.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/t13.in - output file -> t13.out - root for input files -> t13i - root for output files -> t13o 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 = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 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 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 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 ionmov 3 istwfk 2 P mkmem 1 natom 2 nband 1 ngfft 30 30 30 nkpt 1 nstep 10 nsym 16 ntime 10 ntypat 1 occ 2.000000 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 toldff 5.00000000E-05 tolmxf 5.00000000E-04 typat 1 1 xangst -3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 xcart -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 xred -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 7.0000000000E-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 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1013590048942 -1.101E+00 2.790E-06 8.389E+00 2.480E-02 2.480E-02 ETOT 2 -1.1034112554203 -2.052E-03 2.690E-10 1.669E+00 8.375E-03 3.317E-02 ETOT 3 -1.1037070099332 -2.958E-04 1.459E-06 3.113E-01 4.846E-03 3.802E-02 ETOT 4 -1.1037182128810 -1.120E-05 1.272E-09 8.678E-02 2.641E-04 3.775E-02 ETOT 5 -1.1037224078938 -4.195E-06 1.213E-09 2.705E-04 3.651E-04 3.739E-02 ETOT 6 -1.1037224209826 -1.309E-08 5.193E-12 2.441E-05 1.970E-05 3.741E-02 ETOT 7 -1.1037224213208 -3.382E-10 1.104E-13 9.717E-07 3.704E-06 3.741E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 3.704E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.64327899E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.60092103E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.60092103E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 3.74050E-02 2.15958E-02 (free atoms) -3.74050242520949E-02 0.00000000000000E+00 0.00000000000000E+00 3.74050242520949E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.10372242132076E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1055395714619 -1.106E+00 2.496E-10 4.973E-02 2.480E-02 1.261E-02 ETOT 2 -1.1055525050172 -1.293E-05 2.187E-12 2.320E-03 3.458E-04 1.226E-02 ETOT 3 -1.1055525686503 -6.363E-08 1.312E-11 2.150E-04 2.100E-04 1.247E-02 ETOT 4 -1.1055525753659 -6.716E-09 4.784E-11 2.440E-06 1.022E-04 1.257E-02 ETOT 5 -1.1055525753991 -3.318E-11 2.427E-14 6.039E-08 6.970E-06 1.257E-02 ETOT 6 -1.1055525753998 -7.172E-13 8.343E-16 6.285E-11 1.023E-06 1.256E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 1.023E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.14761382E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.50016731E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.50016731E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.37405024252095E-01 0.00000000000000E+00 0.00000000000000E+00 7.37405024252095E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.25648E-02 7.25429E-03 (free atoms) -1.25647962000253E-02 0.00000000000000E+00 0.00000000000000E+00 1.25647962000253E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.10555257539981E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1058311989787 -1.106E+00 1.005E-10 1.884E-02 1.273E-02 1.647E-04 ETOT 2 -1.1058358781944 -4.679E-06 1.178E-12 3.378E-04 2.437E-04 4.084E-04 ETOT 3 -1.1058360396232 -1.614E-07 7.006E-10 7.570E-04 3.490E-05 3.735E-04 ETOT 4 -1.1058360622530 -2.263E-08 1.355E-10 2.025E-05 1.644E-04 2.090E-04 ETOT 5 -1.1058360629171 -6.641E-10 2.270E-13 9.990E-07 2.899E-05 1.801E-04 ETOT 6 -1.1058360629285 -1.138E-11 1.277E-14 6.697E-09 4.325E-06 1.844E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 4.325E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.24075486E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45803945E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45803945E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.60914031492758E-01 0.00000000000000E+00 0.00000000000000E+00 7.60914031492758E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.84380E-04 1.06452E-04 (free atoms) 1.84380110446005E-04 0.00000000000000E+00 0.00000000000000E+00 -1.84380110446005E-04 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.10583606292847E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.8438E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.2770E-14; max= 