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 : Sun 20 Feb 2005. - input file -> gs.lda096 - output file -> gs_lda096.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 = 2 lmnmax = 4 lnmax = 4 mband = 6 mffmem = 1 P mgfft = 36 mkmem = 10 mpssoang= 4 mpw = 1696 mqgrid = 1201 natom = 1 nfft = 46656 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 12.741 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 1.555 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 1.0401997455E+01 1.0401997455E+01 1.0401997455E+01 Bohr amu 4.00780000E+01 ecut 2.50000000E+01 Hartree ixc 2 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 4.16079898E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 6 ngfft 36 36 36 nkpt 10 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 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 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 20.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2009987 5.2009987 G(1)= -0.0961354 0.0961354 0.0961354 R(2)= 5.2009987 0.0000000 5.2009987 G(2)= 0.0961354 -0.0961354 0.0961354 R(3)= 5.2009987 5.2009987 0.0000000 G(3)= 0.0961354 0.0961354 -0.0961354 Unit cell volume ucvol= 2.8137806E+02 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= 36 36 36 ecut(hartree)= 25.000 => boxcut(ratio)= 2.17453 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ca.fhi - pspatm: opening atomic psp file ca.fhi OPIUM generated Ca potential 20.00000 10.00000 50216 znucl, zion, pspdat 6 2 3 3 1122 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 32.42387401 --- l ekb(1:nproj) --> 0 -0.890000 1 -2.513234 2 -4.155162 pspatm: atomic psp has been read and splines computed 3.24238740E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 1676 for ikpt= 1 P newkpt: treating 6 bands with npw= 1685 for ikpt= 2 P newkpt: treating 6 bands with npw= 1677 for ikpt= 3 P newkpt: treating 6 bands with npw= 1677 for ikpt= 4 P newkpt: treating 6 bands with npw= 1672 for ikpt= 5 P newkpt: treating 6 bands with npw= 1680 for ikpt= 6 P newkpt: treating 6 bands with npw= 1679 for ikpt= 7 P newkpt: treating 6 bands with npw= 1680 for ikpt= 8 P newkpt: treating 6 bands with npw= 1696 for ikpt= 9 P newkpt: treating 6 bands with npw= 1673 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 1678.688 1678.681 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -36.487735292076 -3.649E+01 4.125E-02 9.028E+02 0.000E+00 0.000E+00 ETOT 2 -36.729208467544 -2.415E-01 1.063E-02 8.949E+01 0.000E+00 0.000E+00 ETOT 3 -36.753486101484 -2.428E-02 1.425E-03 6.171E+00 0.000E+00 0.000E+00 ETOT 4 -36.754035298321 -5.492E-04 1.017E-03 8.554E-01 0.000E+00 0.000E+00 ETOT 5 -36.754112839716 -7.754E-05 1.368E-04 1.116E-01 0.000E+00 0.000E+00 ETOT 6 -36.754119586697 -6.747E-06 5.379E-04 3.302E-03 0.000E+00 0.000E+00 ETOT 7 -36.754120806774 -1.220E-06 4.490E-05 9.636E-05 0.000E+00 0.000E+00 ETOT 8 -36.754120837810 -3.104E-08 2.187E-04 2.522E-04 0.000E+00 0.000E+00 ETOT 9 -36.754120856592 -1.878E-08 1.832E-05 4.890E-06 0.000E+00 0.000E+00 At SCF step 9, etot is converged : for the second time, diff in etot= 1.878E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.29036786E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.29036786E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.29036786E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.4156E-07; max= 1.8317E-05 -0.1250 -0.2500 0.0000 1 8.00676E-08 kpt; spin; max resid(k); each band: 1.25E-10 1.22E-10 6.10E-12 2.27E-11 2.30E-10 8.01E-08 -0.1250 0.5000 0.0000 1 4.72618E-10 kpt; spin; max resid(k); each band: 7.83E-11 4.22E-10 3.99E-11 6.10E-12 3.06E-10 4.73E-10 -0.2500 -0.3750 0.0000 1 2.32101E-08 kpt; spin; max resid(k); each band: 8.73E-11 1.98E-10 4.11E-11 7.38E-12 4.16E-10 2.32E-08 -0.1250 -0.3750 0.1250 1 1.66045E-08 kpt; spin; max resid(k); each band: 7.52E-11 2.71E-10 8.35E-11 1.14E-11 4.48E-10 1.66E-08 -0.1250 0.2500 0.0000 1 8.97304E-08 kpt; spin; max resid(k); each band: 1.08E-10 2.10E-10 5.03E-11 5.26E-12 2.69E-10 8.97E-08 -0.2500 0.3750 0.0000 1 2.28150E-08 kpt; spin; max resid(k); each band: 5.55E-11 3.12E-10 1.01E-10 6.83E-12 4.34E-10 2.28E-08 -0.3750 0.5000 0.0000 1 1.92689E-06 kpt; spin; max resid(k); each band: 4.10E-11 1.03E-10 4.66E-11 8.19E-12 3.57E-10 1.93E-06 -0.2500 0.5000 0.1250 1 7.00259E-09 kpt; spin; max resid(k); each band: 3.26E-11 1.60E-10 1.57E-10 2.68E-11 2.62E-09 7.00E-09 -0.1250 0.0000 0.0000 1 1.83170E-05 kpt; spin; max resid(k); each band: 1.45E-10 5.39E-11 5.26E-12 5.12E-12 1.72E-10 1.83E-05 -0.3750 0.0000 0.0000 1 3.75350E-10 kpt; spin; max resid(k); each band: 9.70E-11 3.75E-10 5.37E-12 