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- From: Xenophon Krokidis <Xenophon.Krokidis@scienomics.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals
- Date: Mon, 27 Jul 2009 19:11:31 +0200
- Organization: Scienomics
Title: Signature text
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Dear Matthieu, please find here the information you have requested for the BUG. First comes the input file I used, then the log file. I remain available for any information you may need. I agree with Marc Torrent's comments, if I use iscf=7 then I et no problem whatever is value of ixc I use (27, -164 (libXC)).. Best regards, Xenophon #Betasheet acell 5.0557 6.9684 6.1975 Angstr angdeg 90.1725 89.9883 55.884 chkprim 0 ecut 15 Hartree pawecutdg 40 Hartree ionmov 2 ntime 200 tolmxf 0.0005 nkpt 0 kptopt 1 ngkpt 2 2 2 nstep 50 ixc 27 nband 32 nsppol 1 natom 20 nsym 1 symrel 1 0 0 0 1 0 0 0 1 ntypat 4 occopt 1 ecutsm 0.5 strtarget 0 0 0 0 0 0 dilatmx 1.1 optcell 2 prtden 1 toldff 0.00001 typat 1 2 2 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 xred 0.632289 0.65419 0.341555 0.472312 0.795172 0.153132 0.661146 0.660013 0.952746 0.547237 0.555391 0.841178 0.707726 0.414871 0.651376 0.518838 0.549228 0.452175 0.438818 0.0239659 0.169828 0.742978 0.185632 0.665753 0.910704 0.642376 0.902226 0.270363 0.565256 0.401342 0.839845 0.633666 0.385464 0.338178 0.577613 0.884066 0.937311 0.392462 0.648397 0.672068 0.995582 0.175706 0.310159 0.135838 0.0344563 0.309548 0.115355 0.314765 0.87137 0.0948999 0.810151 0.510544 0.212716 0.670824 0.873902 0.0736349 0.530144 0.242305 0.818248 0.149745 znucl 7 6 8 1 ABINIT Give name for formatted input file: pALA-paw.in Give name for formatted output file: pALA-paw.out Give root name for generic input files: pALA-paw_in Give root name for generic output files: pALA-paw_out Give root name for generic temporary files: tmp isfile : WARNING - Finds that output file pALA-paw.out already exists. new name assigned:pALA-paw.outA .Version 5.8.3 of ABINIT .(sequential version, prepared for a x86_64_linux_intel10.0 computer) .Copyright (C) 1998-2009 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Mon 27 Jul 2009. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 5.8.3 Build target : x86_64_linux_intel10.0 Build date : 20090629 === Compiler Suite === C compiler : gnu3.4 CFLAGS : -g -O3 -fschedule-insns2 -march=nocona -mmmx -msse -msse2 -msse3 -mfpmath=sse C++ compiler : gnu3.4 CXXFLAGS : -g -O3 -fschedule-insns2 -march=nocona -mmmx -msse -msse2 -msse3 -mfpmath=sse Fortran compiler : intel10.0 FCFLAGS : -g -extend_source -vec-report0 FC_LDFLAGS : -i-static -static-libcxa === Optimizations === Debug level : symbols Optimization level : standard Architecture : intel_xeon === MPI === Parallel build : yes Parallel I/O : no MPI CPPFLAGS : -DMPI=1 -DMPI1=1 === Linear algebra === Library type : abinit Use ScaLAPACK : no === Plug-ins === BigDFT : yes ETSF I/O : yes LibXC : yes FoX : no NetCDF : yes Wannier90 : yes XMLF90 : no === Experimental features === Bindings : no Error handlers : no Exports : no GW double-precision : no Macroave build : yes ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - input file -> pALA-paw.in - output file -> pALA-paw.outA - root for input files -> pALA-paw_in - root for output files -> pALA-paw_out instrng : 50 lines of input have been read iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is N-GGA-hard-uspp.paw read the values zionpsp= 5.0 , pspcod= 7 , lmax= 1 3 0. : shape_type,rshape iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 2 , psp file is C-GGA-hard.paw read