.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/t14.in - output file -> t14.out - root for input files -> t14i - root for output files -> t14o Symmetries : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ 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 = 2 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.023 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.208 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 2 nband 2 ngfft 30 30 30 nkpt 1 nstep 10 nsym 16 ntypat 1 occ 2.000000 0.000000 prtden 1 spgroup 123 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 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 toldfe 1.00000000E-06 Hartree typat 1 1 xangst -4.0270385742E-01 0.0000000000E+00 0.0000000000E+00 4.0270385742E-01 0.0000000000E+00 0.0000000000E+00 xcart -7.6100000000E-01 0.0000000000E+00 0.0000000000E+00 7.6100000000E-01 0.0000000000E+00 0.0000000000E+00 xred -7.6100000000E-02 0.0000000000E+00 0.0000000000E+00 7.6100000000E-02 0.0000000000E+00 0.0000000000E+00 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 -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 2 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 -1.1040741886596 -1.104E+00 7.168E-04 7.368E+00 9.647E-03 9.647E-03 ETOT 2 -1.1055990171459 -1.525E-03 1.906E-08 1.542E+00 6.484E-03 3.163E-03 ETOT 3 -1.1058192254472 -2.202E-04 1.454E-05 3.033E-01 3.745E-03 5.819E-04 ETOT 4 -1.1058316194703 -1.239E-05 9.321E-08 8.239E-02 4.318E-04 1.501E-04 ETOT 5 -1.1058360146869 -4.395E-06 1.380E-07 1.707E-04 3.939E-04 2.438E-04 ETOT 6 -1.1058360271074 -1.242E-08 7.077E-10 1.406E-05 2.150E-05 2.223E-04 ETOT 7 -1.1058360274465 -3.391E-10 6.550E-12 8.019E-07 4.548E-06 2.268E-04 At SCF step 7, etot is converged : for the second time, diff in etot= 3.391E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.24833706E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45772751E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45772751E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.0685E-12; max= 6.5500E-12 0.0000 0.0000 0.0000 1 6.55004E-12 kpt; spin; max resid(k); each band: 5.59E-12 6.55E-12 reduced coordinates (array xred) for 2 atoms -0.076100000000 0.000000000000 0.000000000000 0.076100000000 0.000000000000 0.000000000000 rms dE/dt= 1.3094E-03; max dE/dt= 2.2680E-03; dE/dt below (all hartree) 1 -0.002268014315 0.000000000000 0.000000000000 2 0.002268014315 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.40270385741880 0.00000000000000 0.00000000000000 2 0.40270385741880 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00022680143147 0.00000000000000 0.00000000000000 2 -0.00022680143147 0.00000000000000 0.00000000000000 frms,max,avg= 1.3094387E-04 2.2680143E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.01166259776686 0.00000000000000 0.00000000000000 2 -0.01166259776686 0.00000000000000 0.00000000000000 frms,max,avg= 6.7334040E-03 1.1662598E-02 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) = -0.35517 Average Vxc (hartree)= -0.07656 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35517 -0.01382 ,Min el dens= 1.1324E-09 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 1.1324E-09 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 2.3385E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.3147E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.49795215991676E-01 Hartree energy = 6.78461011387134E-01 XC energy = -6.16466960547171E-01 Ewald energy = 9.45899579776973E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.21219603793428E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10583602744647E+00 Other information on the energy : Total energy(eV)= -3.00913293367984E+01 ; Band energy (Ha)= -7.1033093231E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.24833706E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45772751E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45772751E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0948E+00 GPa] - sigma(1 1)= 1.24990375E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.01729842E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.01729842E+00 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 -1.1058360274E+00 fcart 2.2680143147E-04 0.0000000000E+00 0.0000000000E+00 -2.2680143147E-04 0.0000000000E+00 0.0000000000E+00 istwfk 2 P mkmem 1 natom 2 nband 2 ngfft 30 30 30 nkpt 1 nstep 10 nsym 16 ntypat 1 occ 2.000000 0.000000 prtden 1 spgroup 123 strten 4.2483370577E-05 3.4577275131E-05 3.4577275131E-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 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 toldfe 1.00000000E-06 Hartree typat 1 1 xangst -4.0270385742E-01 0.0000000000E+00 0.0000000000E+00 4.0270385742E-01 0.0000000000E+00 0.0000000000E+00 xcart -7.6100000000E-01 0.0000000000E+00 0.0000000000E+00 7.6100000000E-01 0.0000000000E+00 0.0000000000E+00 xred -7.6100000000E-02 0.0000000000E+00 0.0000000000E+00 7.6100000000E-02 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ - Total cpu time (s,m,h): 1.7 0.03 0.000 - Total wall clock time (s,m,h): 1.7 0.03 0.000 - 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 28.8 0.518 29.7 9 - fourwf(pot) 0.380 22.4 0.349 20.0 84 - invars2 0.250 14.7 0.244 14.0 1 - fourdp 0.150 8.8 0.112 6.4 24 - xc:pot/=fourdp 0.070 4.1 0.086 4.9 8 - abinit(2) 0.070 4.1 0.069 4.0 1 - forces 0.060 3.5 0.052 3.0 7 - setsym 0.020 1.2 0.016 0.9 1 - vtorho (1) 0.020 1.2 0.015 0.9 7 - stress 0.020 1.2 0.017 1.0 1 - vtorho(4)-mkrho- 0.020 1.2 0.014 0.8 7 - ewald 0.010 0.6 0.011 0.6 1 - symrhg(no FFT) 0.010 0.6 0.012 0.7 7 - kpgsph 0.010 0.6 0.000 0.0 2 - ewald2 0.010 0.6 0.008 0.5 1 - getghc-other 0.010 0.6 0.008 0.5 -1 - fourwf(den) 0.000 0.0 0.016 0.9 7 - 49 others 0.000 0.0 0.038 2.2 - subtotal 1.600 94.1 1.585 91.0 ================================================================================ Calculation completed. .Delivered 1 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.7 wall= 1.7