5.38E-12 2.48E-10 3.74E-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= 10.401997455027 10.401997455027 10.401997455027 bohr = 5.504500000000 5.504500000000 5.504500000000 angstroms Fermi (or HOMO) energy (hartree) = 0.06456 Average Vxc (hartree)= -0.29395 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -1.44648 -0.77335 -0.77171 -0.77162 -0.04743 0.11661 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -1.44614 -0.77629 -0.77234 -0.77204 0.02950 0.06765 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 0.31356 kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -1.44620 -0.77495 -0.77258 -0.77242 -0.00270 0.09566 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -1.44614 -0.77542 -0.77310 -0.77214 0.01706 0.08853 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -1.44634 -0.77459 -0.77222 -0.77153 -0.02418 0.10413 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) -1.44605 -0.77553 -0.77383 -0.77225 0.04880 0.07454 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 1.99962 0.00871 kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -1.44600 -0.77594 -0.77336 -0.77293 0.04288 0.08309 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 1.99998 0.00008 kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -1.44600 -0.77536 -0.77408 -0.77283 0.06010 0.07889 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 1.83819 0.00082 kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -1.44668 -0.77191 -0.77120 -0.77120 -0.07264 0.13516 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -1.44625 -0.77583 -0.77174 -0.77174 -0.00434 0.08611 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 0.00002 ,Min el dens= 7.3461E-03 el/bohr^3 at reduced coord. 0.2500 0.2500 0.2500 , next min= 7.3461E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 7.5359E-01 el/bohr^3 at reduced coord. 0.0833 0.9167 0.9444 , next max= 7.5359E-01 el/bohr^3 at reduced coord. 0.0556 0.9167 0.9444 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.30095171214370E+01 Hartree energy = 9.90729840185419E+00 XC energy =-4.96430866100919E+00 Ewald energy =-2.20383733698088E+01 PspCore energy = 1.15232415326788E+00 Loc. psp. energy=-2.58898031394891E+01 NL psp energy=-7.93041915070957E+00 >>>>> Internal E=-3.67537646444576E+01 -kT*entropy =-3.56212134647649E-04 >>>>>>>>> Etotal=-3.67541208565922E+01 Other information on the energy : Total energy(eV)=-1.00013051458820E+03 ; Band energy (Ha)= -7.4997885669E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.29036786E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.29036786E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.29036786E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.5565E+00 GPa] - sigma(1 1)= 1.55647976E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.55647976E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.55647976E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0401997455E+01 1.0401997455E+01 1.0401997455E+01 Bohr amu 4.00780000E+01 ecut 2.50000000E+01 Hartree etotal -3.6754120857E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ixc 2 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 4.16079898E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 6 ngfft 36 36 36 nkpt 10 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.313557 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000004 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999625 0.008712 2.000000 2.000000 2.000000 2.000000 1.999985 0.000084 2.000000 2.000000 2.000000 2.000000 1.838192 0.000819 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000016 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 5.2903678562E-05 5.2903678562E-05 5.2903678562E-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 20.00000 ================================================================================ - Total cpu time (s,m,h): 43.5 0.73 0.012 - Total wall clock time (s,m,h): 43.5 0.73 0.012 - 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) 30.322 69.7 30.358 69.7 3118 - nonlop(apply) 3.781 8.7 3.722 8.6 3118 - fourwf(den) 2.898 6.7 2.886 6.6 531 - cgwf-O(npw) 0.984 2.3 1.006 2.3 -1 - projbd 0.949 2.2 1.001 2.3 4916 - nonlop(forces) 0.635 1.5 0.628 1.4 540 - pspini 0.529 1.2 0.529 1.2 1 - timing timab 0.430 1.0 0.429 1.0 10 - getghc-other 0.428 1.0 0.392 0.9 -1 - fourdp 0.359 0.8 0.368 0.8 46 - forces 0.299 0.7 0.299 0.7 9 - vtowfk(ssdiag) 0.295 0.7 0.319 0.7 -1 - vtorho-kpt loop 0.225 0.5 0.210 0.5 9 - 44 others 1.090 2.5 1.106 2.5 - subtotal 43.225 99.4 43.253 99.4 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 43.5 wall= 43.5