.Version 5.2.3 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 5 Oct 2006. - input file -> /home/gonze/ABINIT/ABINITv5.2.3/abinit-release--merge--5.2.3/tests/tutorial/Input/t47.in - output file -> t47.out - root for input files -> t47i - root for output files -> t47o DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 7 mffmem = 1 P mgfft = 45 mkmem = 6 mpssoang= 3 mpw = 378 mqgrid = 3001 natom = 3 nfft = 6480 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 4 For the susceptibility and dielectric matrices, or tddft : mgfft = 30 nbnd_in_blk= 4 nfft = 1920 npw = 85 ================================================================================ P This job should need less than 3.176 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.244 Mbytes ; DEN or POT disk file : 0.051 Mbytes. ================================================================================ DATASET 2 : space group P4/n m m (#129); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 8 mffmem = 1 P mgfft = 50 mkmem = 6 mpssoang= 3 mpw = 452 mqgrid = 3001 natom = 4 nfft = 7200 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 4 For the susceptibility and dielectric matrices, or tddft : mgfft = 36 nbnd_in_blk= 4 nfft = 2304 npw = 103 ================================================================================ P This job should need less than 3.563 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.333 Mbytes ; DEN or POT disk file : 0.057 Mbytes. ================================================================================ DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 11 mffmem = 1 P mgfft = 60 mkmem = 6 mpssoang= 3 mpw = 532 mqgrid = 3001 natom = 5 nfft = 8640 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 4 For the susceptibility and dielectric matrices, or tddft : mgfft = 40 nbnd_in_blk= 6 nfft = 2560 npw = 121 ================================================================================ P This job should need less than 4.311 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.538 Mbytes ; DEN or POT disk file : 0.068 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 ionmov 3 iprcel 45 jdtset 1 2 3 kpt 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 5.00000000E-01 0.00000000E+00 kptrlen 3.00223636E+01 kptopt 1 kptrlatt 4 -4 0 4 4 0 0 0 1 P mkmem 6 natom1 3 natom2 4 natom3 5 nband1 7 nband2 8 nband3 11 ndtset 3 ngfft1 12 12 45 ngfft2 12 12 50 ngfft3 12 12 60 nkpt 6 nstep 10 nsym 16 ntime 10 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 occopt 4 rprim1 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E+00 rprim2 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00 rprim3 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.5000000000E+00 shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00 spgroup1 123 spgroup2 129 spgroup3 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 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 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 toldff 5.00000000E-05 tolmxf 5.00000000E-04 typat1 1 1 1 typat2 1 1 1 1 typat3 1 1 1 1 1 wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 3.9717876579E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 3.9717876579E+00 0.0000000000E+00 1.9858938289E+00 5.9576814868E+00 xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 3.9717876579E+00 0.0000000000E+00 1.9858938289E+00 5.9576814868E+00 0.0000000000E+00 0.0000000000E+00 7.9435753157E+00 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.5055909000E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.5055909000E+00 0.0000000000E+00 3.7527954500E+00 1.1258386350E+01 xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.5055909000E+00 0.0000000000E+00 3.7527954500E+00 1.1258386350E+01 0.0000000000E+00 0.0000000000E+00 1.5011181800E+01 xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 5.0000000000E-01 2.0000000000E-01 0.0000000000E+00 0.0000000000E+00 4.0000000000E-01 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 5.0000000000E-01 1.6666666667E-01 0.0000000000E+00 0.0000000000E+00 3.3333333333E-01 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 5.0000000000E-01 1.4285714286E-01 0.0000000000E+00 0.0000000000E+00 2.8571428571E-01 -5.0000000000E-01 5.0000000000E-01 4.2857142857E-01 0.0000000000E+00 0.0000000000E+00 5.7142857143E-01 znucl 13.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. ================================================================================ == 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 18.7639773 G(3)= 0.0000000 0.0000000 0.0532936 Unit cell volume ucvol= 5.2852396E+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 45 ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.3/abinit-release--merge--5.2.3/tests/Psps_for_tests/13al.981214.fhi - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.3/abinit-release--merge--5.2.3/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 3.68025494E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 7 bands with npw= 356 for ikpt= 1 P newkpt: treating 7 bands with npw= 368 for ikpt= 2 P newkpt: treating 7 bands with npw= 362 for ikpt= 3 P newkpt: treating 7 bands with npw= 368 for ikpt= 4 P newkpt: treating 7 bands with npw= 378 for ikpt= 5 P newkpt: treating 7 bands with npw= 372 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 368.000 367.927 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.1883559736789 -6.188E+00 3.166E-03 1.753E+02 8.073E-03 8.073E-03 ETOT 2 -6.2520805584514 -6.372E-02 2.065E-04 5.483E+00 1.306E-02 4.991E-03 ETOT 3 -6.2536785233877 -1.598E-03 2.524E-05 1.423E-01 1.249E-03 3.742E-03 ETOT 4 -6.2539414722979 -2.629E-04 3.122E-06 8.399E-03 4.656E-04 4.207E-03 ETOT 5 -6.2539517384239 -1.027E-05 3.610E-07 1.031E-03 1.481E-04 4.355E-03 ETOT 6 -6.2539524101381 -6.717E-07 2.026E-08 3.714E-05 4.505E-05 4.310E-03 ETOT 7 -6.2539524353934 -2.526E-08 4.077E-09 2.386E-06 1.132E-06 4.309E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.132E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.30996054E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.30996054E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.47130994E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.50559090000000E+00 Cartesian forces (hart/bohr); max,rms= 4.30909E-03 2.03132E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -4.30908923901252E-03 0.00000000000000E+00 0.00000000000000E+00 4.67279842568622E-20 0.00000000000000E+00 0.00000000000000E+00 4.30908923901252E-03 At the end of Broyden step 0, total energy= -6.25395243539339E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2539880176237 -6.254E+00 2.533E-10 2.130E-03 1.014E-04 4.208E-03 ETOT 2 -6.2539890349548 -1.017E-06 2.624E-11 1.630E-04 1.411E-05 4.194E-03 ETOT 3 -6.2539890937885 -5.883E-08 4.127E-10 9.556E-06 2.686E-06 4.196E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 