the values zionpsp= 4.0 , pspcod= 7 , lmax= 1 3 0. : shape_type,rshape iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 3 , psp file is O-GGA-hard-uspp.paw read the values zionpsp= 6.0 , pspcod= 7 , lmax= 1 3 0. : shape_type,rshape iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 4 , psp file is H-GGA-hard-uspp.paw read the values zionpsp= 1.0 , pspcod= 7 , lmax= 0 3 0. : shape_type,rshape iofn2 : deduce mpsang = 2, n1xccc = 1. invars1m : enter jdtset= 0 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : spgroup= 1 P1 (=C1^1) getkgrid : length of smallest supercell vector (bohr)= 1.910778E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 4 and mkmem = 4, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 4 and mkqmem = 4, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 4 and mk1mem = 4, ground state wf handled in core. Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) getkgrid : length of smallest supercell vector (bohr)= 1.910778E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 getng is called for the coarse grid: For input ecut= 1.815000E+01 best grid ngfft= 40 54 48 max ecut= 2.072372E+01 getng: value of mgfft= 54 and nfft= 103680 getng: values of ngfft(4),ngfft(5),ngfft(6) 41 55 48 getmpw: optimal value of mpw= 4511 getng is called for the fine grid: For input ecut= 4.840000E+01 best grid ngfft= 60 90 75 max ecut= 4.865927E+01 getng: value of mgfft= 90 and nfft= 405000 getng: values of ngfft(4),ngfft(5),ngfft(6) 61 91 75 getdim_nloc : deduce lmnmax = 8, lnmax = 4, lmnmaxso= 8, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 2 iscf = 17 xclevel = 2 lmnmax = 8 lnmax = 4 mband = 32 mffmem = 1 P mgfft = 54 mkmem = 4 mpssoang= 2 mpw = 4511 mqgrid = 3001 natom = 20 nfft = 103680 nkpt = 4 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 4 occopt = 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 90 nfftf = 405000 ================================================================================ P This job should need less than 125.508 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 8.813 Mbytes ; DEN or POT disk file : 3.092 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 12.6583 MBytes. memana : allocated an array of 12.658 Mbytes, for testing purposes. memana : allocated 125.508 Mbytes, for testing purposes. The job will continue. npband= 0 1 npband= 1 1 -outvars: echo values of preprocessed input variables -------- npband= 0 1 npband= 1 1 acell 9.5538884100E+00 1.3168367584E+01 1.1711577709E+01 Bohr amu 1.40067400E+01 1.20110000E+01 1.59994000E+01 1.00794000E+00 dilatmx 1.10000000E+00 ecut 1.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree ionmov 2 ixc 27 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 kptrlen 1.91077768E+01 kptrlatt 2 0 0 0 2 0 0 0 2 P mkmem 4 natom 20 nband 32 ngfft 40 54 48 ngfftdg 60 90 75 nkpt 4 nstep 50 nsym 1 ntime 200 ntypat 4 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 optcell 2 pawecutdg 4.00000000E+01 Hartree rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6087021077E-01 8.2790374240E-01 0.0000000000E+00 2.0420352106E-04 -3.7748592297E-03 9.9999285434E-01 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 1 toldff 1.00000000E-05 tolmxf 5.00000000E-04 typat 1 2 2 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 useylm 1 wtk 0.25000 0.25000 0.25000 0.25000 xangst 5.7539109994E+00 3.7661391107E+00 2.1167719867E+00 5.4958863556E+00 4.5838955492E+00 9.4902878852E-01 5.9233352546E+00 3.7854343312E+00 5.9046011424E+00 4.9384030538E+00 3.1844629081E+00 5.2131634033E+00 5.2003432188E+00 2.3782202801E+00 4.0368739137E+00 