.Version 5.2.0 of ABINIT .(sequential version, prepared for a x86_64_linux_pgi 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 : Thu 20 Jul 2006. - input file -> /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/tutorial/Input/t44.in - output file -> t44.out - root for input files -> t44i - root for output files -> t44o Symmetries : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 4 mffmem = 1 P mgfft = 18 mkmem = 12 mpssoang= 3 mpw = 152 mqgrid = 3001 natom = 2 nfft = 2592 nkpt = 12 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 32 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.898 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.113 Mbytes ; DEN or POT disk file : 0.022 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.5055909000E+00 7.5055909000E+00 7.5055909000E+00 Bohr amu 2.69815390E+01 ecut 6.00000000E+00 Hartree kpt 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 5.00000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 1.25000000E-01 3.75000000E-01 5.00000000E-01 1.25000000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 1.25000000E-01 5.00000000E-01 3.75000000E-01 2.50000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 3.75000000E-01 kptrlen 3.00223636E+01 kptopt 1 kptrlatt 4 -4 0 4 4 0 0 0 4 P mkmem 12 natom 2 nband 4 ngfft 12 12 18 nkpt 12 nstep 10 nsym 32 ntypat 1 occ 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 0.000000 occopt 4 rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk -5.00000000E-01 5.00000000E-01 5.00000000E-01 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 toldfe 1.00000000E-06 Hartree typat 1 1 wtk 0.06250 0.06250 0.12500 0.06250 0.12500 0.06250 0.06250 0.06250 0.12500 0.06250 0.12500 0.06250 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 0.0000000000E+00 1.9858938289E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 0.0000000000E+00 3.7527954500E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 13.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.7527955 -3.7527954 0.0000000 G(1)= 0.1332340 -0.1332340 0.0000000 R(2)= 3.7527955 3.7527955 0.0000000 G(2)= 0.1332340 0.1332340 0.0000000 R(3)= 0.0000000 0.0000000 7.5055909 G(3)= 0.0000000 0.0000000 0.1332340 Unit cell volume ucvol= 2.1140958E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 18 ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/13al.981214.fhi - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/13al.981214.fhi Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local 13.00000 3.00000 981214 znucl, zion, pspdat 6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well No XC core correction. 1.024700 amesh (Hamman grid) pspatm: epsatm= 1.36305739 --- l ekb(1:nproj) --> 0 1.768744 1 0.900554 pspatm: atomic psp has been read and splines computed 1.63566886E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 4 bands with npw= 141 for ikpt= 1 P newkpt: treating 4 bands with npw= 150 for ikpt= 2 P newkpt: treating 4 bands with npw= 144 for ikpt= 3 P newkpt: treating 4 bands with npw= 152 for ikpt= 4 P newkpt: treating 4 bands with npw= 152 for ikpt= 5 P newkpt: treating 4 bands with npw= 152 for ikpt= 6 P newkpt: treating 4 bands with npw= 146 for ikpt= 7 P newkpt: treating 4 bands with npw= 148 for ikpt= 8 P newkpt: treating 4 bands with npw= 150 for ikpt= 9 P newkpt: treating 4 bands with npw= 148 for ikpt= 10 P newkpt: treating 4 bands with npw= 152 for ikpt= 11 P newkpt: treating 4 bands with npw= 150 for ikpt= 12 setup2: Arith. and geom. avg. npw (full set) are 148.938 148.899 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -4.1958117089209 -4.196E+00 6.635E-03 2.961E-01 0.000E+00 0.000E+00 ETOT 2 -4.1962857172602 -4.740E-04 2.173E-04 7.876E-03 0.000E+00 0.000E+00 ETOT 3 -4.1962969544832 -1.124E-05 9.987E-06 9.929E-04 0.000E+00 0.000E+00 ETOT 4 -4.1962972424923 -2.880E-07 1.217E-05 2.584E-05 0.000E+00 0.000E+00 ETOT 5 -4.1962972595743 -1.708E-08 4.726E-07 6.171E-06 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 