vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 19:11:03 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.856 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38 6 0.103 0.538 0.307- 44 1.69 26 2.34 5 2.35 9 2.36 7 0.850 0.459 0.066- 13 2.34 9 2.35 30 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.35 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.318 0.656 0.521- 76 1.59 43 1.61 78 1.61 74 1.78 12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39 13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37 14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.40 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.40 16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.35 7 2.37 17 0.104 0.542 0.826- 48 1.67 36 2.33 16 2.35 20 2.41 18 0.851 0.464 0.563- 20 2.36 40 2.36 2 2.38 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.466 0.692- 18 2.36 38 2.36 15 2.40 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.39 23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.38 24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.37 26 0.355 0.538 0.430- 43 1.69 27 2.34 6 2.34 38 2.37 27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.352 0.459 0.069- 36 2.34 33 2.34 9 2.35 30 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40 30 0.602 0.460 0.194- 25 2.35 28 2.35 7 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.40 33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 12 2.36 32 2.37 35 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.38 36 0.350 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.34 37 0.597 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.39 38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.601 0.464 0.690- 38 2.36 18 2.36 35 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.602 0.659 0.739- 77 1.59 75 1.60 56 1.61 74 1.80 43 0.356 0.593 0.519- 11 1.61 26 1.69 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.046- 62 1.01 36 1.69 48 0.141 0.603 0.769- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.858 0.593 0.533- 66 0.97 5 1.68 52 0.614 0.591 0.213- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.595 0.743- 42 1.61 37 1.69 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.105- 47 1.01 63 0.052 0.620 0.720- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.941 0.621 0.520- 51 0.97 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.432 0.754 0.656- 79 0.95 74 0.472 0.687 0.618- 80 1.48 11 1.78 42 1.80 75 0.796 0.680 0.717- 42 1.60 76 0.313 0.680 0.386- 11 1.59 77 0.540 0.683 0.868- 42 1.59 78 0.127 0.669 0.573- 11 1.61 79 0.430 0.791 0.666- 73 0.95 80 0.600 0.701 0.520- 74 1.48 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849111410 0.307628800 0.063424070 0.849815810 0.385180270 0.443930990 0.099059450 0.307445800 0.192187020 0.099106150 0.383562170 0.318292300 0.856415170 0.540618900 0.436845780 0.102828970 0.537587110 0.307298750 0.849763310 0.458919190 0.066013740 0.845332990 0.229711080 0.441972910 0.099799190 0.458646500 0.191891960 0.095170160 0.228968200 0.314071950 0.318225640 0.655578450 0.520627270 0.849404650 0.307988400 0.565473200 0.849495230 0.384180010 0.938344300 0.099345530 0.308965110 0.693517410 0.100093550 0.387407870 0.813436550 0.850288500 0.537715210 0.948111210 0.103667210 0.542267050 0.825837270 0.850980420 0.463833180 0.563376200 0.845327170 0.228958010 0.942410600 0.099813210 0.466474120 0.691782050 0.095525480 0.229980910 0.815171570 0.349116460 0.307642670 0.063477980 0.349094030 0.385571980 0.443505990 0.599090890 0.307727050 0.192209390 0.599902280 0.383809840 0.318816580 0.354656720 0.538027890 0.430012080 0.607834180 0.538970920 0.309183000 0.351612530 0.458500560 0.068617040 0.345224260 0.229577490 0.441772640 0.601819810 0.459510220 0.194104000 0.595340170 0.229280670 0.314161010 0.348886050 0.308073070 0.565051630 0.350084870 0.384342510 0.939120670 0.599014640 0.308371220 0.692913700 0.599461410 0.386295360 0.813216230 0.349743420 0.536383460 0.951871440 0.597332830 0.538917810 0.825185860 0.349720830 0.464127710 0.564010050 0.345502630 0.228936010 0.942554860 0.600505210 0.464438890 0.690483210 0.595322420 0.229659530 0.814937720 0.602278330 0.658765230 0.739259310 0.355720880 0.592973100 0.518900310 0.111365690 0.590131850 0.211519230 0.334587020 0.178060700 0.540622890 0.084229610 0.177134840 0.216124850 0.364390950 0.589181630 0.046407750 0.141240800 0.602534790 0.768521950 0.334368700 0.177275650 0.040936080 0.084580710 0.179179010 0.714361000 0.857758230 0.592505340 0.533158600 0.613740620 0.591348050 0.213138400 0.834330400 0.178258340 0.540952620 0.584592950 0.177524620 0.216027190 0.861083390 0.590252800 0.044087670 0.593692070 0.595440510 0.742870650 0.834490930 0.177300480 0.040782000 0.584473920 0.178670930 0.714674690 0.012225580 0.593208980 0.150308010 0.933409210 0.175236360 0.601322360 0.183091970 0.173829140 