4.7702466544E+00 3.1580081522E+00 2.8023345378E+00 2.3124146447E+00 1.3429014459E-01 1.0525015091E+00 4.4826345834E+00 1.0553664479E+00 4.1259747345E+00 7.1160298135E+00 3.6848654777E+00 5.5915056797E+00 3.5766105870E+00 3.2516655421E+00 2.4872992715E+00 6.7230920933E+00 3.6467055423E+00 2.3888960696E+00 3.9683694976E+00 3.3116619287E+00 5.4789598840E+00 6.2734697153E+00 2.2490087670E+00 4.0184116931E+00 7.2890973596E+00 5.7395656826E+00 1.0889301538E+00 2.0990193517E+00 7.8286566454E-01 2.1354139335E-01 2.0162299628E+00 6.5813813418E-01 1.9507421481E+00 4.7773143268E+00 5.2853989674E-01 5.0208749448E+00 3.4133786655E+00 1.2114998631E+00 4.1574020324E+00 4.7066495510E+00 4.1240929194E-01 3.2855439625E+00 4.4232251787E+00 4.7171040256E+00 9.2803800601E-01 xcart 1.0873315982E+01 7.1169714975E+00 4.0001193406E+00 1.0385720070E+01 8.6623072098E+00 1.7934045025E+00 1.1193481424E+01 7.1534341799E+00 1.1158079083E+01 9.3322293055E+00 6.0177627766E+00 9.8514511181E+00 9.8272244806E+00 4.4941850131E+00 7.6285861298E+00 9.0144597631E+00 5.9677705332E+00 5.2956448092E+00 4.3698303842E+00 2.5377159562E-01 1.9889396067E+00 8.4709517165E+00 1.9943535565E+00 7.7969622794E+00 1.3447347501E+01 6.9633865894E+00 1.0566414405E+01 6.7588144935E+00 6.1447573504E+00 4.7003144336E+00 1.2704802823E+01 6.8912747622E+00 4.5143593316E+00 7.4991315446E+00 6.2581340900E+00 1.0353733674E+01 1.1855139665E+01 4.2500106401E+00 7.5936975892E+00 1.3774397766E+01 1.0846207262E+01 2.0577797686E+00 3.9665717224E+00 1.4794017048E+00 4.0353475146E-01 3.8101224506E+00 1.2437008312E+00 3.6863684157E+00 9.0278157284E+00 9.9879565514E-01 9.4880785931E+00 6.4503508657E+00 2.2894029513E+00 7.8563512656E+00 8.8942786548E+00 7.7934061642E-01 6.2087782866E+00 8.3586842118E+00 8.9140347487E+00 1.7537376723E+00 xred 6.3228900000E-01 6.5419000000E-01 3.4155500000E-01 4.7231200000E-01 7.9517200000E-01 1.5313200000E-01 6.6114600000E-01 6.6001300000E-01 9.5274600000E-01 5.4723700000E-01 5.5539100000E-01 8.4117800000E-01 7.0772600000E-01 4.1487100000E-01 6.5137600000E-01 5.1883800000E-01 5.4922800000E-01 4.5217500000E-01 4.3881800000E-01 2.3965900000E-02 1.6982800000E-01 7.4297800000E-01 1.8563200000E-01 6.6575300000E-01 9.1070400000E-01 6.4237600000E-01 9.0222600000E-01 2.7036300000E-01 5.6525600000E-01 4.0134200000E-01 8.3984500000E-01 6.3366600000E-01 3.8546400000E-01 3.3817800000E-01 5.7761300000E-01 8.8406600000E-01 9.3731100000E-01 3.9246200000E-01 6.4839700000E-01 6.7206800000E-01 9.9558200000E-01 1.7570600000E-01 3.1015900000E-01 1.3583800000E-01 3.4456300000E-02 3.0954800000E-01 1.1535500000E-01 3.1476500000E-01 8.7137000000E-01 9.4899900000E-02 8.1015100000E-01 5.1054400000E-01 2.1271600000E-01 6.7082400000E-01 8.7390200000E-01 7.3634900000E-02 5.3014400000E-01 2.4230500000E-01 8.1824800000E-01 1.4974500000E-01 znucl 7.00000 6.00000 8.00000 1.00000 ================================================================================ chkinp: machine precision is 2.2204460492503131E-16 chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== dtsetcopy : copying area algalch the actual size ( 4) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1) dtsetcopy : copying area nband the actual size ( 4) of the index ( 1) differs from its standard size ( 1) dtsetcopy : copying area mixalch the actual size ( 4) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area mixalch the actual size ( 4) of the index ( 2) differs from its standard size ( 0) dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1) getdim_nloc : deduce lmnmax = 8, lnmax = 4, lmnmaxso= 8, lnmaxso= 4. Unit cell volume