.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/t46.in - output file -> t46.out - root for input files -> t46i - root for output files -> t46o 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 ================================================================================ P This job should need less than 2.911 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/m m m (#123); 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 = 7 mffmem = 1 P mgfft = 50 mkmem = 6 mpssoang= 3 mpw = 452 mqgrid = 3001 natom = 3 nfft = 7200 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 3.135 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.292 Mbytes ; DEN or POT disk file : 0.057 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 jdtset 1 2 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 natom 3 nband 7 ndtset 2 ngfft1 12 12 45 ngfft2 12 12 50 nkpt 6 nstep 10 nsym 16 ntime 10 ntypat 1 occ 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 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 shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00 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 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 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000 toldff 5.00000000E-05 tolmxf 5.00000000E-04 typat 1 1 1 wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500 xangst 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 xcart 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 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 znucl 13.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == 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 -6.2522171487473 -6.386E-02 2.805E-04 5.032E+00 1.204E-02 3.968E-03 ETOT 3 -6.2525357948371 -3.186E-04 3.611E-05 5.689E+00 4.585E-04 3.510E-03 ETOT 4 -6.2537445278264 -1.209E-03 1.973E-05 5.115E-01 1.398E-03 4.907E-03 ETOT 5 -6.2535825666300 1.620E-04 6.093E-06 1.427E+00 1.146E-03 3.761E-03 ETOT 6 -6.2538163980299 -2.338E-04 2.303E-06 4.956E-01 7.413E-04 4.502E-03 ETOT 7 -6.2538425255155 -2.613E-05 9.199E-07 5.061E-01 3.799E-04 4.122E-03 ETOT 8 -6.2538553668779 -1.284E-05 1.985E-07 4.690E-01 1.996E-04 4.322E-03 ETOT 9 -6.2538428786872 1.249E-05 2.311E-07 4.823E-01 2.108E-04 4.111E-03 ETOT 10 -6.2538519290804 -9.050E-06 1.823E-08 4.434E-01 8.077E-06 4.119E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.32923805E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.32923805E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -8.28846056E-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= 4.11925E-03 1.94183E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -4.11925307728104E-03 0.00000000000000E+00 0.00000000000000E+00 -1.18725784773478E-19 0.00000000000000E+00 0.00000000000000E+00 4.11925307728104E-03 At the end of Broyden step 0, total energy= -6.25385192908043E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2518907546453 -6.252E+00 4.057E-08 5.577E+00 1.121E-03 5.240E-03 ETOT 2 -6.2539547074412 -2.064E-03 1.456E-08 8.637E-02 1.030E-03 4.210E-03 ETOT 3 -6.2539632651431 -8.558E-06 2.121E-07 9.316E-02 7.935E-05 4.289E-03 ETOT 4 -6.2539860869528 -2.282E-05 3.898E-07 4.768E-03 9.854E-05 4.190E-03 ETOT 5 -6.2539844348106 1.652E-06 3.719E-08 1.215E-02 6.017E-05 4.251E-03 ETOT 6 -6.2539866256517 -2.191E-06 1.302E-08 3.713E-03 2.469E-05 4.226E-03 ETOT 7 -6.2539868677110 -2.421E-07 3.351E-09 3.674E-03 8.937E-06 4.217E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 8.937E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.31762740E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.31762740E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.10941155E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -4.11925307728104E-03 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.50971015307728E+00 Cartesian forces (hart/bohr); max,rms= 4.21702E-03 1.98792E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -4.21702073385570E-03 0.00000000000000E+00 0.00000000000000E+00 1.35666443718564E-19 0.00000000000000E+00 0.00000000000000E+00 4.21702073385570E-03 At the end of Broyden step 1, total