2.686E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.32115396E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.32115396E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.34610858E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -4.30908923901252E-03 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.50989998923901E+00 Cartesian forces (hart/bohr); max,rms= 4.19623E-03 1.97812E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -4.19623273588855E-03 0.00000000000000E+00 0.00000000000000E+00 -4.43280575729751E-20 0.00000000000000E+00 0.00000000000000E+00 4.19623273588855E-03 At the end of Broyden step 1, total energy= -6.25398909378851E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2542957376447 -6.254E+00 6.930E-08 3.358E-01 1.833E-03 2.363E-03 ETOT 2 -6.2544576434451 -1.619E-04 1.015E-08 3.053E-02 5.406E-05 2.309E-03 ETOT 3 -6.2544685927226 -1.095E-05 7.978E-08 2.204E-03 1.509E-05 2.324E-03 ETOT 4 -6.2544692725585 -6.798E-07 2.654E-08 6.188E-06 4.163E-05 2.366E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 4.163E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.50560286E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.50560286E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.98915220E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -7.77115262054265E-02 0.00000000000000E+00 3.75279545000000E+00 3.75279544999998E+00 0.00000000000000E+00 0.00000000000000E+00 7.58330242620535E+00 Cartesian forces (hart/bohr); max,rms= 2.36557E-03 1.11514E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -2.36557342705306E-03 0.00000000000000E+00 0.00000000000000E+00 -6.68450167541519E-20 0.00000000000000E+00 0.00000000000000E+00 2.36557342705306E-03 At the end of Broyden step 2, total energy= -6.25446927255854E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2544552456444 -6.254E+00 3.474E-07 4.655E-01 2.576E-03 2.109E-04 ETOT 2 -6.2546812088369 -2.260E-04 5.478E-08 5.044E-02 7.924E-05 1.316E-04 ETOT 3 -6.2546990432202 -1.783E-05 1.408E-07 4.404E-03 1.005E-05 1.417E-04 ETOT 4 -6.2547004464069 -1.403E-06 5.265E-08 1.671E-05 5.891E-05 8.276E-05 ETOT 5 -6.2547004503320 -3.925E-09 3.225E-10 1.641E-05 1.212E-06 8.155E-05 ETOT 6 -6.2547004585748 -8.243E-09 6.587E-11 1.799E-07 9.198E-06 9.074E-05 At SCF step 6, forces are converged : for the second time, max diff in force= 9.198E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.73324107E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.73324107E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.99102524E-06 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.80512413824888E-01 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.68610331382489E+00 Cartesian forces (hart/bohr); max,rms= 9.07434E-05 4.27768E-05 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 9.07433834130841E-05 0.00000000000000E+00 0.00000000000000E+00 1.07202607386872E-21 0.00000000000000E+00 0.00000000000000E+00 -9.07433834130841E-05 At the end of Broyden step 3, total energy= -6.25470045857481E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 9.0743E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1233E-11; max= 6.5872E-11 0.0000 0.1250 0.0000 1 5.88672E-11 kpt; spin; max resid(k); each band: 5.04E-11 3.86E-11 1.19E-11 3.79E-11 5.89E-11 2.59E-11 7.82E-12 0.0000 0.3750 0.0000 1 3.96264E-11 kpt; spin; max resid(k); each band: 1.81E-11 3.69E-11 1.29E-11 1.10E-11 2.56E-12 3.96E-11 1.94E-11 0.1250 0.2500 0.0000 1 6.58716E-11 kpt; spin; max resid(k); each band: 4.83E-11 3.74E-11 1.28E-11 3.78E-11 3.47E-12 4.09E-12 6.59E-11 0.1250 0.5000 0.0000 1 4.56530E-11 kpt; spin; max resid(k); each band: 1.79E-12 2.02E-11 4.57E-11 2.90E-13 1.42E-12 1.91E-11 4.53E-11 0.2500 0.3750 0.0000 1 3.97210E-11 kpt; spin; max resid(k); each band: 1.27E-11 3.54E-11 3.85E-12 1.03E-11 1.95E-12 3.97E-11 1.93E-11 0.3750 0.5000 0.0000 1 2.35326E-11 kpt; spin; max resid(k); each band: 6.40E-12 3.29E-12 7.61E-13 5.10E-13 1.10E-11 2.35E-11 7.87E-12 reduced coordinates (array xred) for 3 atoms 0.000000000000 0.000000000000 -0.009620157359 -0.500000000000 0.500000000000 0.200000000000 0.000000000000 0.000000000000 0.409620157359 rms dE/dt= 8.0266E-04; max dE/dt= 1.7027E-03; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.001702706782 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.001702706782 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.09552305566263 2 0.00000000000000 1.98589382893393 1.98589382893393 3 0.00000000000000 0.00000000000000 4.06731071353049 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00009074338341 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 -0.00009074338341 frms,max,avg= 4.2776841E-05 9.0743383E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00466621208640 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 -0.00466621208640 frms,max,avg= 2.1996735E-03 4.6662121E-03 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) = 0.11294 Average Vxc (hartree)= -0.27148 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 7, wtk= 0.12500, kpt= 0.0000 0.1250 0.0000 (reduced coord) -0.25611 -0.17566 -0.05945 0.05793 0.17099 0.23125 0.30483 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.13198 0.00262 0.00018 0.00000 kpt# 2, nband= 7, wtk= 0.12500, kpt= 0.0000 0.3750 0.0000 (reduced coord) -0.17129 -0.09176 -0.00568 0.02336 0.07124 0.13855 0.18596 occupation numbers for kpt# 2 2.00000 2.00000 2.00063 2.01637 2.12090 0.10648 0.00521 kpt# 3, nband= 7, wtk= 0.25000, kpt= 0.1250 0.2500 0.0000 (reduced coord) -0.21351 -0.13352 -0.01771 0.09750 0.11308 0.19001 0.21244 occupation numbers for kpt# 3 2.00000 2.00000 2.00011 1.50658 0.83509 0.00482 0.00127 kpt# 4, nband= 7, wtk= 0.12500, kpt= 0.1250 0.5000 0.0000 (reduced coord) -0.09004 -0.08555 -0.01106 -0.00758 0.09263 0.11927 0.20075 occupation numbers for kpt# 4 2.00000 2.00000 2.00030 2.00048 1.68913 0.58866 0.00299 kpt# 5, nband= 7, wtk= 0.25000, kpt= 0.2500 0.3750 0.0000 (reduced coord) -0.12943 -0.05038 0.03305 0.06416 0.10924 0.17741 0.20405 occupation numbers for kpt# 5 2.00000 2.00000 2.03667 2.14183 1.00118 0.00459 0.00242 kpt# 6, nband= 7, wtk= 0.12500, kpt= 0.3750 0.5000 0.0000 (reduced coord) -0.00947 -0.00533 0.06953 0.06988 0.15953 0.16892 0.17248 occupation numbers for kpt# 6 2.00037 2.00066 2.13009 2.12845 0.00041 0.00182 0.00316 ,Min el dens= 2.2517E-04 el/bohr^3 at reduced coord. 0.5000 0.5000 0.6889 , next min= 2.2517E-04 el/bohr^3 at reduced coord. 0.5000 0.5000 0.7111 ,Max el dens= 3.4142E-02 el/bohr^3 at reduced coord. 0.0000 0.6667 0.4000 , next max= 3.4142E-02 el/bohr^3 at reduced coord. 