1.2770E-14 0.0000 0.0000 0.0000 1 1.27702E-14 kpt; spin; max resid(k); each band: 1.28E-14 reduced coordinates (array xred) for 2 atoms -0.076091403149 0.000000000000 0.000000000000 0.076091403149 0.000000000000 0.000000000000 rms dE/dt= 1.0645E-03; max dE/dt= 1.8438E-03; dE/dt below (all hartree) 1 -0.001843801104 0.000000000000 0.000000000000 2 0.001843801104 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.40265836484392 0.00000000000000 0.00000000000000 2 0.40265836484392 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00018438011045 0.00000000000000 0.00000000000000 2 -0.00018438011045 0.00000000000000 0.00000000000000 frms,max,avg= 1.0645191E-04 1.8438011E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00948120587414 0.00000000000000 0.00000000000000 2 -0.00948120587414 0.00000000000000 0.00000000000000 frms,max,avg= 5.4739768E-03 9.4812059E-03 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) = -0.35518 Average Vxc (hartree)= -0.07655 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35518 ,Min el dens= 1.1512E-09 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 1.1512E-09 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 2.3390E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.3151E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.49864371930618E-01 Hartree energy = 6.78515068350379E-01 XC energy = -6.16491499791782E-01 Ewald energy = 9.46630176138593E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.21236780671001E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10583606292847E+00 Other information on the energy : Total energy(eV)= -3.00913303023127E+01 ; Band energy (Ha)= -7.1035275526E-01 -------------------------------------------------------------------------------- rms coord change= 3.5169E-03 atom, delta coord (reduced): 1 -0.006091403149 0.000000000000 0.000000000000 2 0.006091403149 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.24075486E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45803945E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45803945E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0942E+00 GPa] - sigma(1 1)= 1.24767299E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.01739020E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.01739020E+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 -1.1058360629E+00 fcart 1.8438011045E-04 0.0000000000E+00 0.0000000000E+00 -1.8438011045E-04 0.0000000000E+00 0.0000000000E+00 ionmov 3 istwfk 2 P mkmem 1 natom 2 nband 1 ngfft 30 30 30 nkpt 1 nstep 10 nsym 16 ntime 10 ntypat 1 occ 2.000000 spgroup 123 strten 4.2407548607E-05 3.4580394500E-05 3.4580394500E-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 toldff 5.00000000E-05 tolmxf 5.00000000E-04 typat 1 1 xangst -4.0265836484E-01 0.0000000000E+00 0.0000000000E+00 4.0265836484E-01 0.0000000000E+00 0.0000000000E+00 xcart -7.6091403149E-01 0.0000000000E+00 0.0000000000E+00 7.6091403149E-01 0.0000000000E+00 0.0000000000E+00 xred -7.6091403149E-02 0.0000000000E+00 0.0000000000E+00 7.6091403149E-02 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ - Total cpu time (s,m,h): 2.7 0.05 0.001 - Total wall clock time (s,m,h): 2.8 0.05 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) 0.510 18.5 0.555 20.1 116 - timing timab 0.460 16.7 0.457 16.5 9 - fourdp 0.300 10.9 0.353 12.8 66 - xc:pot/=fourdp 0.270 9.8 0.242 8.8 22 - invars2 0.250 9.1 0.253 9.2 1 - forces 0.170 6.2 0.152 5.5 19 - fourwf(den) 0.080 2.9 0.048 1.7 19 - vtorho (1) 0.070 2.5 0.043 1.6 19 - abinit(2) 0.070 2.5 0.070 2.5 1 - stress 0.050 1.8 0.051 1.8 3 - symrhg(no FFT) 0.040 1.5 0.026 0.9 19 - ewald 0.030 1.1 0.032 1.2 3 - vtowfk(contrib) 0.030 1.1 0.007 0.3 19 - ewald2 0.030 1.1 0.025 0.9 3 - status 0.030 1.1 0.011 0.4 605 - vtorho(4)-mkrho- 0.020 0.7 0.043 1.6 19 - setsym 0.010 0.4 0.017 0.6 1 - vtowfk(ssdiag) 0.010 0.4 0.014 0.5 -1 - vtorho-kpt loop 0.000 0.0 0.014 0.5 19 - 47 others 0.040 1.5 0.039 1.4 - subtotal 2.470 89.8 2.452 88.7 ================================================================================ Calculation completed. .Delivered 6 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 2.7 wall= 2.8