1.708E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.60109790E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.60109790E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.63320012E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.0025E-08; max= 4.7257E-07 0.0000 0.1250 0.1250 1 1.11828E-10 kpt; spin; max resid(k); each band: 1.42E-11 8.28E-11 1.12E-10 9.26E-11 0.0000 0.3750 0.1250 1 4.65969E-09 kpt; spin; max resid(k); each band: 7.10E-11 8.03E-11 7.25E-11 4.66E-09 0.1250 0.2500 0.1250 1 2.03165E-10 kpt; spin; max resid(k); each band: 6.61E-12 1.11E-10 1.79E-10 2.03E-10 0.1250 0.5000 0.1250 1 7.71614E-11 kpt; spin; max resid(k); each band: 7.72E-11 7.72E-11 7.31E-11 7.31E-11 0.2500 0.3750 0.1250 1 1.98232E-10 kpt; spin; max resid(k); each band: 7.51E-12 1.01E-10 1.83E-10 1.98E-10 0.3750 0.5000 0.1250 1 8.26199E-11 kpt; spin; max resid(k); each band: 4.39E-11 4.39E-11 8.26E-11 8.26E-11 0.0000 0.1250 0.3750 1 4.72571E-07 kpt; spin; max resid(k); each band: 5.35E-11 6.24E-11 1.01E-10 4.73E-07 0.0000 0.3750 0.3750 1 9.88961E-11 kpt; spin; max resid(k); each band: 9.71E-11 9.89E-11 9.81E-11 9.68E-11 0.1250 0.2500 0.3750 1 7.79804E-11 kpt; spin; max resid(k); each band: 7.12E-11 7.80E-11 7.30E-11 7.24E-11 0.1250 0.5000 0.3750 1 9.84967E-11 kpt; spin; max resid(k); each band: 9.84E-11 9.84E-11 9.85E-11 9.85E-11 0.2500 0.3750 0.3750 1 8.11765E-11 kpt; spin; max resid(k); each band: 7.74E-11 8.12E-11 7.24E-11 7.28E-11 0.3750 0.5000 0.3750 1 8.60611E-11 kpt; spin; max resid(k); each band: 6.36E-11 6.36E-11 8.61E-11 8.61E-11 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.98589382893393 0.00000000000000 1.98589382893393 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 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 2 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= 7.505590900000 7.505590900000 7.505590900000 bohr = 3.971787657868 3.971787657868 3.971787657868 angstroms Fermi (or HOMO) energy (hartree) = 0.29198 Average Vxc (hartree)= -0.34963 Eigenvalues (hartree) for nkpt= 12 k points: kpt# 1, nband= 4, wtk= 0.06250, kpt= 0.0000 0.1250 0.1250 (reduced coord) -0.11517 0.13416 0.30478 0.37416 occupation numbers for kpt# 1 2.00000 2.00000 0.37403 0.00401 kpt# 2, nband= 4, wtk= 0.06250, kpt= 0.0000 0.3750 0.1250 (reduced coord) -0.03009 0.13548 0.21579 0.37478 occupation numbers for kpt# 2 2.00000 2.00000 2.04789 0.00390 kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.1250 0.2500 0.1250 (reduced coord) -0.07242 0.17439 0.25512 0.34593 occupation numbers for kpt# 3 2.00000 2.00072 2.07737 0.00106 kpt# 4, nband= 4, wtk= 0.06250, kpt= 0.1250 0.5000 0.1250 (reduced coord) 0.05351 0.05351 0.29540 0.29540 occupation numbers for kpt# 4 2.00000 2.00000 0.70043 0.70043 kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.2500 0.3750 0.1250 (reduced coord) 0.01185 0.17439 0.25512 0.34593 occupation numbers for kpt# 5 2.00000 2.00072 2.07737 0.00106 kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.3750 0.5000 0.1250 (reduced coord) 0.13416 0.13416 0.30478 0.30478 occupation numbers for kpt# 6 2.00000 2.00000 0.37403 0.37403 kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.0000 0.1250 0.3750 (reduced coord) -0.07242 0.01185 0.41184 0.49055 occupation numbers for kpt# 7 2.00000 2.00000 0.00015 0.00000 kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.0000 0.3750 0.3750 (reduced coord) 0.01192 0.09468 0.17738 0.25786 occupation numbers for kpt# 8 2.00000 2.00000 2.00106 2.03986 kpt# 9, nband= 4, wtk= 0.12500, kpt= 0.1250 0.2500 0.3750 (reduced coord) -0.03009 0.05351 0.29540 0.37478 occupation numbers for kpt# 9 2.00000 2.00000 0.70043 0.00390 kpt# 10, nband= 4, wtk= 0.06250, kpt= 0.1250 0.5000 0.3750 (reduced coord) 0.09468 0.09468 0.17738 0.17738 occupation numbers for kpt# 10 2.00000 2.00000 2.00106 2.00106 kpt# 11, nband= 4, wtk= 0.12500, kpt= 0.2500 0.3750 0.3750 (reduced coord) 0.05351 0.13548 0.21579 0.29540 occupation numbers for kpt# 11 2.00000 2.00000 2.04789 0.70043 kpt# 12, nband= 4, wtk= 0.06250, kpt= 0.3750 0.5000 0.3750 (reduced coord) 0.17439 0.17439 0.25512 0.25512 occupation numbers for kpt# 12 2.00072 2.00072 2.07737 2.07737 ,Min el dens= 2.5426E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 2.5426E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 3.4039E-02 el/bohr^3 at reduced coord. 