energy= -6.25398686771100E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2540354307677 -6.254E+00 2.348E-10 9.400E-03 2.349E-04 3.982E-03 ETOT 2 -6.2540383324682 -2.902E-06 2.203E-11 2.001E-04 7.266E-05 4.055E-03 ETOT 3 -6.2540382177721 1.147E-07 2.976E-09 8.256E-04 2.301E-05 4.032E-03 ETOT 4 -6.2540384522109 -2.344E-07 1.745E-09 3.880E-05 1.889E-05 4.051E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.889E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.33711926E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.33711926E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.15143778E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.02981326932050E-02 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.51588903269320E+00 Cartesian forces (hart/bohr); max,rms= 4.05066E-03 1.90950E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -4.05065591405427E-03 0.00000000000000E+00 0.00000000000000E+00 -3.45871786795506E-20 0.00000000000000E+00 0.00000000000000E+00 4.05065591405427E-03 At the end of Broyden step 2, total energy= -6.25403845221090E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2541277408079 -6.254E+00 1.412E-09 1.207E-02 3.079E-04 3.743E-03 ETOT 2 -6.2541317109038 -3.970E-06 4.299E-10 5.883E-03 4.465E-05 3.698E-03 ETOT 3 -6.2541341229030 -2.412E-06 1.840E-08 1.952E-04 1.727E-05 3.715E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 1.727E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.36976773E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.36976773E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.78875128E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -2.26060309598866E-02 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.52819693095989E+00 Cartesian forces (hart/bohr); max,rms= 3.71537E-03 1.75144E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -3.71536894289823E-03 0.00000000000000E+00 0.00000000000000E+00 5.73864821764789E-20 0.00000000000000E+00 0.00000000000000E+00 3.71536894289823E-03 At the end of Broyden step 3, total energy= -6.25413412290295E+00 Ha. BROYDEN STEP NUMBER 4 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2543705253990 -6.254E+00 1.235E-07 4.317E-01 2.130E-03 1.586E-03 ETOT 2 -6.2545107989367 -1.403E-04 3.068E-08 1.990E-01 1.258E-04 1.460E-03 ETOT 3 -6.2545906581272 -7.986E-05 5.701E-07 6.753E-03 6.057E-05 1.520E-03 ETOT 4 -6.2545901412224 5.169E-07 1.008E-08 6.871E-03 7.578E-05 1.596E-03 ETOT 5 -6.2545911807591 -1.040E-06 8.271E-09 1.788E-03 6.255E-05 1.659E-03 ETOT 6 -6.2545905555080 6.253E-07 9.972E-09 3.597E-03 8.943E-05 1.569E-03 ETOT 7 -6.2545913366891 -7.812E-07 1.855E-09 1.288E-03 1.284E-05 1.582E-03 ETOT 8 -6.2545915640020 -2.273E-07 1.793E-09 1.011E-03 1.913E-05 1.563E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.913E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58030620E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.58030620E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.08755668E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.08567045909631E-01 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.61415794590963E+00 Cartesian forces (hart/bohr); max,rms= 1.56301E-03 7.36811E-04 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -1.56301186437835E-03 0.00000000000000E+00 0.00000000000000E+00 -6.28216102546940E-21 0.00000000000000E+00 0.00000000000000E+00 1.56301186437835E-03 At the end of Broyden step 4, total energy= -6.25459156400200E+00 Ha. BROYDEN STEP NUMBER 5 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2545948927231 -6.255E+00 1.021E-07 2.001E-01 1.336E-03 2.273E-04 ETOT 2 -6.2545785639475 1.633E-05 4.995E-08 2.735E-01 6.445E-05 1.628E-04 ETOT 3 -6.2546972299789 -1.187E-04 8.951E-07 3.299E-03 4.459E-05 2.074E-04 ETOT 4 -6.2546967531476 4.768E-07 9.378E-09 3.853E-03 6.682E-05 2.742E-04 ETOT 5 -6.2546975406153 -7.875E-07 6.099E-09 8.234E-04 3.173E-05 3.060E-04 ETOT 6 -6.2546970984426 4.422E-07 6.185E-09 1.969E-03 7.994E-05 2.260E-04 ETOT 7 -6.2546976408385 -5.424E-07 1.665E-09 4.762E-04 1.309E-05 2.391E-04 ETOT 8 -6.2546977221320 -8.129E-08 7.933E-10 3.359E-04 1.991E-06 