0.155803230 0.263837350 0.593649630 0.105486690 0.052400080 0.620499830 0.720037550 0.933324760 0.173953420 0.101117770 0.183930740 0.175729970 0.654323010 0.940559770 0.621119490 0.520050780 0.513673390 0.593752950 0.152318750 0.433586110 0.174840320 0.600968390 0.683431470 0.174176150 0.155707180 0.762079880 0.594021030 0.104992140 0.433239300 0.174024470 0.101259760 0.683671120 0.175446720 0.654439870 0.431840180 0.753708210 0.656382910 0.471715610 0.687414410 0.618349890 0.796371700 0.679668000 0.716913530 0.312670770 0.679928210 0.385604540 0.539657520 0.682593930 0.867639330 0.126835570 0.669470990 0.573168460 0.430139660 0.791055580 0.666137480 0.599590970 0.700787420 0.520352290 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 41 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84911141 0.30762880 0.06342407 0.84981581 0.38518027 0.44393099 0.09905945 0.30744580 0.19218702 0.09910615 0.38356217 0.31829230 0.85641517 0.54061890 0.43684578 0.10282897 0.53758711 0.30729875 0.84976331 0.45891919 0.06601374 0.84533299 0.22971108 0.44197291 0.09979919 0.45864650 0.19189196 0.09517016 0.22896820 0.31407195 0.31822564 0.65557845 0.52062727 0.84940465 0.30798840 0.56547320 0.84949523 0.38418001 0.93834430 0.09934553 0.30896511 0.69351741 0.10009355 0.38740787 0.81343655 0.85028850 0.53771521 0.94811121 0.10366721 0.54226705 0.82583727 0.85098042 0.46383318 0.56337620 0.84532717 0.22895801 0.94241060 0.09981321 0.46647412 0.69178205 0.09552548 0.22998091 0.81517157 0.34911646 0.30764267 0.06347798 0.34909403 0.38557198 0.44350599 0.59909089 0.30772705 0.19220939 0.59990228 0.38380984 0.31881658 0.35465672 0.53802789 0.43001208 0.60783418 0.53897092 0.30918300 0.35161253 0.45850056 0.06861704 0.34522426 0.22957749 0.44177264 0.60181981 0.45951022 0.19410400 0.59534017 0.22928067 0.31416101 0.34888605 0.30807307 0.56505163 0.35008487 0.38434251 0.93912067 0.59901464 0.30837122 0.69291370 0.59946141 0.38629536 0.81321623 0.34974342 0.53638346 0.95187144 0.59733283 0.53891781 0.82518586 0.34972083 0.46412771 0.56401005 0.34550263 0.22893601 0.94255486 0.60050521 0.46443889 0.69048321 0.59532242 0.22965953 0.81493772 0.60227833 0.65876523 0.73925931 0.35572088 0.59297310 0.51890031 0.11136569 0.59013185 0.21151923 0.33458702 0.17806070 0.54062289 0.08422961 0.17713484 0.21612485 0.36439095 0.58918163 0.04640775 0.14124080 0.60253479 0.76852195 0.33436870 0.17727565 0.04093608 0.08458071 0.17917901 0.71436100 0.85775823 0.59250534 0.53315860 0.61374062 0.59134805 0.21313840 0.83433040 0.17825834 0.54095262 0.58459295 0.17752462 0.21602719 0.86108339 0.59025280 0.04408767 0.59369207 0.59544051 0.74287065 0.83449093 0.17730048 0.04078200 0.58447392 0.17867093 0.71467469 0.01222558 0.59320898 0.15030801 0.93340921 0.17523636 0.60132236 0.18309197 0.17382914 0.15580323 0.26383735 0.59364963 0.10548669 0.05240008 0.62049983 0.72003755 0.93332476 0.17395342 0.10111777 0.18393074 0.17572997 0.65432301 0.94055977 0.62111949 0.52005078 0.51367339 0.59375295 0.15231875 0.43358611 0.17484032 0.60096839 0.68343147 0.17417615 0.15570718 0.76207988 0.59402103 0.10499214 0.43323930 0.17402447 0.10125976 0.68367112 0.17544672 0.65443987 0.43184018 0.75370821 0.65638291 0.47171561 0.68741441 0.61834989 0.79637170 0.67966800 0.71691353 0.31267077 0.67992821 0.38560454 0.53965752 0.68259393 0.86763933 0.12683557 0.66947099 0.57316846 0.43013966 0.79105558 0.66613748 0.59959097 0.70078742 0.52035229 position of ions in cartesian coordinates (Angst): 6.50682565 7.79106851 0.68734314 6.51222353 9.75515255 4.81099556 0.75910247 7.78643382 2.08278070 0.75946034 9.71417223 3.44941641 6.56279509 13.69182239 4.73421130 0.78798868 13.61503867 3.33027645 6.51182122 11.62267919 0.71540806 6.47787124 5.81770875 4.78977534 0.76477117 11.61577299 2.07958306 0.72929845 5.79889443 3.40367938 2.43859490 16.60331094 5.64217309 6.50907277 7.80017582 6.12818009 6.50976690 9.72981977 10.16908115 0.76129473 7.82491217 7.51582849 0.76702688 9.81156920 8.81542339 6.51584580 13.61828295 10.27492769 0.79441220 13.73356376 8.94981321 6.52114806 11.74713188 6.10545436 6.47782664 5.79863635 10.21314870 0.76487861 11.81401686 7.49702194 0.73202131 5.82454252 8.83422625 2.67531434 7.79141979 0.68792737 2.67514246 9.76507308 4.80638973 4.59089340 7.79355681 2.08302313 4.59711116 9.72044477 3.45509817 2.71776991 13.62620195 4.66015271 4.65789410 13.65008531 3.35069656 2.69444198 11.61207688 0.74362070 2.64548803 5.81432543 4.78760496 4.61180539 11.63764773 2.10355552 4.56215126 5.80680810 3.40464455 2.67354869 7.80232019 6.12361143 2.68273537 9.73393528 10.17749487 4.59030909 7.80987119 7.50928592 4.59373273 9.78339355 8.81303572 2.68011880 13.58455478 10.31567828 4.57742121 13.64874024 8.94275371 2.67994569 11.75459121 6.11232355 2.64762120 5.79807918 10.21471208 4.60173147 11.76247222 7.48294607 4.56201524 5.81640319 8.83169196 