0.0000 0.3333 0.4000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.38890303738848E+00 Hartree energy = 3.31552564536729E+00 XC energy = -2.30356033043482E+00 Ewald energy = -3.43721496467406E+00 PspCore energy = 6.96326982763642E-02 Loc. psp. energy= -7.65636565647691E+00 NL psp energy= 1.36973858779790E+00 >>>>> Internal E= -6.25334098275577E+00 -kT*entropy = -1.35947581904435E-03 >>>>>>>>> Etotal= -6.25470045857481E+00 Other information on the energy : Total energy(eV)= -1.70199059110606E+02 ; Band energy (Ha)= -2.6717909015E-01 -------------------------------------------------------------------------------- rms coord change= 4.5350E-03 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 -0.009620157359 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.009620157359 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.73324107E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.73324107E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.99102524E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.4289E+00 GPa] - sigma(1 1)= 5.09937063E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.09937063E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 8.79989894E-02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== 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 22.5167727 G(3)= 0.0000000 0.0000000 0.0444113 Unit cell volume ucvol= 6.3422875E+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 50 ecut(hartree)= 6.000 => boxcut(ratio)= 2.01383 6.54267545E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 432 for ikpt= 1 P newkpt: treating 8 bands with npw= 442 for ikpt= 2 P newkpt: treating 8 bands with npw= 438 for ikpt= 3 P newkpt: treating 8 bands with npw= 452 for ikpt= 4 P newkpt: treating 8 bands with npw= 450 for ikpt= 5 P newkpt: treating 8 bands with npw= 452 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 444.250 444.191 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.2571154630702 -8.257E+00 4.006E-03 3.485E+02 7.135E-03 7.135E-03 ETOT 2 -8.3482157446055 -9.110E-02 9.173E-05 2.420E+01 1.384E-02 6.702E-03 ETOT 3 -8.3543221997780 -6.106E-03 5.564E-05 2.311E-01 1.375E-03 5.672E-03 ETOT 4 -8.3546739964308 -3.518E-04 4.154E-06 7.635E-03 5.297E-04 6.201E-03 ETOT 5 -8.3546851529637 -1.116E-05 4.673E-07 2.725E-03 1.067E-04 6.308E-03 ETOT 6 -8.3546872680551 -2.115E-06 2.305E-07 4.762E-05 7.867E-05 6.229E-03 ETOT 7 -8.3546873331017 -6.505E-08 9.615E-09 8.813E-06 2.984E-06 6.232E-03 ETOT 8 -8.3546873351438 -2.042E-09 7.055E-10 8.572E-07 1.690E-06 6.232E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.690E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.43515752E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.43515752E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.96410658E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.50559090000000E+00 0.00000000000000E+00 3.75279545000000E+00 1.12583863500000E+01 Cartesian forces (hart/bohr); max,rms= 6.23185E-03 2.55474E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -6.23184774869963E-03 0.00000000000000E+00 0.00000000000000E+00 5.69550468681426E-04 0.00000000000000E+00 0.00000000000000E+00 -5.69550468681426E-04 0.00000000000000E+00 0.00000000000000E+00 6.23184774869963E-03 At the end of Broyden step 0, total energy= -8.35468733514376E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.3547600527668 -8.355E+00 1.354E-09 1.109E-02 3.049E-04 5.998E-03 ETOT 2 -8.3547637340820 -3.681E-06 4.430E-10 1.143E-03 4.591E-05 5.994E-03 ETOT 3 -8.3547640335678 -2.995E-07 1.567E-09 4.832E-05 9.761E-06 5.995E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 9.761E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.44395744E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.44395744E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.74097261E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -6.23184774869963E-03 0.00000000000000E+00 3.75279545000000E+00 3.75336500046868E+00 0.00000000000000E+00 0.00000000000000E+00 7.50502134953132E+00 0.00000000000000E+00 3.75279545000000E+00 1.12646181977487E+01 Cartesian forces (hart/bohr); max,rms= 5.99459E-03 2.45036E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -5.99459419978288E-03 0.00000000000000E+00 0.00000000000000E+00 3.00785840780723E-04 0.00000000000000E+00 0.00000000000000E+00 -3.00785840780723E-04 0.00000000000000E+00 0.00000000000000E+00 5.99459419978288E-03 At the end of Broyden step 1, total energy= -8.35476403356778E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.3547599942183 -8.355E+00 5.418E-07 2.485E+00 4.930E-03 4.629E-03 ETOT 2 -8.3555595265174 -7.995E-04 1.663E-07 2.853E-01 7.674E-04 3.862E-03 ETOT 3 -8.3556348341348 -7.531E-05 3.728E-07 1.072E-02 1.530E-04 4.015E-03 ETOT 4 -8.3556391101653 -4.276E-06 2.809E-07 2.735E-04 7.637E-05 4.023E-03 ETOT 5 -8.3556391973581 -8.719E-08 1.445E-09 3.911E-05 1.327E-05 4.029E-03 ETOT 6 -8.3556392051205 -7.762E-09 2.567E-10 3.015E-06 3.010E-06 4.027E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.010E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57861193E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.57861193E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.02355473E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.17426486781834E-01 0.00000000000000E+00 3.75279545000000E+00 3.75905380646592E+00 0.00000000000000E+00 0.00000000000000E+00 7.49933254353417E+00 0.00000000000000E+00 3.75279545000000E+00 1.13758128367818E+01 Cartesian forces (hart/bohr); max,rms= 4.02749E-03 1.85747E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -2.11672635379772E-03 0.00000000000000E+00 0.00000000000000E+00 -4.02749202212308E-03 0.00000000000000E+00 0.00000000000000E+00 4.02749202212308E-03 0.00000000000000E+00 0.00000000000000E+00 2.11672635379772E-03 At the end of Broyden step 2, total energy= -8.35563920512051E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.3554159690679 -8.355E+00 7.075E-07 1.123E+00 2.123E-03 6.150E-03 ETOT 2 -8.3557784834698 -3.625E-04 9.796E-08 1.276E-01 5.098E-04 5.640E-03 ETOT 3 -8.3558122855189 -3.380E-05 1.737E-07 4.669E-03 1.058E-04 5.746E-03 ETOT 4 -8.3558142213651 -1.936E-06 9.099E-08 1.722E-04 4.395E-05 5.747E-03 ETOT 5 -8.3558142701922 -4.883E-08 8.053E-10 2.472E-05 8.129E-06 5.749E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 8.129E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.64030842E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.64030842E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.46188196E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.78484892142209E-01 0.00000000000000E+00 3.75279545000000E+00 3.75623663051805E+00 0.00000000000000E+00 0.00000000000000E+00 7.50214971948195E+00 0.00000000000000E+00 3.75279545000000E+00 1.14368712421422E+01 Cartesian forces (hart/bohr); max,rms= 5.74941E-03 2.35077E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -3.17827517778599E-04 0.00000000000000E+00 0.00000000000000E+00 -5.74940692541623E-03 0.00000000000000E+00 0.00000000000000E+00 5.74940692541623E-03 0.00000000000000E+00 0.00000000000000E+00 3.17827517778599E-04 At the end of Broyden step 3, total energy= -8.35581427019222E+00 Ha. BROYDEN STEP NUMBER 4 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.3558346371949 -8.356E+00 4.044E-07 2.000E-01 6.055E-04 6.101E-03 ETOT 2 -8.3559012357197 -6.660E-05 9.701E-09 2.256E-02 2.067E-04 5.894E-03 ETOT 3 -8.3559071951725 -5.959E-06 3.363E-08 9.945E-04 4.430E-05 5.938E-03 ETOT 4 -8.3559075907069 -3.955E-07 1.694E-08 4.302E-05 1.982E-05 5.938E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.982E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.67299020E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.67299020E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.55846884E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -2.06713687685767E-01 0.00000000000000E+00 3.75279545000000E+00 3.74835721190006E+00 0.00000000000000E+00 0.00000000000000E+00 7.51002913809994E+00 0.00000000000000E+00 3.75279545000000E+00 1.14651000376858E+01 Cartesian forces (hart/bohr); max,rms= 5.93752E-03 2.42647E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 2.69194453487190E-04 0.00000000000000E+00 0.00000000000000E+00 -5.93751587052770E-03 0.00000000000000E+00 0.00000000000000E+00 5.93751587052770E-03 0.00000000000000E+00 0.00000000000000E+00 -2.69194453487190E-04 At the end of Broyden step 4, total energy= -8.35590759070693E+00 Ha. BROYDEN STEP NUMBER 5 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.3559536814239 -8.356E+00 6.136E-06 5.949E-01 1.410E-03 5.429E-03 ETOT 2 -8.3561816782245 -2.280E-04 1.309E-07 6.985E-02 3.430E-04 5.086E-03 ETOT 3 -8.3561996306782 -1.795E-05 1.341E-07 6.328E-03 6.795E-05 5.154E-03 ETOT 4 -8.3562018294326 -2.199E-06 1.067E-07 3.289E-04 5.132E-05 5.156E-03 ETOT 5 -8.3562019144007 -8.497E-08 1.560E-09 4.238E-05 9.621E-06 5.154E-03 ETOT 6 -8.3562019242285 -9.828E-09 3.023E-10 1.392E-06 2.451E-06 5.154E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.451E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.78550305E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.78550305E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.71649418E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -2.94353833429959E-01 0.00000000000000E+00 3.75279545000000E+00 3.70735250422877E+00 0.00000000000000E+00 0.00000000000000E+00 7.55103384577122E+00 0.00000000000000E+00 3.75279545000000E+00 1.15527401834299E+01 Cartesian forces (hart/bohr); max,rms= 5.15440E-03 2.19516E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 1.53120430748286E-03 0.00000000000000E+00 0.00000000000000E+00 -5.15440438305626E-03 0.00000000000000E+00 0.00000000000000E+00 5.15440438305626E-03 0.00000000000000E+00 0.00000000000000E+00 -1.53120430748286E-03 At the end of Broyden step 5, total energy= -8.35620192422845E+00 Ha. BROYDEN STEP NUMBER 6 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.3563838778564 -8.356E+00 2.087E-06 2.897E-02 1.748E-03 3.406E-03 ETOT 2 -8.3564028071049 -1.893E-05 6.960E-08 1.620E-03 1.039E-04 3.358E-03 ETOT 3 -8.3564031869045 -3.798E-07 2.245E-08 6.962E-04 1.242E-05 3.364E-03 ETOT 4 -8.3564033831241 -1.962E-07 7.380E-09 6.484E-05 9.959E-06 3.367E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 9.959E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.85348399E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.85348399E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.05746434E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -3.37049625366476E-01 0.00000000000000E+00 3.75279545000000E+00 3.66805452971430E+00 0.00000000000000E+00 0.00000000000000E+00 7.59033182028571E+00 0.00000000000000E+00 3.75279545000000E+00 1.15954359753665E+01 Cartesian forces (hart/bohr); max,rms= 3.36700E-03 1.51437E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 1.55666161952948E-03 0.00000000000000E+00 0.00000000000000E+00 -3.36699794307773E-03 0.00000000000000E+00 0.00000000000000E+00 3.36699794307773E-03 0.00000000000000E+00 0.00000000000000E+00 -1.55666161952948E-03 At the end of Broyden step 6, total energy= -8.35640338312407E+00 Ha. BROYDEN STEP NUMBER 7 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.3564508713014 -8.356E+00 6.487E-07 3.092E-01 2.673E-03 9.061E-04 ETOT 2 -8.3565286456787 -7.777E-05 5.141E-08 3.722E-02 1.708E-04 8.248E-04 ETOT 3 -8.3565384731431 -9.827E-06 5.011E-08 1.882E-04 3.996E-05 7.901E-04 ETOT 4 -8.3565387093829 -2.362E-07 5.437E-09 7.767E-06 4.856E-06 7.870E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 4.856E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.89855886E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.89855886E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.25640373E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -3.53532473431896E-01 0.00000000000000E+00 3.75279545000000E+00 3.62583997396962E+00 0.00000000000000E+00 0.00000000000000E+00 7.63254637603039E+00 0.00000000000000E+00 3.75279545000000E+00 1.16119188234319E+01 Cartesian forces (hart/bohr); max,rms= 7.87034E-04 4.49619E-04 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 7.70402388499344E-04 0.00000000000000E+00 0.00000000000000E+00 -7.87033936138729E-04 0.00000000000000E+00 0.00000000000000E+00 7.87033936138729E-04 0.00000000000000E+00 0.00000000000000E+00 -7.70402388499344E-04 At the end of Broyden step 7, total energy= -8.35653870938291E+00 Ha. BROYDEN STEP NUMBER 8 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.3565497546552 -8.357E+00 8.822E-08 1.382E-02 7.342E-04 1.606E-04 ETOT 2 -8.3565571441905 -7.390E-06 3.430E-11 9.175E-04 4.652E-05 2.071E-04 ETOT 3 -8.3565573642773 -2.201E-07 2.293E-09 1.762E-04 6.745E-06 2.004E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 6.745E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.88970935E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.88970935E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.53143622E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -3.37386340563347E-01 0.00000000000000E+00 3.75279545000000E+00 3.62226421819741E+00 0.00000000000000E+00 0.00000000000000E+00 7.63612213180259E+00 0.00000000000000E+00 3.75279545000000E+00 1.15957726905633E+01 Cartesian forces (hart/bohr); max,rms= 2.00351E-04 8.32594E-05 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 2.00351348207005E-04 0.00000000000000E+00 0.00000000000000E+00 -3.81059259544634E-05 0.00000000000000E+00 0.00000000000000E+00 3.81059259544634E-05 0.00000000000000E+00 0.00000000000000E+00 -2.00351348207005E-04 At the end of Broyden step 8, total energy= -8.35655736427734E+00 Ha. At Broyd/MD step 8, gradients are converged : max grad (force/stress) = 2.0035E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 9.9335E-10; max= 2.2932E-09 0.0000 0.1250 0.0000 1 2.29324E-09 kpt; spin; max resid(k); each band: 2.10E-09 1.17E-09 2.29E-09 3.27E-10 5.80E-10 8.90E-10 6.09E-11 7.40E-10 0.0000 0.3750 0.0000 1 2.10279E-09 kpt; spin; max resid(k); each band: 2.10E-09 3.03E-10 1.73E-09 1.70E-09 1.05E-11 2.95E-10 1.70E-09 4.79E-10 0.1250 0.2500 0.0000 1 2.10543E-09 kpt; spin; max resid(k); each band: 2.11E-09 7.60E-10 1.73E-09 3.05E-10 4.86E-10 