2.411E-04 At SCF step 8, forces are converged : for the second time, max diff in force= 1.991E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.70317355E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70317355E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.46471451E-06 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.65213074103296E-01 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.67080397410329E+00 Cartesian forces (hart/bohr); max,rms= 2.41113E-04 1.13662E-04 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -2.41113028946510E-04 0.00000000000000E+00 0.00000000000000E+00 2.75726870851009E-21 0.00000000000000E+00 0.00000000000000E+00 2.41113028946510E-04 At the end of Broyden step 5, total energy= -6.25469772213196E+00 Ha. At Broyd/MD step 5, gradients are converged : max grad (force/stress) = 2.4111E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.6035E-10; max= 7.9325E-10 0.0000 0.1250 0.0000 1 7.93250E-10 kpt; spin; max resid(k); each band: 7.93E-10 3.53E-10 7.03E-10 3.52E-10 4.66E-10 7.37E-11 6.59E-12 0.0000 0.3750 0.0000 1 6.33014E-10 kpt; spin; max resid(k); each band: 6.20E-10 3.56E-10 6.11E-10 6.19E-10 1.57E-11 3.45E-10 6.33E-10 0.1250 0.2500 0.0000 1 7.86654E-10 kpt; spin; max resid(k); each band: 7.87E-10 3.55E-10 6.84E-10 3.57E-10 1.01E-11 6.03E-12 2.91E-10 0.1250 0.5000 0.0000 1 6.23735E-10 kpt; spin; max resid(k); each band: 6.19E-10 6.22E-10 3.45E-10 2.32E-12 6.19E-10 6.24E-10 3.45E-10 0.2500 0.3750 0.0000 1 6.16807E-10 kpt; spin; max resid(k); each band: 6.12E-10 3.58E-10 1.12E-11 6.17E-10 1.25E-11 3.51E-10 6.29E-11 0.3750 0.5000 0.0000 1 6.49892E-10 kpt; spin; max resid(k); each band: 6.27E-10 1.26E-11 2.12E-12 2.20E-12 8.99E-11 1.15E-10 6.50E-10 reduced coordinates (array xred) for 3 atoms 0.000000000000 0.000000000000 -0.008804800384 -0.500000000000 0.500000000000 0.200000000000 0.000000000000 0.000000000000 0.408804800384 rms dE/dt= 2.1327E-03; max dE/dt= 4.5242E-03; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.004524239390 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 -0.004524239390 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.08742699374168 2 0.00000000000000 1.98589382893393 1.98589382893393 3 0.00000000000000 0.00000000000000 4.05921465160954 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00024111302895 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 0.00024111302895 frms,max,avg= 1.1366177E-04 2.4111303E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.01239852965078 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 0.01239852965078 frms,max,avg= 5.8447229E-03 1.2398530E-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) = 0.11270 Average Vxc (hartree)= -0.27121 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 7, wtk= 0.12500, kpt= 0.0000 0.1250 0.0000 (reduced coord) -0.25711 -0.17609 -0.05908 0.05820 0.17179 0.23025 0.30433 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.13346 0.00300 0.00020 0.00000 kpt# 2, nband= 7, wtk= 0.12500, kpt= 0.0000 0.3750 0.0000 (reduced coord) -0.17229 -0.09221 -0.00670 0.02373 0.07077 0.13880 0.18638 occupation numbers for kpt# 2 2.00000 2.00000 2.00056 2.01729 2.12232 0.10018 0.00517 kpt# 3, nband= 7, wtk= 0.25000, kpt= 0.1250 0.2500 0.0000 (reduced coord) -0.21451 -0.13396 -0.01734 0.09775 0.11205 0.18953 0.21324 occupation numbers for kpt# 3 2.00000 2.00000 2.00013 1.48663 0.86892 0.00485 0.00116 kpt# 4, nband= 7, wtk= 0.12500, kpt= 0.1250 0.5000 0.0000 (reduced coord) -0.09110 -0.08651 -0.01140 -0.00815 0.09289 0.11977 0.20090 occupation numbers for kpt# 4 2.00000 2.00000 2.00030 2.00046 1.67152 0.56151 0.00292 kpt# 5, nband= 7, wtk= 0.25000, kpt= 0.2500 0.3750 0.0000 (reduced coord) -0.13044 -0.05083 0.03201 0.06452 0.10875 0.17763 0.20304 occupation numbers for kpt# 5 2.00000 2.00000 2.03452 2.14162 1.01183 0.00469 0.00255 kpt# 6, nband= 7, wtk= 0.12500, kpt= 0.3750 0.5000 0.0000 (reduced coord) -0.01054 -0.00631 0.06914 0.06930 0.15843 0.16798 0.17276 occupation numbers for kpt# 6 2.00033 2.00059 2.13072 2.13001 0.00079 0.00155 0.00335 ,Min el dens= 2.2078E-04 el/bohr^3 at reduced coord. 