4.61531907 16.68401997 8.01154535 2.72592468 15.01775533 5.62345757 0.85340642 14.94579726 2.29228889 2.56397379 4.50960090 5.85887082 0.64545992 4.48615238 2.34220119 2.79236429 14.92173180 0.50293285 1.08234237 15.25991660 8.32867219 2.56230078 4.48971857 0.44363494 0.64815044 4.53792344 7.74171589 6.57308709 15.00590874 5.77797837 4.70315575 14.97659898 2.30983626 6.39355729 4.51460637 5.86244419 4.47979424 4.49602403 2.34114283 6.59856813 14.94886046 0.47778954 4.54952170 15.08024544 8.05068238 6.39478745 4.49034742 0.44196514 4.47888210 4.52505571 7.74511543 0.09368584 15.02372927 1.62892698 7.15280812 4.43807110 6.51668676 1.40305208 4.40243157 1.68848011 2.02181200 15.03488926 1.14318669 0.40154705 15.71490279 7.80323414 7.15216097 4.40557911 1.09583956 1.40947965 4.45057237 7.09106858 7.20760357 15.73059643 5.63592552 3.93633055 15.03750596 1.65071790 3.32261372 4.42804091 6.51285069 5.23720370 4.41122001 1.68743919 5.83989433 15.04429541 1.13782712 3.31995608 4.40737853 1.09737835 5.23904016 4.44339872 7.09233503 3.30923448 19.08856487 7.11339226 3.61480389 17.40959483 6.70121853 6.10267597 17.21340770 7.76937832 2.39602738 17.21999783 4.17889666 4.13544954 17.28751039 9.40283301 0.97195366 16.95515619 6.21157562 3.29620323 20.03443183 7.21910507 4.59472556 17.74828236 5.63919306 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810244. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9229. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2373 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2093693E+04 (-0.1161106E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -37591.41580310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30971344 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01729137 eigenvalues EBANDS = -538.84806483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2093.69288050 eV energy without entropy = 2093.71017186 energy(sigma->0) = 2093.69864429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2233933E+04 (-0.2145971E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -37591.41580310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30971344 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00677979 eigenvalues EBANDS = -2772.80521670 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.24020021 eV energy without entropy = -140.24698000 energy(sigma->0) = -140.24246014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3223056E+03 (-0.3191749E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -37591.41580310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30971344 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00334139 eigenvalues EBANDS = -3095.10735543 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.54577735 eV energy without entropy = -462.54911874 energy(sigma->0) = -462.54689115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1224571E+02 (-0.1218705E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -37591.41580310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30971344 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00354283 eigenvalues EBANDS = -3107.35326503 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.79148550 eV energy without entropy = -474.79502833 energy(sigma->0) = -474.79266644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4480146E+00 (-0.4475629E+00) number of electron 325.9999992 magnetization augmentation part 11.8164783 magnetization Broyden mixing: rms(total) = 0.42014E+01 rms(broyden)= 0.41973E+01 rms(prec ) = 0.43560E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -37591.41580310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30971344 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00355165 eigenvalues EBANDS = -3107.80128844 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.23950009 eV energy without entropy = -475.24305175 energy(sigma->0) = -475.24068398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.2926726E+02 (-0.1256907E+02) number of electron 325.9999988 magnetization augmentation part 9.4771241 magnetization Broyden mixing: rms(total) = 0.24757E+01 rms(broyden)= 0.24748E+01 rms(prec ) = 0.25024E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 1.0687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -37982.93024797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15747299 PAW double counting = 19865.89335975 -19196.41865256 entropy T*S EENTRO = 0.00405291 eigenvalues EBANDS = -2706.13707746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97224467 eV energy without entropy = -445.97629758 energy(sigma->0) = -445.97359564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1669909E+00 (-0.1592820E+01) number of electron 325.9999987 magnetization augmentation part 8.9180255 magnetization Broyden mixing: rms(total) = 0.10493E+01 rms(broyden)= 0.10491E+01 rms(prec ) = 0.10744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1974 1.1974 1.