.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/t15.in - output file -> t15.out - root for input files -> t15i - root for output files -> t15o Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 1 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 8.692 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.414 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.00000000E+01 Hartree istwfk 2 P mkmem 1 natom 1 nband 1 1 ngfft 30 30 30 nkpt 1 nspden 2 nsppol 2 nstep 10 nsym 48 ntypat 1 occ 1.000000 0.000000 occopt 2 spgroup 221 spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+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 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 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 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 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 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 toldfe 1.00000000E-06 Hartree typat 1 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 --- 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/01h.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 752 for ikpt= 1 P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.46980757227247 -4.698E-01 5.815E-06 6.237E+00 0.000E+00 0.000E+00 ETOT 2 -0.47002217562573 -2.146E-04 7.280E-12 1.731E+00 0.000E+00 0.000E+00 ETOT 3 -0.47010476257137 -8.259E-05 6.664E-08 3.883E-03 0.000E+00 0.000E+00 ETOT 4 -0.47010522139976 -4.588E-07 4.459E-10 9.085E-04 0.000E+00 0.000E+00 ETOT 5 -0.47010531335678 -9.196E-08 2.722E-10 1.504E-04 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 9.196E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.80364816E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.80364816E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.80364816E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1871E-10; max= 2.7224E-10 0.0000 0.0000 0.0000 1 1.65177E-10 kpt; spin; max resid(k); each band: 1.65E-10 0.0000 0.0000 0.0000 2 2.72237E-10 kpt; spin; max resid(k); each band: 2.72E-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= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.26424 Average Vxc (hartree)= -0.06897 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26424 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.11118 ,Min el dens= 3.4468E-06 el/bohr^3 at reduced coord. 0.4667 0.4333 0.4333 , next min= 3.4468E-06 el/bohr^3 at reduced coord. 0.5333 0.4333 0.4333 ,Max el dens= 1.4054E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.2020E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9667 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9667 0.9667 0.9667 , next max= 1.0000E+00 at reduced coord. 0.9333 0.9667 0.9667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.06727147543886E-01 Hartree energy = 1.47958957352929E-01 XC energy = -2.63321808934445E-01 Ewald energy = -1.41864873974033E-01 PspCore energy = -4.80358038179721E-06 Loc. psp. energy= -6.19599931764737E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.70105313356782E-01 Other information on the energy : Total energy(eV)= -1.27922164372444E+01 ; Band energy (Ha)= -2.6423746150E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.80364816E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.80364816E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.80364816E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.3065E-01 GPa] - sigma(1 1)= 5.30651541E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.30651541E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.30651541E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.00000000E+01 Hartree etotal -4.7010531336E-01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 istwfk 2 P mkmem 1 natom 1 nband 1 1 ngfft 30 30 30 nkpt 1 nspden 2 nsppol 2 nstep 10 nsym 48 ntypat 1 occ 1.000000 0.000000 occopt 2 spgroup 221 spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 strten 1.8036481621E-05 1.8036481621E-05 1.8036481621E-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 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 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 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 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 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 toldfe 1.00000000E-06 Hartree typat 1 znucl 1.00000 ================================================================================ - Total cpu time (s,m,h): 1.8 0.03 0.001 - Total wall clock time (s,m,h): 1.8 0.03 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) - timing timab 0.490 26.8 0.490 26.6 9 - fourwf(pot) 0.340 18.6 0.330 17.9 69 - invars2 0.250 13.7 0.258 14.0 1 - fourdp 0.170 9.3 0.151 8.2 29 - xc:pot/=fourdp 0.160 8.7 0.176 9.6 6 - abinit(2) 0.080 4.4 0.073 4.0 1 - forces 0.050 2.7 0.035 1.9 5 - vtorho (1) 0.030 1.6 0.015 0.8 5 - setsym 0.020 1.1 0.020 1.1 1 - vtowfk(ssdiag) 0.020 1.1 0.008 0.4 -1 - symrhg(no FFT) 0.020 1.1 0.020 1.1 15 - vtorho(4)-mkrho- 0.020 1.1 0.019 1.0 5 - ewald 0.010 0.5 0.006 0.3 1 - pspini 0.010 0.5 0.004 0.2 1 - stress 0.010 0.5 0.014 0.8 1 - fourwf(den) 0.000 0.0 0.012 0.7 5 - 50 others 0.000 0.0 0.040 2.2 - subtotal 1.680 91.8 1.671 90.8 ================================================================================ Calculation completed. .Delivered 6 WARNINGs and 3 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.8 wall= 1.8