0.5000 0.5000 0.6889 , next min= 2.2078E-04 el/bohr^3 at reduced coord. 0.5000 0.5000 0.7111 ,Max el dens= 3.4176E-02 el/bohr^3 at reduced coord. 0.0000 0.6667 0.4000 , next max= 3.4176E-02 el/bohr^3 at reduced coord. 0.0000 0.3333 0.4000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.39321563242847E+00 Hartree energy = 3.35671372908463E+00 XC energy = -2.30542151247240E+00 Ewald energy = -3.39344736304871E+00 PspCore energy = 6.96326982763642E-02 Loc. psp. energy= -7.74437530388624E+00 NL psp energy= 1.37042273355827E+00 >>>>> Internal E= -6.25325938605961E+00 -kT*entropy = -1.43833607234739E-03 >>>>>>>>> Etotal= -6.25469772213196E+00 Other information on the energy : Total energy(eV)= -1.70198984648207E+02 ; Band energy (Ha)= -2.7119599380E-01 -------------------------------------------------------------------------------- rms coord change= 4.1506E-03 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 -0.008804800384 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.008804800384 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.70317355E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70317355E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.46471451E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3164E+00 GPa] - sigma(1 1)= 5.01090892E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.01090892E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -7.25143949E-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 -------------------------------------------------------------------------------- P newkpt: treating 7 bands with npw= 432 for ikpt= 1 P newkpt: treating 7 bands with npw= 442 for ikpt= 2 P newkpt: treating 7 bands with npw= 438 for ikpt= 3 P newkpt: treating 7 bands with npw= 452 for ikpt= 4 P newkpt: treating 7 bands with npw= 450 for ikpt= 5 P newkpt: treating 7 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 -6.1876590032719 -6.188E+00 3.689E-03 2.068E+02 8.148E-03 8.148E-03 ETOT 2 -6.2528337071427 -6.517E-02 5.160E-05 9.840E+00 1.274E-02 4.592E-03 ETOT 3 -6.2528106454757 2.306E-05 1.674E-05 1.226E+01 6.288E-04 3.964E-03 ETOT 4 -6.2544369802360 -1.626E-03 2.327E-05 2.490E+00 1.681E-03 5.644E-03 ETOT 5 -6.2539038987625 5.331E-04 9.902E-06 5.532E+00 1.492E-03 4.152E-03 ETOT 6 -6.2542597083928 -3.558E-04 1.133E-06 3.681E+00 2.357E-04 4.388E-03 ETOT 7 -6.2545050102473 -2.453E-04 2.923E-06 2.707E+00 8.241E-04 5.212E-03 ETOT 8 -6.2543512969081 1.537E-04 1.618E-06 3.466E+00 5.994E-04 4.612E-03 ETOT 9 -6.2544343615748 -8.306E-05 3.499E-07 2.810E+00 3.407E-05 4.646E-03 ETOT 10 -6.2496510434573 4.783E-03 4.034E-05 1.131E+01 3.152E-03 1.494E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.52904620E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.52904620E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.01017149E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; maximum force difference= 3.152E-03 exceeds toldff= 5.000E-05 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= 1.49402E-03 7.04286E-04 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -1.49401519666842E-03 0.00000000000000E+00 0.00000000000000E+00 -1.58112816820803E-20 0.00000000000000E+00 0.00000000000000E+00 1.49401519666842E-03 At the end of Broyden step 0, total energy= -6.24965104345733E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.1486643579449 -6.149E+00 2.369E-05 3.237E+02 5.650E-03 7.144E-03 ETOT 2 -6.2208112521036 -7.215E-02 6.750E-07 1.150E+02 1.303E-03 8.448E-03 ETOT 3 -6.2530495182494 -3.224E-02 2.204E-04 4.536E+00 3.516E-03 4.932E-03 ETOT 4 -6.2537198473870 -6.703E-04 1.214E-05 5.674E+00 5.929E-04 5.525E-03 ETOT 5 -6.2546252068203 -9.054E-04 5.137E-04 1.142E+00 4.091E-04 5.115E-03 ETOT 6 -6.2545886557870 3.655E-05 2.067E-06 1.919E+00 4.296E-04 5.545E-03 ETOT 7 -6.2546810547975 -9.240E-05 9.941E-06 1.238E+00 2.944E-04 5.251E-03 ETOT 8 -6.2546778275242 3.227E-06 9.799E-08 1.287E+00 5.074E-05 5.301E-03 ETOT 9 -6.2546537050790 2.412E-05 3.603E-07 1.496E+00 1.605E-04 5.462E-03 ETOT 10 -6.2546896443574 -3.594E-05 4.041E-07 1.243E+00 2.169E-04 