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38050.58188096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.99236750 PAW double counting = 28162.53895700 -27493.10977200 entropy T*S EENTRO = 0.00338356 eigenvalues EBANDS = -2644.44113840 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13923562 eV energy without entropy = -446.14261917 energy(sigma->0) = -446.14036347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.5042048E+00 (-0.1872755E+00) number of electron 325.9999989 magnetization augmentation part 9.1433581 magnetization Broyden mixing: rms(total) = 0.44734E+00 rms(broyden)= 0.44730E+00 rms(prec ) = 0.46088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 1.0393 1.0393 2.3401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38064.72923752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.89075535 PAW double counting = 31482.63816580 -30812.94894568 entropy T*S EENTRO = 0.00322512 eigenvalues EBANDS = -2631.94784154 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63503079 eV energy without entropy = -445.63825591 energy(sigma->0) = -445.63610583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.5236015E-01 (-0.5214813E-01) number of electron 325.9999989 magnetization augmentation part 9.2002854 magnetization Broyden mixing: rms(total) = 0.85466E-01 rms(broyden)= 0.85434E-01 rms(prec ) = 0.90787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 2.5059 1.0929 1.0929 1.0516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38111.70202728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05117209 PAW double counting = 34509.79635297 -33840.31662619 entropy T*S EENTRO = 0.00325295 eigenvalues EBANDS = -2588.87364285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58267064 eV energy without entropy = -445.58592360 energy(sigma->0) = -445.58375496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8864771E-02 (-0.1314276E-01) number of electron 325.9999988 magnetization augmentation part 9.1550609 magnetization Broyden mixing: rms(total) = 0.51165E-01 rms(broyden)= 0.51124E-01 rms(prec ) = 0.54789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 2.4074 1.7503 0.9783 1.0663 1.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38122.71002610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81837479 PAW double counting = 34902.34267933 -34232.82295907 entropy T*S EENTRO = 0.00324406 eigenvalues EBANDS = -2578.68169610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59153541 eV energy without entropy = -445.59477947 energy(sigma->0) = -445.59261677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4121926E-02 (-0.2065454E-02) number of electron 325.9999988 magnetization augmentation part 9.1691633 magnetization Broyden mixing: rms(total) = 0.19044E-01 rms(broyden)= 0.19027E-01 rms(prec ) = 0.22702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 2.5294 1.9381 1.1145 0.9599 1.0462 1.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38121.61741234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68475870 PAW double counting = 34749.41852020 -34079.77319839 entropy T*S EENTRO = 0.00322867 eigenvalues EBANDS = -2579.77040186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59565734 eV energy without entropy = -445.59888601 energy(sigma->0) = -445.59673356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2457344E-02 (-0.5794422E-03) number of electron 325.9999988 magnetization augmentation part 9.1727340 magnetization Broyden mixing: rms(total) = 0.11602E-01 rms(broyden)= 0.11597E-01 rms(prec ) = 0.14816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 2.8107 2.4394 0.9311 1.1062 1.1062 1.0465 1.0465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38124.14133234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84082946 PAW double counting = 34744.29350921 -34074.64955695 entropy T*S EENTRO = 0.00322728 eigenvalues EBANDS = -2577.40363902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59811468 eV energy without entropy = -445.60134196 energy(sigma->0) = -445.59919044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2512555E-02 (-0.3270303E-03) number of electron 325.9999988 magnetization augmentation part 9.1668001 magnetization Broyden mixing: rms(total) = 0.67535E-02 rms(broyden)= 0.67467E-02 rms(prec ) = 0.91151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 2.6901 2.3450 1.0274 1.0274 1.0694 1.0694 1.0058 1.0058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38126.15036208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94770574 PAW double counting = 34724.36656782 -34054.71625046 entropy T*S EENTRO = 0.00322300 eigenvalues EBANDS = -2575.51035894 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60062724 eV energy without entropy = -445.60385024 energy(sigma->0) = -445.60170157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.8013014E-03 (-0.5461620E-04) number of electron 325.9999988 magnetization augmentation part 9.1693671 magnetization Broyden mixing: rms(total) = 0.48418E-02 rms(broyden)= 0.48393E-02 rms(prec ) = 0.73350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.7905 2.1969 1.6325 1.1176 1.1176 1.0292 1.0292 0.9720 0.7478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38125.95755788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93657034 PAW double counting = 34717.89012496 -34048.24139318 entropy T*S EENTRO = 0.00322304 eigenvalues EBANDS = -2575.69124350 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60142854 eV energy without entropy = -445.60465158 energy(sigma->0) = -445.60250289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2001554E-02 (-0.4933005E-04) number of electron 325.9999988 magnetization augmentation part 9.1692977 magnetization Broyden mixing: rms(total) = 0.31108E-02 rms(broyden)= 0.31081E-02 rms(prec ) = 0.50258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 3.3864 2.4235 2.2377 0.9969 0.9969 1.0627 1.0627 1.1316 0.8894 0.7410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38126.43114168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96614367 PAW double counting = 34711.19191341 -34041.55475263 entropy T*S EENTRO = 0.00322296 eigenvalues EBANDS = -2575.23766349 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60343009 eV energy without entropy = -445.60665305 energy(sigma->0) = -445.60450441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2393733E-02 (-0.4088225E-04) number of electron 325.9999988 magnetization augmentation part 9.1698888 magnetization Broyden mixing: rms(total) = 0.29348E-02 rms(broyden)= 0.29336E-02 rms(prec ) = 0.36598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5378 3.8338 2.5784 2.4180 1.0102 1.0102 1.0562 1.0562 1.1028 1.1028 0.9459 0.8013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38126.56521628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97285726 PAW double counting = 34698.94289253 -34029.30640384 entropy T*S EENTRO = 0.00322154 eigenvalues EBANDS = -2575.11202272 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60582383 eV energy without entropy = -445.60904537 energy(sigma->0) = -445.60689768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1127249E-02 (-0.3321217E-04) number of electron 325.9999988 magnetization augmentation part 9.1714560 magnetization Broyden mixing: rms(total) = 0.20093E-02 rms(broyden)= 0.20072E-02 rms(prec ) = 0.23956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 4.1736 2.5950 2.4328 1.2166 1.2166 1.0335 1.0335 1.0023 0.9909 0.9909 0.8776 0.8776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38126.35827836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96826763 PAW double counting = 34704.03255580 -34034.39423486 entropy T*S EENTRO = 0.00322140 eigenvalues EBANDS = -2575.31733036 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60695108 eV energy without entropy = -445.61017247 energy(sigma->0) = -445.60802488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5048741E-03 (-0.1427212E-04) number of electron 325.9999988 magnetization augmentation part 9.1709506 magnetization Broyden mixing: rms(total) = 0.21214E-02 rms(broyden)= 0.21197E-02 rms(prec ) = 0.23359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6192 5.1472 2.7403 2.1632 2.0893 1.0108 1.0108 1.0072 1.0072 1.0839 1.0839 1.0152 0.8451 0.8451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38126.21780839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97010537 PAW double counting = 34713.05100569 -34043.41283166 entropy T*S EENTRO = 0.00322150 eigenvalues EBANDS = -2575.45999612 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60745595 eV energy without entropy = -445.61067745 energy(sigma->0) = -445.60852978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.2447613E-03 (-0.4231423E-05) number of electron 325.9999988 magnetization augmentation part 9.1706934 magnetization Broyden mixing: rms(total) = 0.14252E-02 rms(broyden)= 0.14248E-02 rms(prec ) = 0.15648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7194 6.4765 3.0300 2.3631 2.3631 1.0499 1.0499 0.9415 0.9415 1.0095 1.0095 1.0262 1.0262 0.8920 0.8920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38126.05698816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96710297 PAW double counting = 34715.39844482 -34045.75975727 entropy T*S EENTRO = 0.00322163 eigenvalues EBANDS = -2575.61857237 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60770071 eV energy without entropy = -445.61092234 energy(sigma->0) = -445.60877459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1303506E-03 (-0.4569425E-05) number of electron 325.9999988 magnetization augmentation part 9.1707409 magnetization Broyden mixing: rms(total) = 0.56002E-03 rms(broyden)= 0.55867E-03 rms(prec ) = 0.64808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6967 