ucvol= 1.2198439E+03 bohr^3 Angles (23,13,12)= 9.01725000E+01 8.99883000E+01 5.58840000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 54 48 ecut(hartree)= 18.150 => boxcut(ratio)= 2.13710 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 90 75 ecut(hartree)= 48.400 => boxcut(ratio)= 2.00535 - pspatm: opening atomic psp file N-GGA-hard-uspp.paw nitrogen - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1 7.00000 5.00000 20070614 znucl, zion, pspdat 7 11 1 0 481 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well pspatm: WARNING - Pseudopotential file pspxc= 11, not equal to input ixc= 27. These parameters must agree to get the same xc in ABINIT code as in psp construction. Action : check psp design or input file. Assume experienced user. Execution will continue. Pseudopotential format is: paw3 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.11028687 4 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 481 , AA= 0.35411E-03 BB= 0.16949E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 540 , AA= 0.35411E-03 BB= 0.16949E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 507 , AA= 0.35411E-03 BB= 0.16949E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 605 , AA= 0.35411E-03 BB= 0.16949E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) 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 pspatm: atomic psp has been read and splines computed - pspatm: opening atomic psp file C-GGA-hard.paw carbon - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1 6.00000 4.00000 20070613 znucl, zion, pspdat 7 11 1 0 472 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well pspatm: WARNING - Pseudopotential file pspxc= 11, not equal to input ixc= 27. These parameters must agree to get the same xc in ABINIT code as in psp construction. Action : check psp design or input file. Assume experienced user. Execution will continue. Pseudopotential format is: paw3 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.11201554 4 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 472 , AA= 0.41313E-03 BB= 0.16949E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 531 , AA= 0.41313E-03 BB= 0.16949E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 508 , AA= 0.41313E-03 BB= 0.16949E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) 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 pspatm: atomic psp has been read and splines computed - pspatm: opening atomic psp file O-GGA-hard-uspp.paw oxygen - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1 8.00000 6.00000 20070614 znucl, zion, pspdat 7 11 1 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well pspatm: WARNING - Pseudopotential file pspxc= 11, not equal to input ixc= 27. These parameters must agree to get the same xc in ABINIT code as in psp construction. Action : check psp design or input file. Assume experienced user. Execution will continue. Pseudopotential format is: paw3 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.11262345 4 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 506 , AA= 0.30984E-03 BB= 0.16949E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) 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 pspatm: atomic psp has been read and splines computed - pspatm: opening atomic psp file H-GGA-hard-uspp.paw hydrogen - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1 1.00000 1.00000 20070614 znucl, zion, pspdat 7 11 0 0 347 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well pspatm: WARNING - Pseudopotential file pspxc= 11, not equal to input ixc= 27. These parameters must agree to get the same