5.245E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.15317478E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.15317478E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.71063803E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; maximum force difference= 2.169E-04 exceeds toldff= 5.000E-05 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.49401519666842E-03 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.50708491519667E+00 Cartesian forces (hart/bohr); max,rms= 5.24490E-03 2.47247E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -5.24490089490016E-03 0.00000000000000E+00 0.00000000000000E+00 -1.13502414932076E-19 0.00000000000000E+00 0.00000000000000E+00 5.24490089490016E-03 At the end of Broyden step 1, total energy= -6.25468964435741E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2542753181189 -6.254E+00 1.382E-06 1.749E+00 8.049E-04 4.440E-03 ETOT 2 -6.2547481620082 -4.728E-04 4.257E-09 3.569E-01 4.053E-04 4.845E-03 ETOT 3 -6.2548238283718 -7.567E-05 5.119E-07 4.833E-02 2.210E-04 5.066E-03 ETOT 4 -6.2548265403836 -2.712E-06 8.564E-08 6.234E-02 5.884E-05 5.008E-03 ETOT 5 -6.2548366545321 -1.011E-05 3.826E-07 7.561E-03 2.622E-05 5.034E-03 ETOT 6 -6.2548356585958 9.959E-07 1.632E-08 1.384E-02 1.390E-05 5.020E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.390E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17874373E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.17874373E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.40383737E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -3.73503799167750E-03 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.50932593799167E+00 Cartesian forces (hart/bohr); max,rms= 5.01986E-03 2.36638E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -5.01985818524854E-03 0.00000000000000E+00 0.00000000000000E+00 -1.14631792195082E-19 0.00000000000000E+00 0.00000000000000E+00 5.01985818524854E-03 At the end of Broyden step 2, total energy= -6.25483565859580E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2548304584947 -6.255E+00 8.756E-09 1.174E-01 1.217E-04 5.142E-03 ETOT 2 -6.2548690002358 -3.854E-05 5.586E-09 2.327E-03 1.959E-04 4.946E-03 ETOT 3 -6.2548704904840 -1.490E-06 9.047E-09 1.790E-03 3.224E-05 4.978E-03 ETOT 4 -6.2548704687066 2.178E-08 1.009E-08 2.917E-03 2.050E-05 4.998E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 2.050E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.18141393E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.18141393E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.90054782E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -7.09657218417645E-03 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.51268747218418E+00 Cartesian forces (hart/bohr); max,rms= 4.99841E-03 2.35627E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -4.99841107216458E-03 0.00000000000000E+00 0.00000000000000E+00 -6.09863722023096E-20 0.00000000000000E+00 0.00000000000000E+00 4.99841107216458E-03 At the end of Broyden step 3, total energy= -6.25487046870660E+00 Ha. BROYDEN STEP NUMBER 4 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2549120971522 -6.255E+00 3.168E-09 2.868E-02 2.451E-04 4.753E-03 ETOT 2 -6.2549203294146 -8.232E-06 1.954E-09 7.416E-04 1.058E-04 4.859E-03 ETOT 3 -6.2549202192390 1.102E-07 6.299E-09 2.142E-03 2.327E-05 4.836E-03 ETOT 4 -6.2549206012883 -3.820E-07 8.271E-09 2.446E-04 2.232E-05 4.858E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 2.232E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.19387726E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.19387726E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.92709506E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.21388734729366E-02 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.51772977347294E+00 Cartesian forces (hart/bohr); max,rms= 4.85822E-03 2.29019E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -4.85822337149339E-03 0.00000000000000E+00 0.00000000000000E+00 1.08420217248550E-19 0.00000000000000E+00 0.00000000000000E+00 4.85822337149339E-03 At the end of Broyden step 4, total energy= -6.25492060128834E+00 Ha. BROYDEN