6.7729 3.0582 2.3777 2.3777 1.0580 1.0580 0.9947 0.9947 1.0094 1.0094 1.1051 1.1051 0.9088 0.9088 0.7123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38125.88730533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96468031 PAW double counting = 34717.11672932 -34047.47743427 entropy T*S EENTRO = 0.00322186 eigenvalues EBANDS = -2575.78657063 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60783106 eV energy without entropy = -445.61105293 energy(sigma->0) = -445.60890502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.4534285E-04 (-0.8367135E-06) number of electron 325.9999988 magnetization augmentation part 9.1704890 magnetization Broyden mixing: rms(total) = 0.43391E-03 rms(broyden)= 0.43370E-03 rms(prec ) = 0.50285E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6688 6.9320 3.1164 2.4253 2.3216 1.0634 1.0634 1.2329 1.2329 1.0045 1.0045 0.9056 0.9056 0.8971 0.8971 0.8490 0.8490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38125.81921848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96483059 PAW double counting = 34716.25574588 -34046.61659786 entropy T*S EENTRO = 0.00322185 eigenvalues EBANDS = -2575.85470606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60787641 eV energy without entropy = -445.61109826 energy(sigma->0) = -445.60895036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3122225E-04 (-0.2480846E-06) number of electron 325.9999988 magnetization augmentation part 9.1704854 magnetization Broyden mixing: rms(total) = 0.33464E-03 rms(broyden)= 0.33459E-03 rms(prec ) = 0.39205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7153 7.3183 3.1616 2.4220 2.4220 1.7135 1.0407 1.0407 1.2333 1.2333 0.9935 0.9935 1.0269 1.0269 0.9558 0.9558 0.8111 0.8111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38125.74875256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96417333 PAW double counting = 34715.20888291 -34045.56947655 entropy T*S EENTRO = 0.00322182 eigenvalues EBANDS = -2575.92480424 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60790763 eV energy without entropy = -445.61112945 energy(sigma->0) = -445.60898157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3797107E-04 (-0.2295170E-06) number of electron 325.9999988 magnetization augmentation part 9.1704984 magnetization Broyden mixing: rms(total) = 0.18792E-03 rms(broyden)= 0.18785E-03 rms(prec ) = 0.22509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7548 7.6185 3.6507 2.6579 2.3002 2.3002 1.0629 1.0629 1.2256 1.2256 0.9521 0.9521 1.0144 1.0144 1.0073 0.9576 0.9576 0.8128 0.8128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38125.64494431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96359059 PAW double counting = 34713.37971122 -34043.74039925 entropy T*S EENTRO = 0.00322177 eigenvalues EBANDS = -2576.02797329 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60794560 eV energy without entropy = -445.61116737 energy(sigma->0) = -445.60901952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.1842019E-04 (-0.2570285E-06) number of electron 325.9999988 magnetization augmentation part 9.1705424 magnetization Broyden mixing: rms(total) = 0.14167E-03 rms(broyden)= 0.14148E-03 rms(prec ) = 0.15921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7173 7.7186 3.8069 2.7729 2.3157 2.3157 1.0439 1.0439 1.1645 1.1645 0.9590 0.9590 1.0956 1.0956 0.8787 0.8787 0.9650 0.8337 0.8337 0.7831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38125.57095474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96294738 PAW double counting = 34713.03149583 -34043.39234366 entropy T*S EENTRO = 0.00322174 eigenvalues EBANDS = -2576.10117825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60796402 eV energy without entropy = -445.61118575 energy(sigma->0) = -445.60903793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.5547823E-05 (-0.9904487E-07) number of electron 325.9999988 magnetization augmentation part 9.1705424 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23413.57697347 -Hartree energ DENC = -38125.55419307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96323466 PAW double counting = 34713.23510480 -34043.59598603 entropy T*S EENTRO = 0.00322173 eigenvalues EBANDS = -2576.11819933 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60796957 eV energy without entropy = -445.61119130 energy(sigma->0) = -445.60904348 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.2980 2 -89.3345 3 -89.2954 4 -89.3106 5 -89.6567 6 -89.6114 7 -89.2081 8 -89.6518 9 -89.2110 10 -89.6465 11 -91.6174 12 -89.2584 13 -89.3130 14 -89.2769 15 -89.3846 16 -89.5686 17 -89.5850 18 -89.3377 19 -89.6413 20 -89.3718 21 -89.6534 22 -89.2923 23 -89.3565 24 -89.2985 25 -89.3117 26 -89.8231 27 -89.5996 28 -89.1727 29 -89.6559 30 -89.2100 31 -89.6457 32 -89.2661 33 -89.3167 34 -89.2686 35 -89.3659 36 -89.4939 37 -89.8067 38 -89.3780 39 -89.6398 40 -89.3899 41 -89.6507 42 -91.4011 43 -76.9899 44 -76.4963 45 -76.4635 46 -76.4652 47 -76.4170 48 -76.4124 49 -76.4648 50 -76.4679 51 -76.4964 52 -76.4756 53 -76.4563 54 -76.4639 55 -76.4674 56 -76.8642 57 -76.4663 58 -76.4590 59 -39.6911 60 -39.7747 61 -39.8055 62 -39.6726 63 -40.4391 64 -39.8052 65 -39.7781 66 -40.6223 67 -39.6332 68 -39.7834 69 -39.8044 70 -39.6816 71 -39.8053 72 -39.7720 73 -39.4066 74 -71.1506 75 -81.4751 76 -81.5080 77 -81.2931 78 -82.0025 79 -79.0616 80 -81.9329 E-fermi : -0.0776 XC(G=0): -5.5280 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.3573 2.00000 2 -26.1578 2.00000 3 -25.8005 2.00000 4 -25.5614 2.00000 5 -25.3025 2.00000 6 -23.4690 2.00000 7 -21.2652 2.00000 8 -21.1969 2.00000 9 -21.1538 2.00000 10 -21.0498 2.00000 11 -20.8846 2.00000 12 -20.7909 2.00000 13 -20.6959 2.00000 14 -20.6748 2.00000 15 -20.6677 2.00000 16 -20.6665 2.00000 17 -20.6640 2.00000 18 -20.6599 2.00000 19 -20.6596 2.00000 20 -20.2285 2.00000 21 -20.1676 2.00000 22 -20.1243 2.00000 23 -16.5419 2.00000 24 -11.8763 2.00000 25 -11.2703 2.00000 26 -11.0766 2.00000 27 -10.8099 2.00000 28 -10.7651 2.00000 29 -10.6097 2.00000 30 -10.3849 2.00000 31 -10.3129 2.00000 32 -10.2147 2.00000 33 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2.00000 86 -5.9100 2.00000 87 -5.8439 2.00000 88 -5.7746 2.00000 89 -5.7116 2.00000 90 -5.5830 2.00000 91 -5.4524 2.00000 92 -5.3572 2.00000 93 -5.3255 2.00000 94 -5.2244 2.00000 95 -5.2038 2.00000 96 -5.1565 2.00000 97 -5.0821 2.00000 98 -5.0553 2.00000 99 -4.9179 2.00000 100 -4.8169 2.00000 101 -4.7767 2.00000 102 -4.7151 2.00000 103 -4.6066 2.00000 104 -4.5330 2.00000 105 -4.4989 2.00000 106 -4.4859 2.00000 107 -4.4714 2.00000 108 -4.3696 2.00000 109 -4.3126 2.00000 110 -4.2588 2.00000 111 -4.2209 2.00000 112 -4.1936 2.00000 113 -4.1641 2.00000 114 -4.1578 2.00000 115 -4.1417 2.00000 116 -4.0700 2.00000 117 -4.0484 2.00000 118 -4.0042 2.00000 119 -3.9714 2.00000 120 -3.8814 2.00000 121 -3.8640 2.00000 122 -3.7215 2.00000 123 -3.6790 2.00000 124 -3.5982 2.00000 125 -3.5824 2.00000 126 -3.3939 2.00000 127 -3.3101 2.00000 128 -3.2427 2.00000 129 -3.2380 2.00000 130 -3.2113 2.00000 131 -3.2080 2.00000 132 -3.1854 2.00000 133 -3.1200 2.00000 134 -3.0830 2.00000 135 -3.0405 2.00000 136 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-.160E+02 -.219E-03 -.808E-03 0.462E-03 0.383E+02 -.833E+03 -.555E+02 -.389E+02 0.885E+03 0.612E+02 0.632E+00 -.514E+02 -.563E+01 0.798E-04 -.882E-03 -.395E-04 -.228E+03 -.830E+03 0.310E+03 0.255E+03 0.844E+03 -.338E+03 -.274E+02 -.132E+02 0.281E+02 0.264E-03 -.110E-02 -.599E-04 ----------------------------------------------------------------------------------------------- -.625E+02 0.427E+02 0.285E+02 -.853E-13 -.682E-12 -.114E-12 0.625E+02 -.427E+02 -.285E+02 0.430E-03 -.390E-02 0.723E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50683 7.79107 0.68734 0.002372 0.010774 -0.030086 6.51222 9.75515 4.81100 -0.010365 0.006066 0.041923 0.75910 7.78643 2.08278 0.005534 0.009912 0.037661 0.75946 9.71417 3.44942 0.002094 0.002412 -0.014825 6.56280 13.69182 4.73421 0.004017 -0.034288 0.020489 0.78799 13.61504 3.33028 -0.044321 -0.057953 -0.027327 6.51182 11.62268 0.71541 0.003503 0.015697 -0.070137 6.47787 5.81771 4.78978 0.001941 0.011432 0.012158 0.76477 11.61577 2.07958 -0.026882 -0.014977 0.019023 0.72930 5.79889 3.40368 0.003360 0.014484 -0.006033 2.43859 16.60331 5.64217 0.046043 -0.115385 0.178188 6.50907 7.80018 6.12818 0.005539 0.003042 -0.032729 6.50977 9.72982 10.16908 0.019381 0.016272 0.031964 0.76129 7.82491 7.51583 0.004837 0.018400 0.041213 0.76703 9.81157 8.81542 -0.002995 0.003312 -0.071836 6.51585 13.61828 10.27493 0.067969 0.039682 -0.006814 0.79441 13.73356 8.94981 0.016170 -0.035658 0.054815 6.52115 11.74713 6.10545 0.004116 -0.029380 -0.045198 6.47783 5.79864 10.21315 0.005244 0.010320 0.009128 0.76488 11.81402 7.49702 0.000111 -0.027721 0.072677 0.73202 5.82454 8.83423 0.003737 0.025440 -0.019749 2.67531 7.79142 0.68793 -0.000672 -0.003465 -0.033082 2.67514 9.76507 4.80639 0.011356 -0.025816 0.045196 4.59089 7.79356 2.08302 -0.000217 0.024973 0.045616 4.59711 9.72044 3.45510 0.002737 0.017720 -0.027273 2.71777 13.62620 4.66015 -0.015016 0.108128 0.073978 4.65789 13.65009 3.35070 0.031395 -0.048896 -0.006448 2.69444 11.61208 0.74362 0.019921 -0.034495 -0.014536 2.64549 5.81433 4.78760 0.001076 0.024259 0.017384 4.61181 11.63765 2.10356 0.046826 -0.027887 -0.013615 4.56215 5.80681 3.40464 -0.000954 0.009118 -0.006392 2.67355 7.80232 6.12361 -0.002351 0.006670 -0.043058 2.68274 9.73394 10.17749 -0.015587 -0.013316 0.034269 4.59031 7.80987 7.50929 -0.005634 0.003010 0.030479 4.59373 9.78339 8.81304 -0.001904 0.000712 -0.056759 2.68012 13.58455 10.31568 0.086970 -0.020603 0.056567 4.57742 13.64874 8.94275 0.058230 0.092357 -0.086510 2.67995 11.75459 6.11232 -0.015353 -0.135092 -0.022619 