xc in ABINIT code as in psp construction. Action : check psp design or input file. Assume experienced user. Execution will continue. Pseudopotential format is: paw3 basis_size (lnmax)= 1 (lmn_size= 1), orbitals= 0 Spheres core radius: rc_sph= 0.79976805 3 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 347 , AA= 0.24788E-02 BB= 0.16949E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 344 , AA= 0.24788E-02 BB= 0.16949E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 490 , AA= 0.24788E-02 BB= 0.16949E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) 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 1 Radial grid used for Vloc is grid 3 pspatm: atomic psp has been read and splines computed 1.36016242E+03 ecore*ucvol(ha*bohr**3) wfconv: 32 bands initialized randomly with npw= 4510, for ikpt= 1 wfconv: 32 bands initialized randomly with npw= 4497, for ikpt= 2 wfconv: 32 bands initialized randomly with npw= 4499, for ikpt= 3 wfconv: 32 bands initialized randomly with npw= 4511, for ikpt= 4 setup2: Arith. and geom. avg. npw (full set) are 4504.250 4504.246 initro : for itypat= 1, take decay length= 0.6000, initro : indeed, coreel= 2.0000, nval= 5 and densty= 0.0000E+00. initro : for itypat= 2, take decay length= 0.7000, initro : indeed, coreel= 2.0000, nval= 4 and densty= 0.0000E+00. initro : for itypat= 3, take decay length= 0.5000, initro : indeed, coreel= 2.0000, nval= 6 and densty= 0.0000E+00. initro : for itypat= 4, take decay length= 0.6000, initro : indeed, coreel= 0.0000, nval= 1 and densty= 0.0000E+00. ================================================================================ Inverse hessian has been initialized. BROYDEN STEP NUMBER 0 ------------------------------------------------------ Unit cell characteristics (before scfcv) : acell= 9.5538884100E+00 1.3168367584E+01 1.1711577709E+01 rprim= 1.0000000000E+00 5.5511151231E-17 9.4867690092E-20 5.6087021077E-01 8.2790374240E-01 2.3273146856E-19 2.0420352106E-04 -3.7748592297E-03 9.9999285434E-01 ucvol= 1.2198438815E+03 Bohr^3 xred= 6.3228900000E-01 6.5419000000E-01 3.4155500000E-01 4.7231200000E-01 7.9517200000E-01 1.5313200000E-01 6.6114600000E-01 6.6001300000E-01 9.5274600000E-01 5.4723700000E-01 5.5539100000E-01 8.4117800000E-01 7.0772600000E-01 4.1487100000E-01 6.5137600000E-01 5.1883800000E-01 5.4922800000E-01 4.5217500000E-01 4.3881800000E-01 2.3965900000E-02 1.6982800000E-01 7.4297800000E-01 1.8563200000E-01 6.6575300000E-01 9.1070400000E-01 6.4237600000E-01 9.0222600000E-01 2.7036300000E-01 5.6525600000E-01 4.0134200000E-01 8.3984500000E-01 6.3366600000E-01 3.8546400000E-01 3.3817800000E-01 5.7761300000E-01 8.8406600000E-01 9.3731100000E-01 3.9246200000E-01 6.4839700000E-01 6.7206800000E-01 9.9558200000E-01 1.7570600000E-01 3.1015900000E-01 1.3583800000E-01 3.4456300000E-02 3.0954800000E-01 1.1535500000E-01 3.1476500000E-01 8.7137000000E-01 9.4899900000E-02 8.1015100000E-01 5.1054400000E-01 2.1271600000E-01 6.7082400000E-01 8.7390200000E-01 7.3634900000E-02 5.3014400000E-01 2.4230500000E-01 8.1824800000E-01 1.4974500000E-01 Cartesian coordinates (bohr) 1.08733159818087E+01 7.11697149749676E+00 4.00011934056509E+00 1.03857200695232E+01 8.66230720977578E+00 1.79340450252350E+00 1.11934814244168E+01 7.15343417992125E+00 1.11580790831521E+01 9.33222930546332E+00 6.01776277656531E+00 9.85145111814455E+00 9.82722448059118E+00 4.49418501311280E+00 7.62858612984710E+00 9.01445976310265E+00 5.96777053317048E+00 5.29564480924015E+00 4.36983038423849E+00 2.53771595621906E-01 1.98893960670899E+00 8.47095171650949E+00 1.99435355645654E+00 7.79696227939638E+00 