0.0000 0.6667 0.8889 , next max= 3.4039E-02 el/bohr^3 at reduced coord. 0.0000 0.3333 0.8889 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.75222534433602E+00 Hartree energy = 8.47078066287710E-03 XC energy = -1.62779666023102E+00 Ewald energy = -5.49773618317307E+00 PspCore energy = 7.73696647515157E-02 Loc. psp. energy= 1.91226336892196E-01 NL psp energy= 9.01728487487067E-01 >>>>> Internal E= -4.19451222927441E+00 -kT*entropy = -1.78503029990336E-03 >>>>>>>>> Etotal= -4.19629725957431E+00 Other information on the energy : Total energy(eV)= -1.14187058206573E+02 ; Band energy (Ha)= 7.4114496513E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.60109790E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.60109790E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.63320012E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.6842E-01 GPa] - sigma(1 1)= 7.65269324E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.65269324E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.74714122E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.5055909000E+00 7.5055909000E+00 7.5055909000E+00 Bohr amu 2.69815390E+01 ecut 6.00000000E+00 Hartree etotal -4.1962972596E+00 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 kpt 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 5.00000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 1.25000000E-01 3.75000000E-01 5.00000000E-01 1.25000000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 1.25000000E-01 5.00000000E-01 3.75000000E-01 2.50000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 3.75000000E-01 kptrlen 3.00223636E+01 kptopt 1 kptrlatt 4 -4 0 4 4 0 0 0 4 P mkmem 12 natom 2 nband 4 ngfft 12 12 18 nkpt 12 nstep 10 nsym 32 ntypat 1 occ 2.000000 2.000001 0.374026 0.004015 2.000000 2.000002 2.047895 0.003904 2.000000 2.000717 2.077369 0.001061 2.000000 2.000000 0.700428 0.700428 2.000000 2.000717 2.077369 0.001061 2.000001 2.000001 0.374030 0.374030 2.000000 2.000000 0.000149 0.000000 2.000000 2.000000 2.001056 2.039856 2.000000 2.000000 0.700426 0.003904 2.000000 2.000000 2.001056 2.001056 2.000000 2.000002 2.047895 0.700426 2.000717 2.000717 2.077369 2.077369 occopt 4 rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk -5.00000000E-01 5.00000000E-01 5.00000000E-01 strten 2.6010979021E-05 2.6010979021E-05 2.6332001218E-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 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 toldfe 1.00000000E-06 Hartree typat 1 1 wtk 0.06250 0.06250 0.12500 0.06250 0.12500 0.06250 0.06250 0.06250 0.12500 0.06250 0.12500 0.06250 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 0.0000000000E+00 1.9858938289E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 0.0000000000E+00 3.7527954500E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 13.00000 ================================================================================ - Total cpu time (s,m,h): 3.4 0.06 0.001 - Total wall clock time (s,m,h): 3.4 0.06 0.001 - 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) 1.100 32.3 1.021 29.7 1527 - pspini 0.550 16.1 0.555 16.2 1 - timing timab 0.480 14.1 0.483 14.1 9 - invars2 0.280 8.2 0.277 8.1 1 - nonlop(apply) 0.180 5.3 0.204 5.9 1527 - projbd 0.120 3.5 0.115 3.3 2382 - fourwf(den) 0.100 2.9 0.092 2.7 235 - abinit(2) 0.070 2.1 0.077 2.2 1 - getghc-other 0.060 1.8 0.067 2.0 -1 - vtorho(4)-mkrho- 0.050 1.5 0.049 1.4 10 - nonlop(forces) 0.030 0.9 0.039 1.1 240 - vtowfk(ssdiag) 0.020 0.6 0.067 2.0 -1 - fourdp 0.020 0.6 0.011 0.3 26 - vtorho-kpt loop 0.010 0.3 0.024 0.7 5 - forces 0.010 0.3 0.018 0.5 5 - vtowfk(contrib) 0.000 0.0 0.020 0.6 60 - status 0.000 0.0 0.025 0.7 1202 - 49 others 0.060 1.8 0.094 2.7 - subtotal 3.140 92.1 3.238 94.3 ================================================================================ Calculation completed. .Delivered 6 WARNINGs and 1 COMMENTs to log file. +Overall time at end (sec) : cpu= 3.4 wall= 3.4