2.64762 5.79808 10.21471 -0.000396 0.011405 0.011916 4.60173 11.76247 7.48295 -0.003505 -0.020680 0.077259 4.56202 5.81640 8.83169 0.000720 0.012916 -0.012815 4.61532 16.68402 8.01155 0.032022 0.090937 0.032951 2.72592 15.01776 5.62346 -0.250701 0.291671 -0.141876 0.85341 14.94580 2.29229 -0.007896 -0.000302 0.024726 2.56397 4.50960 5.85887 -0.000431 0.019628 -0.002584 0.64546 4.48615 2.34220 -0.000585 0.013190 0.005371 2.79236 14.92173 0.50293 0.027167 -0.004097 0.029109 1.08234 15.25992 8.32867 -0.035786 -0.217545 -0.088340 2.56230 4.48972 0.44363 -0.000692 0.007392 -0.003285 0.64815 4.53792 7.74172 0.000128 0.011662 0.006450 6.57309 15.00591 5.77798 -0.048529 -0.122232 0.002869 4.70316 14.97660 2.30984 -0.007080 -0.021200 0.016280 6.39356 4.51461 5.86244 0.000677 0.005394 -0.003725 4.47979 4.49602 2.34114 -0.001161 0.005125 0.004075 6.59857 14.94886 0.47779 -0.022884 0.003951 0.002876 4.54952 15.08025 8.05068 -0.030169 0.030225 0.021220 6.39479 4.49035 0.44197 -0.003002 0.005876 -0.003584 4.47888 4.52506 7.74512 0.000097 0.005376 0.006125 0.09369 15.02373 1.62893 -0.013266 0.013908 0.006203 7.15281 4.43807 6.51669 0.004769 0.000848 0.002884 1.40305 4.40243 1.68848 0.004886 0.002712 -0.001208 2.02181 15.03489 1.14319 -0.013543 0.019136 0.014206 0.40155 15.71490 7.80323 -0.159115 0.035255 0.055582 7.15216 4.40558 1.09584 0.005392 0.002036 0.002121 1.40948 4.45057 7.09107 0.004197 0.005024 0.000629 7.20760 15.73060 5.63593 -0.060603 0.111586 -0.098932 3.93633 15.03751 1.65072 -0.006872 0.017461 -0.004954 3.32261 4.42804 6.51285 0.004997 0.008256 0.001413 5.23720 4.41122 1.68744 0.005844 0.001295 -0.003536 5.83989 15.04430 1.13783 -0.006204 0.012193 0.001966 3.31996 4.40738 1.09738 0.005926 0.001243 0.003819 5.23904 4.44340 7.09234 0.006443 0.000285 -0.001277 3.30923 19.08856 7.11339 -0.023555 -0.249229 -0.059607 3.61480 17.40959 6.70122 0.232338 -0.219263 -0.226892 6.10268 17.21341 7.76938 -0.168121 -0.123054 0.036395 2.39603 17.22000 4.17890 0.226844 0.025514 0.157339 4.13545 17.28751 9.40283 -0.150877 0.028848 -0.202595 0.97195 16.95516 6.21158 0.068727 -0.106476 -0.016257 3.29620 20.03443 7.21911 -0.062689 0.426481 0.099051 4.59473 17.74828 5.63919 0.134260 0.007987 0.060932 ----------------------------------------------------------------------------------- total drift: 0.023939 0.015232 0.012619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6079695669 eV energy without entropy= -445.6111912975 energy(sigma->0) = -445.60904348 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.926 0.057 1.707 2 0.722 0.930 0.061 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.935 0.063 1.720 5 0.705 0.922 0.154 1.781 6 0.707 0.932 0.151 1.790 7 0.724 0.942 0.060 1.725 8 0.706 0.915 0.147 1.768 9 0.723 0.946 0.061 1.729 10 0.706 0.916 0.147 1.770 11 0.628 0.941 0.475 2.044 12 0.724 0.929 0.058 1.711 13 0.722 0.934 0.062 1.718 14 0.724 0.924 0.057 1.705 15 0.722 0.920 0.060 1.702 16 0.709 0.926 0.148 1.783 17 0.706 0.922 0.156 1.784 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.148 1.771 20 0.724 0.918 0.055 1.697 21 0.706 0.915 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.927 0.061 1.710 24 0.723 0.926 0.057 1.707 25 0.722 0.934 0.062 1.718 26 0.709 0.915 0.148 1.772 27 0.708 0.929 0.151 1.788 28 0.723 0.950 0.061 1.734 29 0.706 0.914 0.147 1.767 30 0.723 0.943 0.060 1.726 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.708 33 0.722 0.933 0.062 1.718 34 0.724 0.927 0.057 1.709 35 0.722 0.926 0.061 1.709 36 0.709 0.939 0.151 1.799 37 0.707 0.909 0.149 1.765 38 0.722 0.929 0.058 1.709 39 0.706 0.917 0.148 1.771 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.148 1.769 42 0.625 0.942 0.478 2.045 43 1.240 2.961 0.006 4.206 44 1.247 2.933 0.009 4.189 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.248 2.934 0.010 4.192 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.937 0.010 4.193 52 1.248 2.932 0.009 4.189 53 1.247 2.931 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.969 0.005 4.211 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.151 0.006 0.000 0.158 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.157 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.141 0.007 0.001 0.149 74 1.004 2.023 0.018 3.045 75 1.474 3.749 0.006 5.229 76 1.476 3.746 0.006 5.228 77 1.476 3.745 0.006 5.227 78 1.474 3.754 0.005 5.232 79 1.471 3.751 0.008 5.230 80 1.495 3.631 0.009 5.135 -------------------------------------------------- tot 61.82 110.41 4.97 177.19 total amount of memory used by VASP MPI-rank0 810244. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9229. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 713.992 User time (sec): 712.328 System time (sec): 1.664 Elapsed time (sec): 714.000 Maximum memory used (kb): 1574012. Average memory used (kb): N/A Minor page faults: 160291 Major page faults: 0 Voluntary context switches: 7402