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 : Mon 14 Feb 2005. - input file -> gs.094 - output file -> gs_094.out - root for input files -> abi - root for output files -> abo 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 = 6 mffmem = 1 P mgfft = 24 mkmem = 10 mpssoang= 4 mpw = 546 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 5.240 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.502 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.1083937918E+00 7.1083937918E+00 7.1083937918E+00 Bohr amu 1.92220000E+02 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 2.84335752E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 6 ngfft 24 24 24 nkpt 10 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 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 77.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.5541969 3.5541969 G(1)= -0.1406788 0.1406788 0.1406788 R(2)= 3.5541969 0.0000000 3.5541969 G(2)= 0.1406788 -0.1406788 0.1406788 R(3)= 3.5541969 3.5541969 0.0000000 G(3)= 0.1406788 0.1406788 -0.1406788 Unit cell volume ucvol= 8.9795474E+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)= 2.12139 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ir.optgga1.fhi - pspatm: opening atomic psp file ir.optgga1.fhi OPIUM generated Ir potential 77.00000 9.00000 50214 znucl, zion, pspdat 6 11 3 3 1156 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 77.30936705 --- l ekb(1:nproj) --> 0 0.450000 1 6.555025 2 -6.303871 pspatm: atomic psp has been read and splines computed 6.95784303E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 545 for ikpt= 1 P newkpt: treating 6 bands with npw= 543 for ikpt= 2 P newkpt: treating 6 bands with npw= 541 for ikpt= 3 P newkpt: treating 6 bands with npw= 534 for ikpt= 4 P newkpt: treating 6 bands with npw= 536 for ikpt= 5 P newkpt: treating 6 bands with npw= 532 for ikpt= 6 P newkpt: treating 6 bands with npw= 530 for ikpt= 7 P newkpt: treating 6 bands with npw= 534 for ikpt= 8 P newkpt: treating 6 bands with npw= 537 for ikpt= 9 P newkpt: treating 6 bands with npw= 546 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 536.625 536.603 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -20.130124485470 -2.013E+01 6.958E-01 2.168E+02 0.000E+00 0.000E+00 ETOT 2 -20.299495524636 -1.694E-01 1.702E-01 8.908E+00 0.000E+00 0.000E+00 ETOT 3 -20.303720487632 -4.225E-03 2.161E-01 1.105E+00 0.000E+00 0.000E+00 ETOT 4 -20.303932378571 -2.119E-04 1.983E-02 2.191E-02 0.000E+00 0.000E+00 ETOT 5 -20.303940594392 -8.216E-06 1.222E-03 7.031E-03 0.000E+00 0.000E+00 ETOT 6 -20.303941115572 -5.212E-07 7.686E-04 1.780E-05 0.000E+00 0.000E+00 ETOT 7 -20.303941143584 -2.801E-08 4.075E-04 1.566E-07 0.000E+00 0.000E+00 At SCF step 7, etot is converged : for the second time, diff in etot= 2.801E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.99944141E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.99944141E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.99944141E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.9171E-06; max= 4.0748E-04 -0.1250 -0.2500 0.0000 1 9.01869E-11 kpt; spin; max resid(k); each band: 2.23E-12 3.59E-11 1.93E-11 9.69E-12 9.02E-11 2.17E-11 -0.1250 0.5000 0.0000 1 1.02189E-06 kpt; spin; max resid(k); each band: 4.49E-12 2.61E-10 4.90E-10 5.65E-11 1.02E-06 4.50E-08 -0.2500 -0.3750 0.0000 1 5.84996E-10 kpt; spin; max resid(k); each band: 2.75E-12 5.49E-12 2.33E-11 4.85E-11 3.70E-10 5.85E-10 -0.1250 -0.3750 0.1250 1 1.15201E-07 kpt; spin; max resid(k); each band: 6.13E-12 2.31E-11 4.03E-11 2.89E-10 6.70E-09 1.15E-07 -0.1250 0.2500 0.0000 1 5.22087E-09 kpt; spin; max resid(k); each band: 4.06E-12 4.24E-12 3.00E-11 4.59E-11 3.23E-10 5.22E-09 -0.2500 0.3750 0.0000 1 6.53216E-07 kpt; spin; max resid(k); each band: 2.58E-11 9.13E-11 5.69E-11 3.09E-09 1.90E-07 6.53E-07 -0.3750 0.5000 0.0000 1 6.74468E-08 kpt; spin; max resid(k); each band: 3.77E-11 1.11E-11 4.82E-11 2.66E-09 6.74E-08 7.88E-09 -0.2500 0.5000 0.1250 1 4.07480E-04 kpt; spin; max resid(k); each band: 7.21E-11 1.90E-11 9.10E-11 2.56E-08 2.27E-06 4.07E-04 -0.1250 0.0000 0.0000 1 4.01548E-11 kpt; spin; max resid(k); each band: 1.02E-12 1.66E-12 1.66E-12 1.53E-12 4.02E-11 7.32E-12 -0.3750 0.0000 0.0000 1 3.12408E-06 kpt; spin; max resid(k); each band: 7.00E-12 7.93E-11 3.31E-09 4.75E-11 2.17E-10 3.12E-06 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= 7.108393791776 7.108393791776 7.108393791776 bohr = 3.761600000000 3.761600000000 3.761600000000 angstroms Fermi (or HOMO) energy (hartree) = -0.09024 Average Vxc (hartree)= -0.49547 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.42761 -0.29087 -0.22196 -0.20513 -0.16181 -0.11157 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 1.99998 kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.38626 -0.26978 -0.22792 -0.19195 -0.05099 0.01157 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.37348 -0.33579 -0.22541 -0.15173 -0.07757 -0.06614 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 0.00203 0.00000 kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.34965 -0.28974 -0.27082 -0.18033 -0.09473 0.02463 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 1.84018 0.00000 kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.39234 -0.27427 -0.23953 -0.21337 -0.15129 -0.06006 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.34473 -0.29588 -0.24096 -0.18235 -0.08531 0.09133 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 0.12786 0.00000 kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.38934 -0.36539 -0.14273 -0.09232 -0.03900 0.05056 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 1.51371 0.00000 0.00000 kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.34895 -0.31868 -0.24225 -0.14447 -0.05135 0.15624 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.48613 -0.25621 -0.23239 -0.23239 -0.14412 -0.14412 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -0.40629 -0.24128 -0.24128 -0.19237 -0.08114 -0.08114 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 0.01407 0.01406 ,Min el dens= 1.1578E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 3.8964E-03 el/bohr^3 at reduced coord. 0.0417 0.0000 0.0000 ,Max el dens= 3.1497E-01 el/bohr^3 at reduced coord. 0.1667 0.8333 0.8750 , next max= 3.1497E-01 el/bohr^3 at reduced coord. 0.1250 0.8333 0.8750 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.52482604643904E+01 Hartree energy = 8.16180444715990E-01 XC energy =-3.86598781126827E+00 Ewald energy =-2.61222041773264E+01 PspCore energy = 7.74854539405458E+00 Loc. psp. energy= 5.40997585439827E-01 NL psp energy=-1.46692557085198E+01 >>>>> Internal E=-2.03034638085137E+01 -kT*entropy =-4.77335070826257E-04 >>>>>>>>> Etotal=-2.03039411435845E+01 Other information on the energy : Total energy(eV)=-5.52498349323447E+02 ; Band energy (Ha)= -2.2897895073E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.99944141E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.99944141E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.99944141E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.8826E+00 GPa] - sigma(1 1)= -5.88255896E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -5.88255896E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -5.88255896E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.1083937918E+00 7.1083937918E+00 7.1083937918E+00 Bohr amu 1.92220000E+02 ecut 2.50000000E+01 Hartree etotal -2.0303941144E+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 2.84335752E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 6 ngfft 24 24 24 nkpt 10 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 1.999982 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.002028 0.000004 2.000000 2.000000 2.000000 2.000000 1.840183 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.127865 0.000000 2.000000 2.000000 2.000000 1.513709 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.014073 0.014064 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 -1.9994414114E-04 -1.9994414114E-04 -1.9994414114E-04 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 77.00000 ================================================================================ - Total cpu time (s,m,h): 10.8 0.18 0.003 - Total wall clock time (s,m,h): 10.8 0.18 0.003 - 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) 6.412 59.3 6.453 59.7 2696 - nonlop(apply) 0.900 8.3 0.879 8.1 2696 - pspini 0.537 5.0 0.537 5.0 1 - fourwf(den) 0.486 4.5 0.493 4.6 379 - timing timab 0.426 3.9 0.425 3.9 10 - projbd 0.303 2.8 0.277 2.6 4312 - cgwf-O(npw) 0.268 2.5 0.272 2.5 -1 - fourdp 0.213 2.0 0.206 1.9 100 - xc:pot/=fourdp 0.166 1.5 0.173 1.6 8 - nonlop(forces) 0.143 1.3 0.136 1.3 420 - vtorho(4)-mkrho 0.141 1.3 0.136 1.3 14 - getghc-other 0.135 1.2 0.161 1.5 -1 - vtowfk(ssdiag) 0.127 1.2 0.125 1.2 -1 - invars2 0.123 1.1 0.124 1.1 1 - forces 0.078 0.7 0.080 0.7 7 - vtorho-kpt loop 0.066 0.6 0.061 0.6 7 - 41 others 0.207 1.9 0.196 1.8 - subtotal 10.730 99.3 10.734 99.3 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 10.8 wall= 10.8