7.82E-10 2.05E-11 1.83E-09 0.1250 0.5000 0.0000 1 1.70839E-09 kpt; spin; max resid(k); each band: 1.71E-09 1.71E-09 3.02E-10 3.02E-10 1.68E-09 1.68E-09 3.34E-10 3.34E-10 0.2500 0.3750 0.0000 1 2.09939E-09 kpt; spin; max resid(k); each band: 2.10E-09 3.06E-10 1.74E-09 1.69E-09 1.10E-11 3.00E-10 1.69E-09 4.76E-10 0.3750 0.5000 0.0000 1 1.67102E-09 kpt; spin; max resid(k); each band: 1.67E-09 1.67E-09 2.22E-11 2.22E-11 1.67E-09 1.67E-09 4.82E-11 4.82E-11 reduced coordinates (array xred) for 4 atoms 0.000000000000 0.000000000000 -0.014983778762 -0.500000000000 0.500000000000 0.160869600029 0.000000000000 0.000000000000 0.339130399971 -0.500000000000 0.500000000000 0.514983778762 rms dE/dt= 1.8747E-03; max dE/dt= 4.5113E-03; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.004511265768 2 0.000000000000 0.000000000000 0.000858022473 3 0.000000000000 0.000000000000 -0.000858022473 4 0.000000000000 0.000000000000 0.004511265768 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.17853716266133 2 0.00000000000000 1.98589382893393 1.91681967576635 3 0.00000000000000 0.00000000000000 4.04086181103545 4 0.00000000000000 1.98589382893393 6.13621864946313 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00020035134821 2 0.00000000000000 0.00000000000000 -0.00003810592595 3 0.00000000000000 0.00000000000000 0.00003810592595 4 0.00000000000000 0.00000000000000 -0.00020035134821 frms,max,avg= 8.3259358E-05 2.0035135E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.01030247988743 2 0.00000000000000 0.00000000000000 -0.00195948537033 3 0.00000000000000 0.00000000000000 0.00195948537033 4 0.00000000000000 0.00000000000000 -0.01030247988743 frms,max,avg= 4.2813681E-03 1.0302480E-02 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) = 0.14411 Average Vxc (hartree)= -0.28829 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.1250 0.0000 (reduced coord) -0.23640 -0.18930 -0.11476 -0.01322 0.06559 0.20806 0.25229 0.25913 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.04062 0.00448 0.00056 0.00026 kpt# 2, nband= 8, wtk= 0.12500, kpt= 0.0000 0.3750 0.0000 (reduced coord) -0.15143 -0.10494 -0.03126 0.01449 0.05967 0.06905 0.13255 0.14531 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00013 2.02558 2.05175 1.34518 0.79043 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.1250 0.2500 0.0000 (reduced coord) -0.19372 -0.14695 -0.07283 0.02831 0.10571 0.13373 0.17816 0.24136 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00091 2.09418 1.29429 0.03053 0.00153 kpt# 4, nband= 8, wtk= 0.12500, kpt= 0.1250 0.5000 0.0000 (reduced coord) -0.06790 -0.06790 -0.02186 -0.02186 0.05056 0.05056 0.14982 0.14982 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.01128 2.01128 0.61171 0.61171 kpt# 5, nband= 8, wtk= 0.25000, kpt= 0.2500 0.3750 0.0000 (reduced coord) -0.10948 -0.06333 0.00991 0.05336 0.09801 0.10954 0.16992 0.18523 occupation numbers for kpt# 5 2.00000 2.00000 2.00007 2.01471 2.13888 2.04650 0.10377 0.00592 kpt# 6, nband= 8, wtk= 0.12500, kpt= 0.3750 0.5000 0.0000 (reduced coord) 0.01279 0.01279 0.05784 0.05784 0.12917 0.12917 0.18415 0.18415 occupation numbers for kpt# 6 2.00010 2.00010 2.02194 2.02194 1.48607 1.48607 0.00812 0.00812 ,Min el dens= 6.2647E-04 el/bohr^3 at reduced coord. 0.0000 0.0000 0.7400 , next min= 6.2647E-04 el/bohr^3 at reduced coord. 0.5000 0.5000 0.7600 ,Max el dens= 3.3853E-02 el/bohr^3 at reduced coord. 0.5000 0.8333 0.5000 , next max= 3.3853E-02 el/bohr^3 at reduced coord. 0.8333 0.5000 0.5000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.20528395989640E+00 Hartree energy = 4.54598850556871E+00 XC energy = -3.09332959823432E+00 Ewald energy = -4.78212483657132E+00 PspCore energy = 1.03159553002021E-01 Loc. psp. energy= -1.01449601621324E+01 NL psp energy= 1.81118332593044E+00 >>>>> Internal E= -8.35479925254047E+00 -kT*entropy = -1.75811173686822E-03 >>>>>>>>> Etotal= -8.35655736427734E+00 Other information on the energy : Total energy(eV)= -2.27393495535657E+02 ; Band energy (Ha)= -6.6865670817E-02 -------------------------------------------------------------------------------- rms coord change= 6.5590E-03 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 -0.014983778762 2 0.000000000000 0.000000000000 -0.005797066637 3 0.000000000000 0.000000000000 0.005797066637 4 0.000000000000 0.000000000000 0.014983778762 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.88970935E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.88970935E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.53143622E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.3470E+00 GPa] - sigma(1 1)= 5.55971614E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.55971614E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.92161463E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== 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 26.2695682 G(3)= 0.0000000 0.0000000 0.0380669 Unit cell volume ucvol= 7.3993354E+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 60 ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055 1.02229304E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 11 bands with npw= 498 for ikpt= 1 P newkpt: treating 11 bands with npw= 522 for ikpt= 2 P newkpt: treating 11 bands with npw= 510 for ikpt= 3 P newkpt: treating 11 bands with npw= 532 for ikpt= 4 P newkpt: treating 11 bands with npw= 528 for ikpt= 5 P newkpt: treating 11 bands with npw= 532 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 520.000 519.866 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -10.295100462867 -1.030E+01 4.841E-03 7.837E+02 1.762E-02 1.762E-02 ETOT 2 -10.444136279117 -1.490E-01 1.548E-04 5.098E+01 2.025E-02 2.629E-03 ETOT 3 -10.453257038122 -9.121E-03 7.355E-05 2.367E-01 1.107E-03 1.522E-03 ETOT 4 -10.453632794061 -3.758E-04 3.528E-05 5.758E-03 6.967E-04 2.218E-03 ETOT 5 -10.453639247208 -6.453E-06 5.803E-06 3.562E-03 1.145E-04 2.333E-03 ETOT 6 -10.453642072990 -2.826E-06 1.581E-05 8.077E-05 7.380E-05 2.259E-03 ETOT 7 -10.453642174489 -1.015E-07 1.911E-06 5.546E-06 5.542E-06 2.264E-03 ETOT 8 -10.453642176463 -1.974E-09 5.418E-06 1.099E-07 1.131E-06 2.264E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.131E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.19367772E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.19367772E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.44231427E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.50559090000000E+00 0.00000000000000E+00 3.75279545000000E+00 1.12583863500000E+01 0.00000000000000E+00 0.00000000000000E+00 1.50111818000000E+01 Cartesian forces (hart/bohr); max,rms= 2.26443E-03 9.14709E-04 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -2.26442594314824E-03 0.00000000000000E+00 0.00000000000000E+00 -1.07124959979710E-03 0.00000000000000E+00 0.00000000000000E+00 -2.38439774652086E-20 0.00000000000000E+00 0.00000000000000E+00 1.07124959979710E-03 