Version 4.4.3 of ABINIT (sequential version, prepared for a P6/Linux computer) Copyright (C) 1998-2004 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/Infos/copyright 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/Infos/contributors. Please read ~ABINIT/Infos/acknowledgments.htm for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . Starting date : Thu 28 Apr 2005. - input file -> gs.105 - output file -> gs_105.out - root for input files -> cui - root for output files -> cuo Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 5 ixc = 11 lmnmax = 4 lnmax = 4 mband = 7 mffmem = 1 P mgfft = 24 mkmem = 10 mpssoang= 4 mpw = 516 mqgrid = 1201 natom = 1 nfft = 13824 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 5.288 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.553 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 6.9335941252E+00 6.9335941252E+00 6.9335941252E+00 Bohr amu 6.35460000E+01 ecut 2.50000000E+01 Hartree ixc 11 kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kptrlen 2.77343765E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 7 ngfft 24 24 24 nkpt 10 nstep 25 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 occopt 3 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe 1.00000000E-06 Hartree tsmear 1.83746623E-03 Hartree typat 1 wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 znucl 29.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.4667971 3.4667971 G(1)= -0.1442253 0.1442253 0.1442253 R(2)= 3.4667971 0.0000000 3.4667971 G(2)= 0.1442253 -0.1442253 0.1442253 R(3)= 3.4667971 3.4667971 0.0000000 G(3)= 0.1442253 0.1442253 -0.1442253 Unit cell volume ucvol= 8.3332662E+01 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 25.000 => boxcut(ratio)= 2.17487 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is cu3.fhi - pspatm: opening atomic psp file cu3.fhi OPIUM generated Cu potential 29.00000 11.00000 50428 znucl, zion, pspdat 6 11 3 3 1131 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 38.11926188 --- l ekb(1:nproj) --> 0 1.525000 1 2.348030 2 -8.875455 pspatm: atomic psp has been read and splines computed 4.19311881E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 7 bands with npw= 498 for ikpt= 1 P newkpt: treating 7 bands with npw= 496 for ikpt= 2 P newkpt: treating 7 bands with npw= 494 for ikpt= 3 P newkpt: treating 7 bands with npw= 499 for ikpt= 4 P newkpt: treating 7 bands with npw= 504 for ikpt= 5 P newkpt: treating 7 bands with npw= 501 for ikpt= 6 P newkpt: treating 7 bands with npw= 490 for ikpt= 7 P newkpt: treating 7 bands with npw= 494 for ikpt= 8 P newkpt: treating 7 bands with npw= 516 for ikpt= 9 P newkpt: treating 7 bands with npw= 492 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 497.344 497.318 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -41.404263509082 -4.140E+01 1.349E+00 1.320E+03 0.000E+00 0.000E+00 ETOT 2 -42.138375264373 -7.341E-01 3.127E-02 2.357E+01 0.000E+00 0.000E+00 ETOT 3 -42.144156000545 -5.781E-03 3.617E-02 3.628E+01 0.000E+00 0.000E+00 ETOT 4 -42.146971699963 -2.816E-03 1.336E-03 1.111E+01 0.000E+00 0.000E+00 ETOT 5 -42.150646301537 -3.675E-03 1.133E-03 1.661E+01 0.000E+00 0.000E+00 ETOT 6 -42.151389589653 -7.433E-04 1.122E-04 6.630E+00 0.000E+00 0.000E+00 ETOT 7 -42.140933876574 1.046E-02 5.895E-04 2.180E+01 0.000E+00 0.000E+00 ETOT 8 -42.153926895842 -1.299E-02 2.620E-04 4.733E-02 0.000E+00 0.000E+00 ETOT 9 -42.153947174930 -2.028E-05 3.593E-05 5.057E-04 0.000E+00 0.000E+00 ETOT 10 -42.153947361384 -1.865E-07 1.190E-06 4.903E-04 0.000E+00 0.000E+00 ETOT 11 -42.153946228040 1.133E-06 1.012E-06 2.473E-02 0.000E+00 0.000E+00 ETOT 12 -42.153947343711 -1.116E-06 1.737E-07 6.046E-04 0.000E+00 0.000E+00 ETOT 13 -42.153947479935 -1.362E-07 6.719E-08 6.802E-04 0.000E+00 0.000E+00 ETOT 14 -42.153947481504 -1.569E-09 1.678E-08 1.128E-03 0.000E+00 0.000E+00 At SCF step 14, etot is converged : for the second time, diff in etot= 1.569E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.68688813E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.68688813E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.68688813E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.8043E-10; max= 1.6779E-08 -0.1250 -0.2500 0.0000 1 2.20295E-10 kpt; spin; max resid(k); each band: 1.69E-11 8.82E-11 9.01E-11 7.04E-11 6.76E-11 3.64E-11 2.20E-10 -0.1250 0.5000 0.0000 1 1.17561E-10 kpt; spin; max resid(k); each band: 9.74E-11 7.73E-11 5.65E-11 9.10E-11 5.27E-11 9.95E-11 1.18E-10 -0.2500 -0.3750 0.0000 1 5.85542E-10 kpt; spin; max resid(k); each band: 9.39E-11 1.43E-10 2.65E-10 1.74E-10 3.58E-11 1.42E-10 5.86E-10 -0.1250 -0.3750 0.1250 1 2.40865E-10 kpt; spin; max resid(k); each band: 9.91E-11 1.17E-10 2.41E-10 1.14E-10 3.81E-11 1.42E-10 2.05E-10 -0.1250 0.2500 0.0000 1 2.53281E-10 kpt; spin; max resid(k); each band: 3.33E-11 1.35E-10 1.02E-10 3.50E-11 4.00E-11 6.26E-11 2.53E-10 -0.2500 0.3750 0.0000 1 3.63946E-10 kpt; spin; max resid(k); each band: 1.10E-10 1.59E-10 1.32E-10 5.89E-11 3.60E-11 3.21E-10 3.64E-10 -0.3750 0.5000 0.0000 1 1.67790E-08 kpt; spin; max resid(k); each band: 9.69E-11 1.89E-10 6.64E-11 5.51E-11 2.21E-11 9.62E-11 1.68E-08 -0.2500 0.5000 0.1250 1 2.19633E-09 kpt; spin; max resid(k); each band: 3.49E-10 1.29E-10 9.44E-11 9.48E-11 3.78E-11 1.58E-10 2.20E-09 -0.1250 0.0000 0.0000 1 1.85353E-10 kpt; spin; max resid(k); each band: 6.33E-12 1.12E-10 