STEP NUMBER 5 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2549897467276 -6.255E+00 2.593E-08 5.368E-03 1.825E-04 4.676E-03 ETOT 2 -6.2549921462900 -2.400E-06 7.022E-10 1.438E-03 2.890E-05 4.647E-03 ETOT 3 -6.2549926156330 -4.693E-07 3.677E-09 1.185E-04 8.381E-06 4.655E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 8.381E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.21051448E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.21051448E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.71894454E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.97023254060802E-02 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.52529322540608E+00 Cartesian forces (hart/bohr); max,rms= 4.65519E-03 2.19448E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -4.65519253929779E-03 0.00000000000000E+00 0.00000000000000E+00 1.41878018665095E-19 0.00000000000000E+00 0.00000000000000E+00 4.65519253929779E-03 At the end of Broyden step 5, total energy= -6.25499261563300E+00 Ha. BROYDEN STEP NUMBER 6 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2553426624648 -6.255E+00 2.902E-06 3.187E-01 1.593E-03 3.063E-03 ETOT 2 -6.2554819209467 -1.393E-04 4.090E-08 8.400E-02 1.446E-04 2.918E-03 ETOT 3 -6.2555084530965 -2.653E-05 1.948E-07 7.221E-03 4.787E-05 2.966E-03 ETOT 4 -6.2555081698000 2.833E-07 2.547E-08 8.182E-03 5.076E-05 3.017E-03 ETOT 5 -6.2555087531282 -5.833E-07 6.302E-09 3.491E-03 5.284E-05 3.069E-03 ETOT 6 -6.2555079238345 8.293E-07 3.546E-08 6.723E-03 6.320E-05 3.006E-03 ETOT 7 -6.2555082199855 -2.962E-07 1.934E-09 5.469E-03 3.536E-06 3.010E-03 ETOT 8 -6.2555087945156 -5.745E-07 1.337E-08 3.704E-03 2.699E-05 3.037E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.699E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.34997121E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.34997121E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.03347445E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -8.68082390941453E-02 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.59239913909414E+00 Cartesian forces (hart/bohr); max,rms= 3.03675E-03 1.43154E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -3.03675149331069E-03 0.00000000000000E+00 0.00000000000000E+00 6.74802914645926E-20 0.00000000000000E+00 0.00000000000000E+00 3.03675149331069E-03 At the end of Broyden step 6, total energy= -6.25550879451561E+00 Ha. BROYDEN STEP NUMBER 7 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2554885551852 -6.255E+00 1.464E-05 8.291E-01 3.019E-03 1.809E-05 ETOT 2 -6.2555970700814 -1.085E-04 3.360E-07 8.139E-01 3.533E-05 1.724E-05 ETOT 3 -6.2559074380565 -3.104E-04 2.321E-06 1.889E-02 5.506E-05 3.782E-05 ETOT 4 -6.2559051636574 2.274E-06 2.695E-07 2.649E-02 1.142E-04 1.520E-04 ETOT 5 -6.2559078609003 -2.697E-06 2.030E-08 1.118E-02 5.232E-06 1.573E-04 ETOT 6 -6.2559056525372 2.208E-06 3.680E-07 1.998E-02 3.546E-05 1.218E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 3.546E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57595138E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.57595138E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.81578567E-06 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -2.12681661164826E-01 0.00000000000000E+00 3.75279545000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.71827256116483E+00 Cartesian forces (hart/bohr); max,rms= 1.21792E-04 5.74131E-05 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -1.21791531546955E-04 0.00000000000000E+00 0.00000000000000E+00 1.67421355980733E-21 0.00000000000000E+00 0.00000000000000E+00 1.21791531546955E-04 At the end of Broyden step 7, total energy= -6.25590565253718E+00 Ha. At Broyd/MD step 7, gradients are converged : max grad (force/stress) = 1.2179E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.9972E-08; max= 3.6802E-07 0.0000 0.1250 0.0000 1 3.68023E-07 kpt; spin; max resid(k); each band: 2.46E-08 1.26E-08 2.13E-08 1.05E-08 5.46E-09 8.62E-10 3.68E-07 0.0000 0.3750 0.0000 1 2.14178E-08 kpt; spin; max resid(k); each band: 2.08E-08 1.04E-08 2.07E-08 2.14E-08 7.82E-10 9.93E-09 2.14E-08 0.1250 0.2500 