0.00000 0.00000 0.00000 0.00000 0.45679 0.00000 -0.12345 0.00000 0.00000 0.62270 *********** Rhoij (atom 2, ispden=1) ********** 0.99706 0.00000 0.00000 0.11849 0.00000 1.06765 0.00000 0.00000 0.00000 0.00000 1.06765 0.00000 0.11849 0.00000 0.00000 0.62438 *********** Rhoij (atom 2, ispden=2) ********** 0.96156 0.00000 0.00000 0.12345 0.00000 0.45678 0.00000 0.00000 0.00000 0.00000 0.45678 0.00000 0.12345 0.00000 0.00000 0.62269 ,Min el dens= 4.6130E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.5000 ,Max el dens= 9.5970E-01 el/bohr^3 at reduced coord. 0.8667 0.0333 0.0333 ,Min spin pol zeta= -4.6966E-01 at reduced coord. 0.5000 0.7500 0.4167 ,Max spin pol zeta= 9.0673E-01 at reduced coord. 0.6333 0.4667 0.5000 ETOT 1 -31.993778897633 -3.199E+01 3.428E-07 1.804E-01 1.198E-02 3.154E-02 scprqt: = -1.0852169E-01 hartree Simple mixing update: residual square of the potential : 3.143536292526285E-002 ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17787 0.00000 0.00000 0.00165 0.00000 -0.19530 0.00000 0.00000 0.00000 0.00000 -0.19530 0.00000 0.00165 0.00000 0.00000 -0.19465 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16914 0.00000 0.00000 0.00138 0.00000 -0.19064 0.00000 0.00000 0.00000 0.00000 -0.19064 0.00000 0.00138 0.00000 0.00000 -0.19402 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17787 0.00000 0.00000 -0.00165 0.00000 -0.19530 0.00000 0.00000 0.00000 0.00000 -0.19530 0.00000 -0.00165 0.00000 0.00000 -0.19465 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16914 0.00000 0.00000 -0.00138 0.00000 -0.19064 0.00000 0.00000 0.00000 0.00000 -0.19064 0.00000 -0.00138 0.00000 0.00000 -0.19402 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.06E-05 2.18E-07 2.07E-05 5.70E-08 5.70E-08 7.80E-08 7.80E-08 ene: -1.17E+00 -7.23E-01 -4.52E-01 -4.45E-01 -4.45E-01 -2.01E-01 -2.01E-01 res: 2.16E-08 3.17E-11 4.17E-09 1.53E-11 1.53E-11 7.85E-11 7.85E-11 ene: -1.17E+00 -7.23E-01 -4.52E-01 -4.45E-01 -4.45E-01 -2.01E-01 -2.01E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 48 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1658E+00 -7.2256E-01 -4.5204E-01 -4.4526E-01 -4.4526E-01 -2.0051E-01 -2.0051E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.03E-05 2.06E-07 2.05E-05 9.17E-08 9.17E-08 1.05E-07 1.05E-07 ene: -1.12E+00 -6.56E-01 -4.20E-01 -3.77E-01 -3.77E-01 -1.16E-01 -1.16E-01 res: 1.76E-08 2.44E-11 4.87E-09 1.61E-11 1.61E-11 1.42E-10 1.42E-10 ene: -1.12E+00 -6.56E-01 -4.20E-01 -3.77E-01 -3.77E-01 -1.16E-01 -1.16E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 50 eigenvalues (hartree) for 7 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1220E+00 -6.5603E-01 -4.2033E-01 -3.7740E-01 -3.7740E-01 -1.1577E-01 -1.1577E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99566 0.00000 0.00000 -0.12033 0.00000 1.06647 0.00000 0.00000 0.00000 0.00000 1.06647 0.00000 -0.12033 0.00000 0.00000 0.62497 *********** Rhoij (atom 1, ispden=2) ********** 0.95987 0.00000 0.00000 -0.12555 0.00000 0.45636 0.00000 0.00000 0.00000 0.00000 0.45636 0.00000 -0.12555 0.00000 0.00000 0.62345 *********** Rhoij (atom 2, ispden=1) ********** 0.99566 0.00000 0.00000 0.12033 0.00000 1.06648 0.00000 0.00000 0.00000 0.00000 1.06648 0.00000 0.12033 0.00000 0.00000 0.62498 *********** Rhoij (atom 2, ispden=2) ********** 0.95987 0.00000 0.00000 0.12555 0.00000 0.45637 0.00000 0.00000 0.00000 0.00000 0.45637 0.00000 0.12555 0.00000 0.00000 0.62345 ,Min el dens= 4.3900E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.5000 ,Max el dens= 9.5992E-01 el/bohr^3 at reduced coord. 