4.32E-11 5.56E-11 2.94E-11 3.93E-11 1.85E-10 -0.3750 0.0000 0.0000 1 1.02142E-10 kpt; spin; max resid(k); each band: 6.95E-11 3.83E-11 3.90E-11 6.14E-11 3.30E-11 3.16E-11 1.02E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.933594125214 6.933594125214 6.933594125214 bohr = 3.669100000000 3.669100000000 3.669100000000 angstroms Fermi (or HOMO) energy (hartree) = 0.05293 Average Vxc (hartree)= -0.45533 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 7, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.19934 -0.06822 -0.04650 -0.04257 -0.02935 -0.01878 0.58691 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 2, nband= 7, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.11353 -0.06149 -0.04847 -0.04023 -0.00561 0.06119 0.21729 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 0.02210 0.00000 kpt# 3, nband= 7, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.12784 -0.08475 -0.04617 -0.02783 -0.00875 0.00357 0.48228 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 4, nband= 7, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.10566 -0.07312 -0.06277 -0.03488 -0.01384 0.05005 0.34322 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 1.65562 0.00000 kpt# 5, nband= 7, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.15722 -0.06653 -0.05211 -0.04413 -0.02751 -0.00220 0.44494 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 6, nband= 7, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.09237 -0.07570 -0.05807 -0.03523 -0.01233 0.13303 0.24573 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 7, nband= 7, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.11076 -0.09638 -0.02175 -0.01364 -0.00314 0.10507 0.36984 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 8, nband= 7, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.09296 -0.08393 -0.05637 -0.02466 -0.00507 0.17633 0.28559 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 9, nband= 7, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.24912 -0.05737 -0.05045 -0.05045 -0.02667 -0.02667 0.72476 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 10, nband= 7, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -0.13616 -0.05250 -0.05250 -0.03528 -0.01160 -0.01160 0.30421 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 ,Min el dens= 6.7923E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.9963E-02 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 1.1288E+00 el/bohr^3 at reduced coord. 0.1250 0.8333 0.9583 , next max= 1.1288E+00 el/bohr^3 at reduced coord. 0.0833 0.8333 0.9583 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.27439203141989E+01 Hartree energy = 8.65800595186394E+00 XC energy =-6.93287067060843E+00 Ewald energy =-4.00058253302107E+01 PspCore energy = 5.03178310292533E+00 Loc. psp. energy=-1.28386497706274E+01 NL psp energy=-3.88099736272119E+01 >>>>> Internal E=-4.21536100296702E+01 -kT*entropy =-3.37451834042213E-04 >>>>>>>>> Etotal=-4.21539474815043E+01 Other information on the energy : Total energy(eV)=-1.14706727311202E+03 ; Band energy (Ha)= -5.8339021298E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.68688813E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.68688813E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.68688813E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.8500E+00 GPa] - sigma(1 1)= 2.84998051E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.84998051E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.84998051E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.9335941252E+00 6.9335941252E+00 6.9335941252E+00 Bohr amu 6.35460000E+01 ecut 2.50000000E+01 Hartree etotal -4.2153947482E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ixc 11 kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kptrlen 2.77343765E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 7 ngfft 24 24 24 nkpt 10 nstep 25 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.022103 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.655615 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 occopt 3 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 strten 9.6868881272E-05 9.6868881272E-05 9.6868881272E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe 1.00000000E-06 Hartree tsmear 1.83746623E-03 Hartree typat 1 wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 znucl 29.00000 ================================================================================ - Total cpu time (s,m,h): 20.2 0.34 0.006 - Total wall clock time (s,m,h): 20.3 0.34 0.006 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - routine cpu % wall % number of calls - (-1=no count) - fourwf(pot) 12.838 63.6 12.882 63.4 5543 - nonlop(apply) 1.676 8.3 1.724 8.5 5543 - fourwf(den) 0.994 4.9 1.009 5.0 810 - cgwf-O(npw) 0.531 2.6 0.525 2.6 -1 - pspini 0.529 2.6 0.528 2.6 1 - projbd 0.523 2.6 0.609 3.0 8846 - timing timab 0.420 2.1 0.419 2.1 10 - fourdp 0.381 1.9 0.369 1.8 191 - getghc-other 0.377 1.9 0.320 1.6 -1 - vtorho(4)-mkrho 0.326 1.6 0.324 1.6 28 - xc:pot/=fourdp 0.313 1.5 0.322 1.6 15 - nonlop(forces) 0.291 1.4 0.282 1.4 980 - vtowfk(ssdiag) 0.240 1.2 0.244 1.2 -1 - forces 0.141 0.7 0.140 0.7 14 - invars2 0.123 0.6 0.123 0.6 1 - vtorho-kpt loop 0.088 0.4 0.103 0.5 14 - 41 others 0.320 1.6 0.299 1.5 - subtotal 20.111 99.6 20.222 99.5 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 20.2 wall= 20.3