0.0000 1 2.44673E-08 kpt; spin; max resid(k); each band: 2.45E-08 1.03E-08 2.15E-08 1.05E-08 6.76E-10 1.69E-10 6.04E-09 0.1250 0.5000 0.0000 1 2.09364E-08 kpt; spin; max resid(k); each band: 2.07E-08 2.09E-08 1.02E-08 1.11E-10 2.08E-08 2.09E-08 1.03E-08 0.2500 0.3750 0.0000 1 2.08900E-08 kpt; spin; max resid(k); each band: 2.06E-08 1.05E-08 3.94E-10 2.09E-08 6.05E-10 1.02E-08 9.06E-10 0.3750 0.5000 0.0000 1 2.30024E-08 kpt; spin; max resid(k); each band: 2.13E-08 4.21E-10 1.35E-10 9.74E-11 3.02E-09 3.89E-10 2.30E-08 reduced coordinates (array xred) for 3 atoms 0.000000000000 0.000000000000 -0.009445477112 -0.500000000000 0.500000000000 0.166666666667 0.000000000000 0.000000000000 0.342778810445 rms dE/dt= 1.2928E-03; max dE/dt= 2.7424E-03; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.002742352233 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 -0.002742352233 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.11254628824351 2 0.00000000000000 1.98589382893393 1.98589382893393 3 0.00000000000000 0.00000000000000 4.08433394611138 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00012179153155 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 0.00012179153155 frms,max,avg= 5.7413079E-05 1.2179153E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00626277195263 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 0.00626277195263 frms,max,avg= 2.9522990E-03 6.2627720E-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) = 0.06452 Average Vxc (hartree)= -0.23510 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 7, wtk= 0.12500, kpt= 0.0000 0.1250 0.0000 (reduced coord) -0.30234 -0.22313 -0.10625 0.00477 0.13575 0.18510 0.25466 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.11493 0.00526 0.00014 0.00000 kpt# 2, nband= 7, wtk= 0.12500, kpt= 0.0000 0.3750 0.0000 (reduced coord) -0.21751 -0.13920 -0.05184 -0.02344 0.02380 0.08591 0.13883 occupation numbers for kpt# 2 2.00000 2.00000 2.00084 2.01892 2.11426 0.17178 0.00512 kpt# 3, nband= 7, wtk= 0.25000, kpt= 0.1250 0.2500 0.0000 (reduced coord) -0.25974 -0.18098 -0.06451 0.04459 0.06698 0.14268 0.17665 occupation numbers for kpt# 3 2.00000 2.00000 2.00015 1.67606 0.73903 0.00467 0.00037 kpt# 4, nband= 7, wtk= 0.12500, kpt= 0.1250 0.5000 0.0000 (reduced coord) -0.13615 -0.13191 -0.05874 -0.05473 0.04617 0.07162 0.14866 occupation numbers for kpt# 4 2.00000 2.00000 2.00033 2.00058 1.61860 0.56053 0.00366 kpt# 5, nband= 7, wtk= 0.25000, kpt= 0.2500 0.3750 0.0000 (reduced coord) -0.17564 -0.09779 -0.01312 0.01731 0.06187 0.12499 0.15801 occupation numbers for kpt# 5 2.00000 2.00000 2.04326 2.14076 0.95525 0.00349 0.00205 kpt# 6, nband= 7, wtk= 0.12500, kpt= 0.3750 0.5000 0.0000 (reduced coord) -0.05554 -0.05162 0.02197 0.02275 0.11352 0.12249 0.12573 occupation numbers for kpt# 6 2.00052 2.00087 2.12583 2.12137 0.00001 0.00258 0.00373 ,Min el dens= 1.1814E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.6600 , next min= 1.2228E-05 el/bohr^3 at reduced coord. 0.5000 0.4167 0.6600 ,Max el dens= 3.4108E-02 el/bohr^3 at reduced coord. 0.0000 0.6667 0.0000 , next max= 3.4108E-02 el/bohr^3 at reduced coord. 0.0000 0.3333 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.37590453550223E+00 Hartree energy = 6.76703180144955E+00 XC energy = -2.29833779553346E+00 Ewald energy = 4.39793471685183E-01 PspCore energy = 5.80272485636368E-02 Loc. psp. energy= -1.49660432812852E+01 NL psp energy= 1.36871528048780E+00 >>>>> Internal E= -6.25490873913031E+00 -kT*entropy = -9.96913406877457E-04 >>>>>>>>> Etotal= -6.25590565253718E+00 Other information on the energy : Total energy(eV)= -1.70231854106913E+02 ; Band energy (Ha)= -6.9276794586E-01 -------------------------------------------------------------------------------- rms coord change= 4.4526E-03 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 -0.009445477112 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.009445477112 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57595138E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.57595138E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.81578567E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.1187E+00 