0.00000000000000E+00 0.00000000000000E+00 2.26442594314824E-03 At the end of Broyden step 0, total energy= -1.04536421764629E+01 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -10.453653775408 -1.045E+01 1.824E-06 3.577E-03 4.303E-05 2.221E-03 ETOT 2 -10.453654603249 -8.278E-07 5.233E-07 1.899E-04 2.092E-05 2.227E-03 ETOT 3 -10.453654642635 -3.939E-08 4.937E-08 2.951E-06 3.672E-06 2.226E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 3.672E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.19686734E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.19686734E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.37541326E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -2.26442594314824E-03 0.00000000000000E+00 3.75279545000000E+00 3.75172420040020E+00 0.00000000000000E+00 0.00000000000000E+00 7.50559090000000E+00 0.00000000000000E+00 3.75279545000000E+00 1.12594575995998E+01 0.00000000000000E+00 0.00000000000000E+00 1.50134462259431E+01 Cartesian forces (hart/bohr); max,rms= 2.22581E-03 9.02189E-04 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -2.22581160258573E-03 0.00000000000000E+00 0.00000000000000E+00 -1.07254395786869E-03 0.00000000000000E+00 0.00000000000000E+00 -1.20702194983738E-20 0.00000000000000E+00 0.00000000000000E+00 1.07254395786869E-03 0.00000000000000E+00 0.00000000000000E+00 2.22581160258573E-03 At the end of Broyden step 1, total energy= -1.04536546426346E+01 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -10.453493274094 -1.045E+01 3.713E-06 1.661E+00 9.592E-04 1.446E-03 ETOT 2 -10.453871997697 -3.787E-04 4.100E-07 9.444E-02 4.423E-04 1.406E-03 ETOT 3 -10.453891572898 -1.958E-05 5.051E-07 1.309E-03 7.732E-05 1.387E-03 ETOT 4 -10.453891924848 -3.520E-07 1.020E-06 2.064E-05 3.346E-05 1.421E-03 ETOT 5 -10.453891931266 -6.418E-09 2.800E-07 1.126E-06 4.095E-06 1.417E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 4.095E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.26932819E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.26932819E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.72052629E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -5.30168011291465E-02 0.00000000000000E+00 3.75279545000000E+00 3.72725651205229E+00 0.00000000000000E+00 0.00000000000000E+00 7.50559090000000E+00 0.00000000000000E+00 3.75279545000000E+00 1.12839252879476E+01 0.00000000000000E+00 0.00000000000000E+00 1.50641986011292E+01 Cartesian forces (hart/bohr); max,rms= 1.41683E-03 6.49895E-04 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -1.41682518133825E-03 0.00000000000000E+00 0.00000000000000E+00 -1.07718806066317E-03 0.00000000000000E+00 0.00000000000000E+00 -5.87629107157671E-20 0.00000000000000E+00 0.00000000000000E+00 1.07718806066317E-03 0.00000000000000E+00 0.00000000000000E+00 1.41682518133825E-03 At the end of Broyden step 2, total energy= -1.04538919312663E+01 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -10.452403051472 -1.045E+01 2.238E-05 7.308E+00 2.285E-03 1.763E-03 ETOT 2 -10.454042624517 -1.640E-03 3.573E-06 4.797E-01 8.537E-04 9.093E-04 ETOT 3 -10.454141625522 -9.900E-05 6.697E-06 6.579E-03 1.520E-04 1.061E-03 ETOT 4 -10.454143294606 -1.669E-06 4.330E-06 8.878E-05 8.255E-05 1.052E-03 ETOT 5 -10.454143325061 -3.045E-08 2.225E-06 5.411E-06 8.767E-06 1.056E-03 ETOT 6 -10.454143326405 -1.344E-09 1.134E-06 3.672E-07 3.576E-07 1.056E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.576E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.43955289E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.43955289E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.29548166E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.80763205236754E-01 0.00000000000000E+00 3.75279545000000E+00 3.66428769297962E+00 0.00000000000000E+00 0.00000000000000E+00 7.50559090000000E+00 0.00000000000000E+00 3.75279545000000E+00 1.13468941070204E+01 0.00000000000000E+00 0.00000000000000E+00 1.51919450052367E+01 Cartesian forces (hart/bohr); max,rms= 1.05594E-03 4.21168E-04 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 4.64057152559629E-04 0.00000000000000E+00 0.00000000000000E+00 -1.05594492742275E-03 0.00000000000000E+00 0.00000000000000E+00 -1.34678238613434E-20 0.00000000000000E+00 0.00000000000000E+00 1.05594492742275E-03 0.00000000000000E+00 0.00000000000000E+00 -4.64057152559629E-04 At the end of Broyden step 3, total energy= -1.04541433264053E+01 Ha. BROYDEN STEP NUMBER 4 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -10.454143761887 -1.045E+01 4.638E-07 8.927E-03 4.151E-05 1.014E-03 ETOT 2 -10.454146104453 -2.343E-06 1.195E-07 4.986E-04 3.396E-05 9.805E-04 ETOT 3 -10.454146216673 -1.122E-07 6.418E-08 1.119E-05 5.974E-06 9.864E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 5.974E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.44490389E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.44490389E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.40765715E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.84798823062555E-01 0.00000000000000E+00 3.75279545000000E+00 3.66099334650660E+00 0.00000000000000E+00 0.00000000000000E+00 7.50559090000000E+00 0.00000000000000E+00 3.75279545000000E+00 1.13501884534934E+01 0.00000000000000E+00 0.00000000000000E+00 1.51959806230626E+01 Cartesian forces (hart/bohr); max,rms= 9.86445E-04 4.01929E-04 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 4.88392642567452E-04 0.00000000000000E+00 0.00000000000000E+00 -9.86444511589996E-04 0.00000000000000E+00 0.00000000000000E+00 3.29284058245109E-21 0.00000000000000E+00 0.00000000000000E+00 9.86444511589996E-04 0.00000000000000E+00 0.00000000000000E+00 -4.88392642567452E-04 At the end of Broyden step 4, total energy= -1.04541462166731E+01 Ha. BROYDEN STEP NUMBER 5 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -10.454147856491 -1.045E+01 9.395E-08 2.589E-02 3.936E-04 5.928E-04 ETOT 2 -10.454158045469 -1.019E-05 1.354E-08 1.186E-03 7.580E-05 5.170E-04 ETOT 3 -10.454158421184 -3.757E-07 9.941E-09 3.850E-05 1.204E-05 5.291E-04 ETOT 4 -10.454158431305 -1.012E-08 6.730E-09 1.806E-06 4.460E-06 5.295E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 4.460E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.45582158E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.45582158E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.64728211E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.92373500964727E-01 0.00000000000000E+00 3.75279545000000E+00 3.64869033674905E+00 0.00000000000000E+00 0.00000000000000E+00 7.50559090000000E+00 0.00000000000000E+00 3.75279545000000E+00 1.13624914632509E+01 0.00000000000000E+00 0.00000000000000E+00 1.52035553009647E+01 Cartesian forces (hart/bohr); max,rms= 5.29458E-04 2.34139E-04 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 3.61707141241512E-04 0.00000000000000E+00 0.00000000000000E+00 -5.29457787084425E-04 0.00000000000000E+00 0.00000000000000E+00 