1.34473475009997E+01 6.96338658938476E+00 1.05664144051783E+01 6.75881449349633E+00 6.14475735040441E+00 4.70031443363755E+00 1.27048028225236E+01 6.89127476218050E+00 4.51435933156178E+00 7.49913154461878E+00 6.25813409003043E+00 1.03537336737451E+01 1.18551396647914E+01 4.25001064009867E+00 7.59369758915660E+00 1.37743977655024E+01 1.08462072618346E+01 2.05777976856825E+00 3.96657172241077E+00 1.47940170481759E+00 4.03534751458222E-01 3.81012245064054E+00 1.24370083121327E+00 3.68636841572505E+00 9.02781572840564E+00 9.98795655138954E-01 9.48807859313478E+00 6.45035086569644E+00 2.28940295133742E+00 7.85635126558017E+00 8.89427865480010E+00 7.79340616419153E-01 6.20877828661428E+00 8.35868421181927E+00 8.91403474874762E+00 1.75373767227217E+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 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 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 90 75 ecut(hartree)= 40.000 => boxcut(ratio)= 2.20588 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 48.659270 Hartrees makes boxcut=2 ewald : nr and ng are 4 and 15 xchcth : BUG - Order must be 1 ; argument was 2. Action : contact ABINIT group. .Delivered 5 WARNINGs and 1 COMMENTs to log file. leave_new : decision taken to exit ... ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 5.8.3 Build target : x86_64_linux_intel10.0 Build date : 20090629 === Compiler Suite === C compiler : gnu3.4 CFLAGS : -g -O3 -fschedule-insns2 -march=nocona -mmmx -msse -msse2 -msse3 -mfpmath=sse C++ compiler : gnu3.4 CXXFLAGS : -g -O3 -fschedule-insns2 -march=nocona -mmmx -msse -msse2 -msse3 -mfpmath=sse Fortran compiler : intel10.0 FCFLAGS : -g -extend_source -vec-report0 FC_LDFLAGS : -i-static -static-libcxa === Optimizations === Debug level : symbols Optimization level : standard Architecture : intel_xeon === MPI === Parallel build : yes Parallel I/O : no MPI CPPFLAGS : -DMPI=1 -DMPI1=1 === Linear algebra === Library type : abinit Use ScaLAPACK : no === Plug-ins === BigDFT : yes ETSF I/O : yes LibXC : yes FoX : no NetCDF : yes Wannier90 : yes XMLF90 : no === Experimental features === Bindings : no Error handlers : no Exports : no GW double-precision : no Macroave build : yes ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 598,1 Bot
matthieu verstraete wrote: 8702bdd10907130120t7162d6adm709344fe7fc69aba@mail.gmail.com" type="cite">we need the log and the actual bug to see what is happening (platform, compiler... http://wwwold.abinit.org/community/?text=netiquette). You might also check that the libxc is properly built in plugins/libxc/libx-version-... Matthieu On Mon, Jul 13, 2009 at 9:46 AM, <xenophon.krokidis@scienomics.com> wrote: |
begin:vcard fn:Xenophon Krokidis n:Krokidis;Xenophon org:Scienomics adr:;;17 square Edouard VII;Paris;;75009;France email;internet:Xenophon.Krokidis@Scienomics.com title:Managing Director tel;work:+33 (0)1 53 43 51 05 tel;fax:+ 33 (0)1 53 43 92 92 tel;cell:+33 (0)6 76 68 06 47 version:2.1 end:vcard
- [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals, xenophon.krokidis, 07/13/2009
- RE : [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals, Marc.TORRENT, 07/13/2009
- Re: RE : [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals, Xenophon Krokidis, 07/16/2009
- Re: [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals, matthieu verstraete, 07/13/2009
- Re: [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals, Xenophon Krokidis, 07/27/2009
- RE : [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals, Marc.TORRENT, 07/13/2009
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