0.1333 0.9667 0.9667 ,Min spin pol zeta= -4.6813E-01 at reduced coord. 0.5000 0.7500 0.4167 ,Max spin pol zeta= 9.0611E-01 at reduced coord. 0.3667 0.4667 0.5000 ETOT 2 -31.993478476193 3.004E-04 2.160E-08 1.361E-02 2.657E-02 4.972E-03 scprqt: = -1.0888522E-01 hartree Anderson update: residual square of the potential: 2.493266166169168E-003 mixing of old trial potential : -0.224163808284780 predicted best residual square on the line: 1.489126388058166E-003 ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17794 0.00000 0.00000 0.00166 0.00000 -0.19537 0.00000 0.00000 0.00000 0.00000 -0.19537 0.00000 0.00166 0.00000 0.00000 -0.19469 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16921 0.00000 0.00000 0.00139 0.00000 -0.19069 0.00000 0.00000 0.00000 0.00000 -0.19069 0.00000 0.00139 0.00000 0.00000 -0.19405 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17794 0.00000 0.00000 -0.00166 0.00000 -0.19537 0.00000 0.00000 0.00000 0.00000 -0.19537 0.00000 -0.00166 0.00000 0.00000 -0.19469 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16921 0.00000 0.00000 -0.00139 0.00000 -0.19069 0.00000 0.00000 0.00000 0.00000 -0.19069 0.00000 -0.00139 0.00000 0.00000 -0.19405 ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 8.49E-08 6.15E-09 4.38E-08 1.34E-09 1.34E-09 3.50E-09 3.50E-09 ene: -1.17E+00 -7.23E-01 -4.52E-01 -4.46E-01 -4.46E-01 -2.01E-01 -2.01E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 50 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1659E+00 -7.2293E-01 -4.5206E-01 -4.4569E-01 -4.4569E-01 -2.0107E-01 -2.0107E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.10E-07 2.86E-09 6.14E-08 1.19E-09 1.19E-09 3.49E-09 3.49E-09 ene: -1.12E+00 -6.56E-01 -4.20E-01 -3.78E-01 -3.78E-01 -1.16E-01 -1.16E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 52 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1220E+00 -6.5636E-01 -4.2037E-01 -3.7775E-01 -3.7775E-01 -1.1622E-01 -1.1622E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99617 0.00000 0.00000 -0.12029 0.00000 1.06706 0.00000 0.00000 0.00000 0.00000 1.06706 0.00000 -0.12029 0.00000 0.00000 0.62510 *********** Rhoij (atom 1, ispden=2) ********** 0.96028 0.00000 0.00000 -0.12567 0.00000 0.45663 0.00000 0.00000 0.00000 0.00000 0.45663 0.00000 -0.12567 0.00000 0.00000 0.62364 *********** Rhoij (atom 2, ispden=1) ********** 0.99617 0.00000 0.00000 0.12029 0.00000 1.06706 0.00000 0.00000 0.00000 0.00000 1.06706 0.00000 0.12029 0.00000 0.00000 0.62509 *********** Rhoij (atom 2, ispden=2) ********** 0.96028 0.00000 0.00000 0.12567 0.00000 0.45659 0.00000 0.00000 0.00000 0.00000 0.45659 0.00000 0.12567 0.00000 0.00000 0.62362 ,Min el dens= 4.4189E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.5000 ,Max el dens= 9.6049E-01 el/bohr^3 at reduced coord. 0.8667 0.0333 0.0333 ,Min spin pol zeta= -4.6973E-01 at reduced coord. 0.5000 0.7500 0.4167 ,Max spin pol zeta= 9.0612E-01 at reduced coord. 