2.41933785559510E-21 0.00000000000000E+00 0.00000000000000E+00 5.29457787084425E-04 0.00000000000000E+00 0.00000000000000E+00 -3.61707141241512E-04 At the end of Broyden step 5, total energy= -1.04541584313049E+01 Ha. BROYDEN STEP NUMBER 6 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -10.454158955658 -1.045E+01 1.559E-08 1.313E-02 4.319E-04 1.695E-04 ETOT 2 -10.454163442900 -4.487E-06 2.018E-09 8.592E-04 4.949E-05 1.200E-04 ETOT 3 -10.454163630231 -1.873E-07 1.415E-09 4.830E-05 8.092E-06 1.281E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 8.092E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.45605860E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.45605860E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.64009289E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.91783393517739E-01 0.00000000000000E+00 3.75279545000000E+00 3.64063073087750E+00 0.00000000000000E+00 0.00000000000000E+00 7.50559090000000E+00 0.00000000000000E+00 3.75279545000000E+00 1.13705510691225E+01 0.00000000000000E+00 0.00000000000000E+00 1.52029651935177E+01 Cartesian forces (hart/bohr); max,rms= 1.28092E-04 5.58022E-05 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 1.28091695356857E-04 0.00000000000000E+00 0.00000000000000E+00 -8.33466838618252E-05 0.00000000000000E+00 0.00000000000000E+00 6.88214269644119E-23 0.00000000000000E+00 0.00000000000000E+00 8.33466838618252E-05 0.00000000000000E+00 0.00000000000000E+00 -1.28091695356857E-04 At the end of Broyden step 6, total energy= -1.04541636302310E+01 Ha. At Broyd/MD step 6, gradients are converged : max grad (force/stress) = 1.2809E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.4461E-10; max= 1.4155E-09 0.0000 0.1250 0.0000 1 1.41547E-09 kpt; spin; max resid(k); each band: 1.07E-09 9.26E-10 9.67E-10 4.92E-10 1.21E-09 1.02E-09 7.75E-10 1.85E-10 1.20E-10 6.88E-10 1.42E-09 0.0000 0.3750 0.0000 1 1.02718E-09 kpt; spin; max resid(k); each band: 1.03E-09 7.45E-10 6.14E-10 2.33E-10 7.70E-10 9.97E-11 9.94E-10 5.49E-10 5.42E-10 3.55E-10 8.44E-10 0.1250 0.2500 0.0000 1 1.16583E-09 kpt; spin; max resid(k); each band: 1.07E-09 7.51E-10 7.49E-10 2.33E-10 1.17E-09 8.12E-10 3.15E-10 1.06E-10 3.41E-10 5.27E-10 1.32E-10 0.1250 0.5000 0.0000 1 1.00105E-09 kpt; spin; max resid(k); each band: 9.80E-10 1.00E-09 7.15E-10 6.70E-11 5.77E-10 5.33E-10 2.76E-10 6.47E-11 9.69E-10 9.06E-10 7.87E-10 0.2500 0.3750 0.0000 1 9.86661E-10 kpt; spin; max resid(k); each band: 9.87E-10 7.36E-10 5.69E-10 2.34E-10 3.13E-10 1.12E-10 7.10E-10 5.50E-10 4.99E-10 4.13E-10 1.31E-10 0.3750 0.5000 0.0000 1 3.39691E-10 kpt; spin; max resid(k); each band: 2.95E-10 3.40E-10 1.03E-10 8.43E-11 3.27E-10 2.85E-10 1.13E-10 1.52E-10 9.20E-11 1.40E-10 3.27E-11 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 -0.007300591788 -0.500000000000 0.500000000000 0.138587384082 0.000000000000 0.000000000000 0.285714285714 -0.500000000000 0.500000000000 0.432841187346 0.000000000000 0.000000000000 0.578729163217 rms dE/dt= 1.4659E-03; max dE/dt= 3.3649E-03; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.003364913521 2 0.000000000000 0.000000000000 0.002189481392 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 -0.002189481392 5 0.000000000000 0.000000000000 0.003364913521 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.10148740125948 2 0.00000000000000 1.98589382893393 1.92653881571852 3 0.00000000000000 0.00000000000000 3.97178765786786 4 0.00000000000000 1.98589382893393 6.01703650001721 5 0.00000000000000 0.00000000000000 8.04506271699520 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00012809169536 2 0.00000000000000 0.00000000000000 -0.00008334668386 3 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 0.00008334668386 5 0.00000000000000 0.00000000000000 -0.00012809169536 frms,max,avg= 5.5802213E-05 1.2809170E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00658673938045 2 0.00000000000000 0.00000000000000 -0.00428585852731 3 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 0.00428585852731 5 0.00000000000000 0.00000000000000 -0.00658673938045 frms,max,avg= 2.8694650E-03 6.5867394E-03 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) = 0.16780 Average Vxc (hartree)= -0.29440 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 11, wtk= 0.12500, kpt= 0.0000 0.1250 0.0000 (reduced coord) -0.22757 -0.19454 -0.13904 -0.06708 0.02107 0.09529 0.19211 0.26105 0.28906 0.32576 0.33778 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00001 2.06101 0.12441 0.00208 0.00013 0.00000 0.00000 kpt# 2, nband= 11, wtk= 0.12500, kpt= 0.0000 0.3750 0.0000 (reduced coord) -0.14258 -0.10998 -0.05522 0.01574 0.02324 0.05522 0.10083 0.11160 0.16821 0.18524 0.25998 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00001 2.00136 2.08375 2.12825 0.82399 0.25260 0.00225 kpt# 3, nband= 11, wtk= 0.25000, kpt= 0.1250 0.2500 0.0000 (reduced coord) -0.18489 -0.15207 -0.09693 -0.02543 0.06232 0.13490 0.14260 0.17363 0.22418 0.23585 0.29437 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00319 2.01970 1.84389 0.60736 0.00197 0.00513 0.00006 kpt# 4, nband= 11, wtk= 0.12500, kpt= 0.1250 0.5000 0.0000 (reduced coord) -0.05973 -0.05829 -0.02956 -0.02405 0.02626 0.02833 0.09282 0.10202 0.17330 0.19805 0.24188 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00002 2.00003 2.05199 2.08894 0.61968 0.05689 0.00514 kpt# 5, nband= 11, wtk= 0.25000, kpt= 0.2500 0.3750 0.0000 (reduced coord) -0.10065 -0.06831 -0.01389 0.05655 0.06215 0.09376 0.14087 0.14954 0.20752 0.22225 0.23357 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00161 2.00313 2.05533 1.89094 1.61537 0.00887 0.00124 0.00484 kpt# 6, nband= 11, wtk= 0.12500, kpt= 0.3750 0.5000 0.0000 (reduced coord) 0.02099 0.02229 0.05056 0.05565 0.10428 0.10830 0.17159 0.17838 0.19157 0.19434 0.22008 occupation numbers for kpt# 6 2.00001 2.00001 2.00075 2.00144 2.09888 2.11596 0.68557 0.44186 0.13237 0.09484 0.00053 ,Min el dens= 2.7500E-04 el/bohr^3 at reduced coord. 0.5000 0.5000 0.7833 , next min= 2.8213E-04 el/bohr^3 at reduced coord. 0.5000 0.4167 0.7833 ,Max el dens= 3.4094E-02 el/bohr^3 at reduced coord. 0.0000 0.6667 0.5667 , next max= 3.4094E-02 el/bohr^3 at reduced coord. 