.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/t41.in - output file -> t41.out - root for input files -> t41i - root for output files -> t41o 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 = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 2 mpssoang= 3 mpw = 90 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 2 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.887 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr amu 2.69815390E+01 dilatmx 1.05000000E+00 ecut 6.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree ionmov 3 kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kptrlen 1.52000000E+01 kptopt 1 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 P mkmem 2 natom 1 nband 3 ngfft 15 15 15 nkpt 2 nstep 10 nsym 48 ntime 10 ntypat 1 occ 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 occopt 4 optcell 1 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 5.00000000E-02 Hartree typat 1 wtk 0.75000 0.25000 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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+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= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 8.458196 Hartrees makes boxcut=2 --- 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 4.08917216E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 3 bands with npw= 90 for ikpt= 1 P newkpt: treating 3 bands with npw= 89 for ikpt= 2 setup2: Arith. and geom. avg. npw (full set) are 89.750 89.749 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0976647769158 -2.098E+00 1.024E-03 3.819E-01 0.000E+00 0.000E+00 ETOT 2 -2.0979329058481 -2.681E-04 3.236E-10 1.004E-02 0.000E+00 0.000E+00 ETOT 3 -2.0979386198634 -5.714E-06 1.037E-07 1.166E-03 0.000E+00 0.000E+00 ETOT 4 -2.0979387375844 -1.177E-07 7.427E-10 2.952E-05 0.000E+00 0.000E+00 ETOT 5 -2.0979387445003 -6.916E-09 1.446E-10 7.042E-06 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 6.916E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.65790485E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.65790485E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.65790485E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 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 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09793874450026E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0979574784518 -2.098E+00 2.145E-12 1.600E-05 0.000E+00 0.000E+00 ETOT 2 -2.0979574857397 -7.288E-09 1.978E-15 9.932E-07 0.000E+00 0.000E+00 ETOT 3 -2.0979574862355 -4.958E-10 7.938E-12 2.179E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.958E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.50177049E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.50177049E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.50177049E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5893799769E+00 7.5893799769E+00 7.5893799769E+00 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 ucvol= 1.0928458318E+02 Bohr^3 lengths= 5.3665020467E+00 5.3665020467E+00 5.3665020467E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09795748623547E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0979806933276 -2.098E+00 2.297E-11 1.361E-04 0.000E+00 0.000E+00 ETOT 2 -2.0979807545208 -6.119E-08 1.703E-14 8.410E-06 0.000E+00 0.000E+00 ETOT 3 -2.0979807586565 -4.136E-09 6.486E-11 1.831E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.136E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.95200891E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.95200891E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.95200891E-07 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5585305306E+00 7.5585305306E+00 7.5585305306E+00 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 ucvol= 1.0795732714E+02 Bohr^3 lengths= 5.3446881940E+00 5.3446881940E+00 5.3446881940E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09798075865649E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 3.9520E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.5178E-11; max= 6.4863E-11 -0.2500 0.5000 0.0000 1 6.48630E-11 kpt; spin; max resid(k); each band: 5.57E-11 3.87E-11 6.49E-11 -0.2500 0.0000 0.0000 1 2.31392E-11 kpt; spin; max resid(k); each band: 1.42E-11 2.31E-11 1.45E-11 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= 7.558530530579 7.558530530579 7.558530530579 bohr = 3.999802103918 3.999802103918 3.999802103918 angstroms Fermi (or HOMO) energy (hartree) = 0.26852 Average Vxc (hartree)= -0.34748 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.09429 0.25443 0.41915 occupation numbers for kpt# 1 2.00003 1.33307 0.00014 kpt# 2, nband= 3, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.07036 0.41100 0.68883 occupation numbers for kpt# 2 2.00000 0.00030 0.00000 ,Min el dens= 2.7389E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.8411E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.3240E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.3240E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.71034841735381E-01 Hartree energy = 3.85036833019907E-03 XC energy = -8.08469925154334E-01 Ewald energy = -2.72961513485254E+00 PspCore energy = 3.78776713607003E-02 Loc. psp. energy= 8.27329379323011E-02 NL psp energy= 4.52605737002708E-01 >>>>> Internal E= -2.08998350364558E+00 -kT*entropy = -7.99725501090832E-03 >>>>>>>>> Etotal= -2.09798075865649E+00 Other information on the energy : Total energy(eV)= -5.70889610974034E+01 ; Band energy (Ha)= 3.6071781580E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.95200891E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.95200891E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.95200891E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.1627E-02 GPa] - sigma(1 1)= -1.16272101E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.16272101E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.16272101E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.5585305306E+00 7.5585305306E+00 7.5585305306E+00 Bohr amu 2.69815390E+01 dilatmx 1.05000000E+00 ecut 6.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree etotal -2.0979807587E+00 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ionmov 3 kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kptrlen 1.52000000E+01 kptopt 1 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 P mkmem 2 natom 1 nband 3 ngfft 15 15 15 nkpt 2 nstep 10 nsym 48 ntime 10 ntypat 1 occ 2.000029 1.333067 0.000138 2.000000 0.000298 0.000000 occopt 4 optcell 1 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 -3.9520089107E-07 -3.9520089107E-07 -3.9520089107E-07 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 5.00000000E-02 Hartree typat 1 wtk 0.75000 0.25000 znucl 13.00000 ================================================================================ - Total cpu time (s,m,h): 2.2 0.04 0.001 - Total wall clock time (s,m,h): 2.2 0.04 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) - pspini 0.550 25.2 0.561 25.5 1 - fourwf(pot) 0.450 20.6 0.420 19.1 448 - timing timab 0.430 19.7 0.424 19.3 9 - invars2 0.270 12.4 0.268 12.2 1 - abinit(2) 0.080 3.7 0.080 3.6 1 - fourdp 0.060 2.8 0.032 1.5 58 - xc:pot/=fourdp 0.030 1.4 0.019 0.9 14 - vtorho(4)-mkrho- 0.030 1.4 0.031 1.4 22 - vtowfk(ssdiag) 0.020 0.9 0.023 1.0 -1 - stress 0.020 0.9 0.010 0.5 3 - ewald2 0.020 0.9 0.006 0.3 3 - forces 0.020 0.9 0.037 1.7 11 - status 0.020 0.9 0.017 0.8 620 - getghc-other 0.020 0.9 0.016 0.7 -1 - projbd 0.020 0.9 0.021 1.0 692 - mkrho/= 0.020 0.9 0.004 0.2 22 - vtorho-kpt loop 0.010 0.5 0.013 0.6 11 - nonlop(apply) 0.010 0.5 0.043 2.0 448 - fourwf(den) 0.000 0.0 0.027 1.2 55 - 47 others 0.020 0.9 0.035 1.6 - subtotal 2.100 96.3 2.087 95.0 ================================================================================ Calculation completed. .Delivered 1 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 2.2 wall= 2.2