GPa] - sigma(1 1)= 4.63660842E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.63660842E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 8.28432638E-02 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 -6.2546977221E+00 etotal2 -6.2559056525E+00 fcart1 0.0000000000E+00 0.0000000000E+00 -2.4111302895E-04 0.0000000000E+00 0.0000000000E+00 2.7572687085E-21 0.0000000000E+00 0.0000000000E+00 2.4111302895E-04 fcart2 0.0000000000E+00 0.0000000000E+00 -1.2179153155E-04 0.0000000000E+00 0.0000000000E+00 1.6742135598E-21 0.0000000000E+00 0.0000000000E+00 1.2179153155E-04 ionmov 3 jdtset 1 2 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 natom 3 nband 7 ndtset 2 ngfft1 12 12 45 ngfft2 12 12 50 nkpt 6 nstep 10 nsym 16 ntime 10 ntypat 1 occ1 2.000000 2.000000 2.000000 2.133464 0.003004 0.000197 0.000000 2.000000 2.000000 2.000564 2.017294 2.122322 0.100183 0.005166 2.000000 2.000000 2.000125 1.486630 0.868916 0.004854 0.001156 2.000000 2.000000 2.000295 2.000463 1.671519 0.561509 0.002920 2.000000 2.000000 2.034517 2.141621 1.011825 0.004685 0.002550 2.000334 2.000594 2.130720 2.130007 0.000788 0.001551 0.003347 occ2 2.000000 2.000000 2.000000 2.114931 0.005260 0.000136 0.000000 2.000000 2.000000 2.000842 2.018923 2.114264 0.171781 0.005119 2.000000 2.000000 2.000145 1.676057 0.739032 0.004672 0.000366 2.000000 2.000000 2.000332 2.000576 1.618598 0.560528 0.003659 2.000000 2.000001 2.043259 2.140756 0.955250 0.003487 0.002047 2.000516 2.000867 2.125834 2.121368 0.000009 0.002584 0.003727 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 shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00 spgroup 123 strten1 1.7031735470E-04 1.7031735470E-04 -2.4647145060E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 1.5759513769E-04 1.5759513769E-04 2.8157856716E-06 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 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000 toldff 5.00000000E-05 tolmxf 5.00000000E-04 typat 1 1 1 wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500 xangst1 0.0000000000E+00 0.0000000000E+00 -8.7426993742E-02 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 4.0592146516E+00 xangst2 0.0000000000E+00 0.0000000000E+00 -1.1254628824E-01 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 4.0843339461E+00 xcart1 0.0000000000E+00 0.0000000000E+00 -1.6521307410E-01 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.6708039741E+00 xcart2 0.0000000000E+00 0.0000000000E+00 -2.1268166116E-01 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.7182725612E+00 xred1 0.0000000000E+00 0.0000000000E+00 -8.8048003844E-03 -5.0000000000E-01 5.0000000000E-01 2.0000000000E-01 0.0000000000E+00 0.0000000000E+00 4.0880480038E-01 xred2 0.0000000000E+00 0.0000000000E+00 -9.4454771116E-03 -5.0000000000E-01 5.0000000000E-01 1.6666666667E-01 0.0000000000E+00 0.0000000000E+00 3.4277881044E-01 znucl 13.00000 ================================================================================ - Total cpu time (s,m,h): 76.7 1.28 0.021 - Total wall clock time (s,m,h): 77.1 1.28 0.021 - 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) 43.510 56.7 44.177 57.3 24779 - nonlop(apply) 7.140 9.3 6.880 8.9 24779 - projbd 5.820 7.6 5.613 7.3 39562 - fourwf(den) 3.840 5.0 3.777 4.9 3733 - getghc-other 1.920 2.5 1.775 2.3 -1 - nonlop(forces) 1.450 1.9 1.449 1.9 3822 - vtowfk(ssdiag) 1.320 1.7 1.383 1.8 -1 - ewald 0.700 0.9 0.673 0.9 14 - stress 0.650 0.8 0.640 0.8 14 - vtorho(4)-mkrho- 0.640 0.8 0.613 0.8 182 - ewald2 0.590 0.8 0.601 0.8 14 - pspini 0.560 0.7 0.553 0.7 2 - fourdp 0.550 0.7 0.577 0.7 475 - forces 0.540 0.7 0.538 0.7 91 - timing timab 0.430 0.6 0.430 0.6 9 - invars2 0.400 0.5 0.415 0.5 2 - vtowfk(contrib) 0.390 0.5 0.324 0.4 546 - vtorho-kpt loop 0.370 0.5 0.391 0.5 91 - 48 others 1.500 2.0 1.656 2.1 - subtotal 72.320 94.3 72.465 94.0 ================================================================================ Calculation completed. .Delivered 9 WARNINGs and 5 COMMENTs to log file. +Overall time at end (sec) : cpu= 76.7 wall= 77.1