0.0000 0.3333 0.5667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.12905688550916E+00 Hartree energy = 7.06492597646498E+00 XC energy = -3.92778576755168E+00 Ewald energy = -4.88087246874422E+00 PspCore energy = 1.38160115627707E-01 Loc. psp. energy= -1.52415554432127E+01 NL psp energy= 2.26643573751093E+00 >>>>> Internal E= -1.04516349643958E+01 -kT*entropy = -2.52866583517229E-03 >>>>>>>>> Etotal= -1.04541636302310E+01 Other information on the energy : Total energy(eV)= -2.84472266168132E+02 ; Band energy (Ha)= 1.6740568470E-01 -------------------------------------------------------------------------------- rms coord change= 3.0882E-03 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 -0.007300591788 2 0.000000000000 0.000000000000 -0.004269758775 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.004269758775 5 0.000000000000 0.000000000000 0.007300591788 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.45605860E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.45605860E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.64009289E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0168E+00 GPa] - sigma(1 1)= 4.28387176E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.28387176E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.82531926E-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 etotal1 -6.2547004586E+00 etotal2 -8.3565573643E+00 etotal3 -1.0454163630E+01 fcart1 0.0000000000E+00 0.0000000000E+00 9.0743383413E-05 0.0000000000E+00 0.0000000000E+00 1.0720260739E-21 0.0000000000E+00 0.0000000000E+00 -9.0743383413E-05 fcart2 0.0000000000E+00 0.0000000000E+00 2.0035134821E-04 0.0000000000E+00 0.0000000000E+00 -3.8105925954E-05 0.0000000000E+00 0.0000000000E+00 3.8105925954E-05 0.0000000000E+00 0.0000000000E+00 -2.0035134821E-04 fcart3 0.0000000000E+00 0.0000000000E+00 1.2809169536E-04 0.0000000000E+00 0.0000000000E+00 -8.3346683862E-05 0.0000000000E+00 0.0000000000E+00 6.8821426964E-23 0.0000000000E+00 0.0000000000E+00 8.3346683862E-05 0.0000000000E+00 0.0000000000E+00 -1.2809169536E-04 ionmov 3 iprcel 45 jdtset 1 2 3 kpt 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 5.00000000E-01 0.00000000E+00 kptrlen 3.00223636E+01 kptopt 1 kptrlatt 4 -4 0 4 4 0 0 0 1 P mkmem 6 natom1 3 natom2 4 natom3 5 nband1 7 nband2 8 nband3 11 ndtset 3 ngfft1 12 12 45 ngfft2 12 12 50 ngfft3 12 12 60 nkpt 6 nstep 10 nsym 16 ntime 10 ntypat 1 occ1 2.000000 2.000000 2.000000 2.131980 0.002617 0.000180 0.000000 2.000000 2.000000 2.000626 2.016370 2.120903 0.106480 0.005206 2.000000 2.000000 2.000114 1.506577 0.835086 0.004823 0.001266 2.000000 2.000000 2.000300 2.000485 1.689132 0.588663 0.002991 2.000000 2.000000 2.036669 2.141826 1.001181 0.004590 0.002422 2.000374 2.000656 2.130086 2.128449 0.000412 0.001816 0.003164 occ2 2.000000 2.000000 2.000000 2.000001 2.040619 0.004478 0.000557 0.000265 2.000000 2.000000 2.000000 2.000133 2.025584 2.051752 1.345176 0.790434 2.000000 2.000000 2.000000 2.000906 2.094181 1.294286 0.030535 0.001528 2.000000 2.000000 2.000000 2.000000 2.011280 2.011280 0.611707 0.611707 2.000000 2.000000 2.000067 2.014708 2.138881 2.046501 0.103773 0.005917 2.000103 2.000103 2.021940 2.021940 1.486069 1.486069 0.008118 0.008118 occ3 2.000000 2.000000 2.000000 2.000000 2.000009 2.061011 0.124413 0.002083 0.000125 0.000000 0.000000 2.000000 2.000000 2.000000 2.000003 2.000013 2.001363 2.083752 2.128253 0.823987 0.252596 0.002249 2.000000 2.000000 2.000000 2.000000 2.003189 2.019704 1.843889 0.607360 0.001972 0.005131 0.000063 2.000000 2.000000 2.000000 2.000000 2.000021 2.000029 2.051988 2.088938 0.619682 0.056887 0.005137 2.000000 2.000000 2.000000 2.001608 2.003126 2.055326 1.890938 1.615367 0.008872 0.001239 0.004837 2.000009 2.000011 2.000751 2.001438 2.098877 2.115965 0.685569 0.441855 0.132369 0.094843 0.000530 occopt 4 rprim1 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E+00 rprim2 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00 rprim3 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.5000000000E+00 shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00 spgroup1 123 spgroup2 129 spgroup3 123 strten1 1.7332410733E-04 1.7332410733E-04 2.9910252442E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 1.8897093544E-04 1.8897093544E-04 6.5314362193E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 1.4560586049E-04 1.4560586049E-04 1.6400928935E-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 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 toldff 5.00000000E-05 tolmxf 5.00000000E-04 typat1 1 1 1 typat2 1 1 1 1 typat3 1 1 1 1 1 wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500 xangst1 0.0000000000E+00 0.0000000000E+00 -9.5523055663E-02 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 4.0673107135E+00 xangst2 0.0000000000E+00 0.0000000000E+00 -1.7853716266E-01 0.0000000000E+00 1.9858938289E+00 1.9168196758E+00 0.0000000000E+00 0.0000000000E+00 4.0408618110E+00 0.0000000000E+00 1.9858938289E+00 6.1362186495E+00 xangst3 0.0000000000E+00 0.0000000000E+00 -1.0148740126E-01 0.0000000000E+00 1.9858938289E+00 1.9265388157E+00 0.0000000000E+00 0.0000000000E+00 3.9717876579E+00 0.0000000000E+00 1.9858938289E+00 6.0170365000E+00 0.0000000000E+00 0.0000000000E+00 8.0450627170E+00 xcart1 0.0000000000E+00 0.0000000000E+00 -1.8051241382E-01 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.6861033138E+00 xcart2 0.0000000000E+00 0.0000000000E+00 -3.3738634056E-01 0.0000000000E+00 3.7527954500E+00 3.6222642182E+00 0.0000000000E+00 0.0000000000E+00 7.6361221318E+00 0.0000000000E+00 3.7527954500E+00 1.1595772691E+01 xcart3 0.0000000000E+00 0.0000000000E+00 -1.9178339352E-01 0.0000000000E+00 3.7527954500E+00 3.6406307309E+00 0.0000000000E+00 0.0000000000E+00 7.5055909000E+00 0.0000000000E+00 3.7527954500E+00 1.1370551069E+01 0.0000000000E+00 0.0000000000E+00 1.5202965194E+01 xred1 0.0000000000E+00 0.0000000000E+00 -9.6201573590E-03 -5.0000000000E-01 5.0000000000E-01 2.0000000000E-01 0.0000000000E+00 0.0000000000E+00 4.0962015736E-01 xred2 0.0000000000E+00 0.0000000000E+00 -1.4983778762E-02 -5.0000000000E-01 5.0000000000E-01 1.6086960003E-01 0.0000000000E+00 0.0000000000E+00 3.3913039997E-01 -5.0000000000E-01 5.0000000000E-01 5.1498377876E-01 xred3 0.0000000000E+00 0.0000000000E+00 -7.3005917883E-03 -5.0000000000E-01 5.0000000000E-01 1.3858738408E-01 0.0000000000E+00 0.0000000000E+00 2.8571428571E-01 -5.0000000000E-01 5.0000000000E-01 4.3284118735E-01 0.0000000000E+00 0.0000000000E+00 5.7872916322E-01 znucl 13.00000 ================================================================================ - Total cpu time (s,m,h): 134.6 2.24 0.037 - Total wall clock time (s,m,h): 135.6 2.26 0.038 - 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) 70.980 52.7 71.642 52.8 35259 - nonlop(apply) 12.400 9.2 13.010 9.6 35259 - projbd 11.230 8.3 11.302 8.3 56238 - fourwf(den) 5.590 4.2 5.768 4.3 4995 - fourwf(r->G) 2.990 2.2 2.928 2.2 7741 - getghc-other 2.780 2.1 2.648 2.0 -1 - nonlop(forces) 2.750 2.0 2.763 2.0 5016 - vtowfk(ssdiag) 2.430 1.8 2.505 1.8 -1 - dielmt 2.310 1.7 2.310 1.7 27 - ewald 1.140 0.8 1.168 0.9 20 - stress 1.100 0.8 1.127 0.8 20 - ewald2 1.040 0.8 1.062 0.8 20 - vtorho(4)-mkrho- 0.820 0.6 0.782 0.6 190 - fourdp 0.800 0.6 0.717 0.5 553 - nonlop(forstr) 0.780 0.6 0.805 0.6 1058 - forces 0.760 0.6 0.750 0.6 95 - fourwf(G->r) 0.660 0.5 0.842 0.6 1536 - 49 others 4.140 3.1 4.309 3.2 - subtotal 124.700 92.6 126.438 93.2 ================================================================================ Calculation completed. .Delivered 1 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 134.6 wall= 135.6