0.6333 0.5000 0.5333 ETOT 3 -31.993471752972 6.723E-06 1.099E-07 2.129E-04 4.562E-03 4.099E-04 scprqt: = -1.0868870E-01 hartree Anderson (order 2) update: residual square of the potential : 4.121705962110810E-005 mixing of old trial potentials : -4.457951355153213E-002 -1.078259622475251E-002 ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17792 0.00000 0.00000 0.00166 0.00000 -0.19534 0.00000 0.00000 0.00000 0.00000 -0.19534 0.00000 0.00166 0.00000 0.00000 -0.19466 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16918 0.00000 0.00000 0.00139 0.00000 -0.19065 0.00000 0.00000 0.00000 0.00000 -0.19065 0.00000 0.00139 0.00000 0.00000 -0.19401 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17792 0.00000 0.00000 -0.00166 0.00000 -0.19534 0.00000 0.00000 0.00000 0.00000 -0.19534 0.00000 -0.00166 0.00000 0.00000 -0.19466 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16919 0.00000 0.00000 -0.00139 0.00000 -0.19065 0.00000 0.00000 0.00000 0.00000 -0.19065 0.00000 -0.00139 0.00000 0.00000 -0.19401 ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 9.41E-09 3.00E-10 4.37E-09 3.61E-10 3.61E-10 6.22E-10 6.22E-10 ene: -1.17E+00 -7.23E-01 -4.52E-01 -4.45E-01 -4.45E-01 -2.01E-01 -2.01E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 52 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1656E+00 -7.2265E-01 -4.5173E-01 -4.4543E-01 -4.4543E-01 -2.0081E-01 -2.0081E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.33E-08 2.55E-10 5.86E-09 3.25E-10 3.25E-10 7.00E-10 7.00E-10 ene: -1.12E+00 -6.56E-01 -4.20E-01 -3.77E-01 -3.77E-01 -1.16E-01 -1.16E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 54 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1216E+00 -6.5608E-01 -4.2006E-01 -3.7749E-01 -3.7749E-01 -1.1595E-01 -1.1595E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99607 0.00000 0.00000 -0.12024 0.00000 1.06687 0.00000 0.00000 0.00000 0.00000 1.06687 0.00000 -0.12024 0.00000 0.00000 0.62497 *********** Rhoij (atom 1, ispden=2) ********** 0.96016 0.00000 0.00000 -0.12565 0.00000 0.45648 0.00000 0.00000 0.00000 0.00000 0.45648 0.00000 -0.12565 0.00000 0.00000 0.62351 *********** Rhoij (atom 2, ispden=1) ********** 0.99606 0.00000 0.00000 0.12023 0.00000 1.06687 0.00000 0.00000 0.00000 0.00000 1.06687 0.00000 0.12023 0.00000 0.00000 0.62499 *********** Rhoij (atom 2, ispden=2) ********** 0.96015 0.00000 0.00000 0.12564 0.00000 0.45653 0.00000 0.00000 0.00000 0.00000 0.45653 0.00000 0.12564 0.00000 0.00000 0.62353 ,Min el dens= 4.4084E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.5000 ,Max el dens= 9.6031E-01 el/bohr^3 at reduced coord. 0.1333 0.9667 0.9667 ,Min spin pol zeta= -4.6925E-01 at reduced coord. 0.5000 0.7500 0.4167 ,Max spin pol zeta= 9.0622E-01 at reduced coord. 0.3667 0.5000 0.4667 ETOT 4 -31.993471838059 -8.509E-08 1.327E-08 9.847E-06 5.004E-04 9.044E-05 scprqt: = -1.0861654E-01 hartree Anderson (order 2) update: residual square of the potential : 1.979963980587305E-006 mixing of old trial potentials : 0.109951845090727 -2.442828950610880E-002 ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17793 0.00000 0.00000 0.00166 0.00000 -0.19534 0.00000 0.00000 0.00000 0.00000 -0.19534 0.00000 0.00166 0.00000 0.00000 -0.19466 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16919 0.00000 0.00000 0.00139 0.00000 -0.19066 0.00000 0.00000 0.00000 0.00000 -0.19066 0.00000 0.00139 0.00000 0.00000 -0.19401 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17793 0.00000 0.00000 -0.00166 0.00000 -0.19534 0.00000 0.00000 0.00000 0.00000 -0.19534 0.00000 -0.00166 0.00000 0.00000 -0.19466 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16919 0.00000 0.00000 -0.00139 0.00000 -0.19066 0.00000 0.00000 0.00000 0.00000 -0.19066 0.00000 -0.00139 0.00000 0.00000 -0.19401 ITER STEP NUMBER 5 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.63E-10 3.85E-10 2.93E-10 4.25E-10 4.25E-10 3.46E-10 3.46E-10 ene: -1.17E+00 -7.23E-01 -4.52E-01 -4.45E-01 -4.45E-01 -2.01E-01 -2.01E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 54 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1656E+00 -7.2268E-01 -4.5176E-01 -4.4546E-01 -4.4546E-01 -2.0085E-01 -2.0085E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.63E-10 2.89E-10 2.28E-10 2.84E-10 2.84E-10 2.34E-10 2.34E-10 ene: -1.12E+00 -6.56E-01 -4.20E-01 -3.78E-01 -3.78E-01 -1.16E-01 -1.16E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 56 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1217E+00 -6.5612E-01 -4.2010E-01 -3.7752E-01 -3.7752E-01 -1.1598E-01 -1.1598E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99611 0.00000 0.00000 -0.12024 0.00000 1.06691 0.00000 0.00000 0.00000 0.00000 1.06691 0.00000 -0.12024 0.00000 0.00000 0.62499 *********** Rhoij (atom 1, ispden=2) ********** 0.96020 0.00000 0.00000 -0.12566 0.00000 0.45654 0.00000 0.00000 0.00000 0.00000 0.45654 0.00000 -0.12566 0.00000 0.00000 0.62353 *********** Rhoij (atom 2, ispden=1) ********** 0.99612 0.00000 0.00000 0.12024 0.00000 1.06692 0.00000 0.00000 0.00000 0.00000 1.06692 0.00000 0.12024 0.00000 0.00000 0.62497 *********** Rhoij (atom 2, ispden=2) ********** 0.96020 0.00000 0.00000 0.12567 0.00000 0.45650 0.00000 0.00000 0.00000 0.00000 0.45650 0.00000 0.12567 0.00000 0.00000 0.62352 ,Min el dens= 4.3998E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.5000 ,Max el dens= 9.6036E-01 el/bohr^3 at reduced coord. 0.8667 0.0333 0.0333 ,Min spin pol zeta= -4.6888E-01 at reduced coord. 0.5000 0.7500 0.4167 ,Max spin pol zeta= 9.0626E-01 at reduced coord. 0.6333 0.5000 0.5333 ETOT 5 -31.993471893368 -5.531E-08 4.632E-10 7.355E-07 1.502E-05 1.055E-04 scprqt: = -1.0854157E-01 hartree Anderson (order 2) update: residual square of the potential : 2.224350339273333E-007 mixing of old trial potentials : 2.461807894112297E-002 -1.306867539942734E-002 mkdenpos : WARNING - Density went < 0 at 16 points and was set to 1.00E-14. Lowest was -0.13E-07. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ****** TOTAL Dij in Ha (atom 1, ispden=1) ***** 1.17793 0.00000 0.00000 0.00166 0.00000 -0.19534 0.00000 0.00000 0.00000 0.00000 -0.19534 0.00000 0.00166 0.00000 0.00000 -0.19466 ****** TOTAL Dij in Ha (atom 1, ispden=2) ***** 1.16919 0.00000 0.00000 0.00139 0.00000 -0.19066 0.00000 0.00000 0.00000 0.00000 -0.19066 0.00000 0.00139 0.00000 0.00000 -0.19401 ****** TOTAL Dij in Ha (atom 2, ispden=1) ***** 1.17793 0.00000 0.00000 -0.00166 0.00000 -0.19534 0.00000 0.00000 0.00000 0.00000 -0.19534 0.00000 -0.00166 0.00000 0.00000 -0.19466 ****** TOTAL Dij in Ha (atom 2, ispden=2) ***** 1.16919 0.00000 0.00000 -0.00139 0.00000 -0.19066 0.00000 0.00000 0.00000 0.00000 -0.19066 0.00000 -0.00139 0.00000 0.00000 -0.19401 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.26E-10 3.33E-10 1.59E-10 3.24E-10 3.24E-10 4.45E-10 4.45E-10 ene: -1.17E+00 -7.23E-01 -4.52E-01 -4.45E-01 -4.45E-01 -2.01E-01 -2.01E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 56 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1656E+00 -7.2268E-01 -4.5176E-01 -4.4545E-01 -4.4545E-01 -2.0084E-01 -2.0084E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.44E-10 2.66E-10 1.48E-10 2.17E-10 2.17E-10 2.56E-10 2.56E-10 ene: -1.12E+00 -6.56E-01 -4.20E-01 -3.78E-01 -3.78E-01 -1.16E-01 -1.16E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 58 eigenvalues (hartree) for 7 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1216E+00 -6.5611E-01 -4.2009E-01 -3.7752E-01 -3.7752E-01 -1.1598E-01 -1.1598E-01 *********** Rhoij (atom 1, ispden=1) ********** 0.99611 0.00000 0.00000 -0.12024 0.00000 1.06691 0.00000 0.00000 0.00000 0.00000 1.06691 0.00000 -0.12024 0.00000 0.00000 0.62496 *********** Rhoij (atom 1, ispden=2) ********** 0.96020 0.00000 0.00000 -0.12567 0.00000 0.45649 0.00000 0.00000 0.00000 0.00000 0.45649 0.00000 -0.12567 0.00000 0.00000 0.62351 *********** Rhoij (atom 2, ispden=1) ********** 0.99611 0.00000 0.00000 0.12023 0.00000 1.06691 0.00000 0.00000 0.00000 0.00000 1.06691 0.00000 0.12023 0.00000 0.00000 0.62499 *********** Rhoij (atom 2, ispden=2) ********** 0.96019 0.00000 0.00000 0.12566 0.00000 0.45655 0.00000 0.00000 0.00000 0.00000 0.45655 0.00000 0.12566 0.00000 0.00000 0.62354 ,Min el dens= 4.4033E-08 el/bohr^3 at reduced coord. 0.3167 0.5000 0.5000 ,Max el dens= 9.6036E-01 el/bohr^3 at reduced coord. 0.1333 0.9667 0.9667 ,Min spin pol zeta= -4.6872E-01 at reduced coord. 0.5000 0.7500 0.4167 ,Max spin pol zeta= 9.0630E-01 at reduced coord. 0.3667 0.5000 0.4667 ETOT 6 -31.993471916692 -2.332E-08 4.450E-10 3.654E-07 1.454E-05 9.092E-05 scprqt: = -1.0849410E-01 hartree At SCF step 6, forces are converged : for the second time, max diff in force= 1.454E-05 < toldff= 5.000E-05 **** In forstrnps for isppol= 1 **** In forstrnps for isppol= 2 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.55944862E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.49920240E-04 sigma(3 1)= 1.68156279E-11 sigma(3 3)= 4.49920240E-04 sigma(2 1)= 1.12987792E-11 Anderson (order 2) update: residual square of the potential : 1.029745777356828E-007 mixing of old trial potentials : 0.356656113468692 -6.171685599546729E-002 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be equal... Compensation charge over spherical meshes = 0.276827784608651 Compensation charge over fine fft grid = 0.276838302938198 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Density component 1 1.17793 0.00000 0.00000 0.00166 0.00000 -0.19534 0.00000 0.00000 0.00000 0.00000 -0.19534 0.00000 0.00166 0.00000 0.00000 -0.19466 Atom # 1 - Density component 2 1.16919 0.00000 0.00000 0.00139 0.00000 -0.19066 0.00000 0.00000 0.00000 0.00000 -0.19066 0.00000 0.00139 0.00000 0.00000 -0.19401 Atom # 2 - Density component 1 1.17793 0.00000 0.00000 -0.00166 0.00000 -0.19534 0.00000 0.00000 0.00000 0.00000 -0.19534 0.00000 -0.00166 0.00000 0.00000 -0.19466 Atom # 2 - Density component 2 1.16919 0.00000 0.00000 -0.00139 0.00000 -0.19066 0.00000 0.00000 0.00000 0.00000 -0.19066 0.00000 -0.00139 0.00000 0.00000 -0.19401 NON-SYMMETRIZED (augmentation) waves occupancies Rhoij: Atom # 1 - Density component 1 0.99611 0.00000 0.00000 -0.12024 0.00000 1.06691 0.00000 0.00000 0.00000 0.00000 1.06691 0.00000 -0.12024 0.00000 0.00000 0.62496 Atom # 1 - Density component 2 0.96020 0.00000 0.00000 -0.12567 0.00000 0.45649 0.00000 0.00000 0.00000 0.00000 0.45649 0.00000 -0.12567 0.00000 0.00000 0.62351 Atom # 2 - Density component 1 0.99611 0.00000 0.00000 0.12023 0.00000 1.06691 0.00000 0.00000 0.00000 0.00000 1.06691 0.00000 0.12023 0.00000 0.00000 0.62499 Atom # 2 - Density component 2 0.96019 0.00000 0.00000 0.12566 0.00000 0.45655 0.00000 0.00000 0.00000 0.00000 0.45655 0.00000 0.12566 0.00000 0.00000 0.62354 SYMMETRIZED (augmentation) waves occupancies Rhoij: Atom # 1 - Density component 1 0.99611 0.00000 0.00000 -0.12024 0.00000 1.06691 0.00000 0.00000 0.00000 0.00000 1.06691 0.00000 -0.12024 0.00000 0.00000 0.62498 Atom # 1 - Density component 2 0.96019 0.00000 0.00000 -0.12566 0.00000 0.45652 0.00000 0.00000 0.00000 0.00000 0.45652 0.00000 -0.12566 0.00000 0.00000 0.62352 Atom # 2 - Density component 1 0.99611 0.00000 0.00000 0.12024 0.00000 1.06691 0.00000 0.00000 0.00000 0.00000 1.06691 0.00000 0.12024 0.00000 0.00000 0.62499 Atom # 2 - Density component 2 0.96019 0.00000 0.00000 0.12566 0.00000 0.45653 0.00000 0.00000 0.00000 0.00000 0.45653 0.00000 0.12566 0.00000 0.00000 0.62353 Cartesian coordinates (bohr) -1.15212012714576E+00 1.03495753446759E-07 1.52795017102393E-07 1.15212012714576E+00 -1.03495753446759E-07 -1.52795017102393E-07 Cartesian forces (hart/bohr); max,rms= 9.09189E-05 5.24920E-05 (free atoms) -9.09188653173946E-05 -8.28750935376254E-10 -1.13969312695127E-09 9.09188653173946E-05 8.28750935376254E-10 1.13969312695127E-09 At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 9.0919E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) From Broyden minimization, approx. inverse Hessian(ndim,ndim): 1 8.09538843863307E-03 2.47351719984723E-10 3.61976670146272E-10 1.90461156136693E-03 -2.47351719984724E-10 -3.61976670146272E-10 2 2.47351719984723E-10 1.00000000000223E-02 3.29210075101876E-14 -2.47351719984723E-10 -2.22941810056312E-14 -3.29210075101876E-14 3 3.61976670146272E-10 3.29210075101876E-14 1.00000000000486E-02 -3.61976670146272E-10 -3.29210075101876E-14 -4.86132506759079E-14 4 1.90461156136693E-03 -2.47351719984723E-10 -3.61976670146272E-10 8.09538843863307E-03 2.47351719984724E-10 3.61976670146272E-10 5 -2.47351719984724E-10 -2.22941810056312E-14 -3.29210075101876E-14 2.47351719984724E-10 1.00000000000223E-02 3.29210075101876E-14 6 -3.61976670146272E-10 -3.29210075101876E-14 -4.86132506759079E-14 3.61976670146272E-10 3.29210075101876E-14 1.00000000000486E-02 ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file t1xo_DS11_WFK Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.55944862E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.49920240E-04 sigma(3 1)= 1.68156279E-11 sigma(3 3)= 4.49920240E-04 sigma(2 1)= 1.12987792E-11 -Cartesian components of stress tensor (GPa) [Pressure= -1.2315E+01 GPa] - sigma(1 1)= 1.04722580E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.32371087E+01 sigma(3 1)= 4.94732789E-07 - sigma(3 3)= 1.32371087E+01 sigma(2 1)= 3.32421516E-07 gstate : exiting == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.59994000E+01 diemac 2.00000000E+00 ecut 2.00000000E+01 Hartree etotal11 -3.1993471917E+01 fcart11 -9.0918865317E-05 -8.2875093538E-10 -1.1396931270E-09 9.0918865317E-05 8.2875093538E-10 1.1396931270E-09 ionmov 3 istwfk 2 ixc 11 jdtset 11 P mkmem 1 natom 2 nband 7 7 ndtset 1 ngfft 45 45 45 ngfftdg 60 60 60 nkpt 1 nspden 2 nsppol 2 nstep 40 nsym 1 ntime 10 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 occopt 2 pawecutdg 4.00000000E+01 Hartree spgroup 1 strten11 3.5594486203E-04 4.4992023989E-04 4.4992023977E-04 0.0000000000E+00 1.6815627913E-11 1.1298779158E-11 toldff 5.00000000E-05 tolmxf 5.00000000E-04 typat 1 1 useylm 1 xangst -6.0967571539E-01 5.4767594139E-08 8.0855640974E-08 6.0967571539E-01 -5.4767594139E-08 -8.0855640974E-08 xcart -1.1521201271E+00 1.0349575345E-07 1.5279501710E-07 1.1521201271E+00 -1.0349575345E-07 -1.5279501710E-07 xred -1.1521201271E-01 1.0349575345E-08 1.5279501710E-08 1.1521201271E-01 -1.0349575345E-08 -1.5279501710E-08 znucl 8.00000 ================================================================================ Calculation completed. .Delivered 33 WARNINGs and 1 COMMENTs to log file.