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 13:59:18 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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35 5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.38 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.352 0.659 0.517- 76 1.62 80 1.68 43 1.68 74 1.72 78 1.80 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.62 16 2.39 20 2.40 36 2.40 18 0.851 0.465 0.560- 2 2.36 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.690- 38 2.38 18 2.38 15 2.39 17 2.40 21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.37 24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.351 0.541 0.436- 43 1.61 6 2.38 27 2.38 38 2.39 27 0.607 0.542 0.312- 52 1.67 26 2.38 5 2.38 30 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40 38 0.352 0.464 0.560- 23 2.37 20 2.38 40 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.592 0.663 0.743- 75 1.60 77 1.60 56 1.67 74 1.68 43 0.335 0.593 0.523- 26 1.61 11 1.68 44 0.113 0.589 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.01 36 1.67 48 0.109 0.605 0.781- 63 0.98 17 1.62 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.874 0.591 0.540- 66 0.99 5 1.64 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.67 56 0.596 0.597 0.743- 37 1.63 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.108 0.626 0.705- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.952 0.622 0.534- 51 0.99 67 0.515 0.596 0.151- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.175 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.441 0.753 0.649- 79 0.96 74 0.445 0.689 0.645- 42 1.68 11 1.72 75 0.789 0.681 0.721- 42 1.60 76 0.263 0.682 0.392- 11 1.62 77 0.542 0.680 0.881- 42 1.60 78 0.139 0.663 0.587- 11 1.80 79 0.436 0.790 0.661- 73 0.96 80 0.553 0.658 0.456- 11 1.68 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) 0.849538860 0.308028310 0.062440230 0.850199820 0.385354650 0.444326110 0.099504520 0.307690060 0.192460850 0.099606320 0.383654920 0.317606310 0.860233300 0.543007430 0.439702180 0.103058090 0.537747160 0.304685860 0.847053760 0.459169630 0.066672740 0.845929070 0.230060980 0.442248300 0.099291330 0.458716830 0.192211240 0.095661220 0.229258930 0.313602050 0.352184790 0.659002710 0.517327090 0.850193780 0.308301210 0.565080490 0.849346480 0.384782520 0.939012170 0.099823250 0.309671960 0.694763630 0.100587060 0.388284070 0.813197360 0.852362650 0.537547310 0.950967100 0.103924740 0.543023300 0.820816020 0.851220070 0.464509940 0.559888310 0.845958840 0.229337260 0.942556950 0.101298570 0.466482940 0.690078790 0.096147010 0.230551790 0.814888060 0.349629600 0.308038250 0.062559370 0.350218980 0.384780380 0.443319950 0.599653460 0.308285650 0.192438000 0.600771630 0.384216570 0.318046850 0.350817950 0.541302720 0.436098630 0.607010440 0.542219130 0.312362240 0.354274520 0.458999110 0.069103870 0.345491820 0.229683410 0.442133000 0.602477870 0.461424440 0.199938530 0.595784850 0.229820680 0.313860460 0.349088050 0.307890100 0.564800640 0.351366700 0.384943370 0.939760560 0.599497740 0.308779310 0.693544010 0.600268320 0.386936880 0.812037650 0.354294890 0.537144700 0.953571910 0.601126560 0.541407070 0.819045410 0.351738900 0.463583710 0.560439280 0.346193020 0.229338750 0.942692480 0.601641720 0.465046150 0.690749790 0.595997200 0.230049280 0.814587270 0.591626930 0.662833300 0.743277600 0.334695110 0.592862300 0.522931880 0.113163660 0.589480930 0.208434350 0.334847940 0.178085210 0.540276340 0.084554510 0.177508130 0.215904960 0.363658440 0.589536920 0.046696580 0.109204970 0.604557310 0.780728650 0.334861110 0.177835250 0.041065390 0.084993510 0.180026450 0.713797530 0.873809800 0.591046680 0.540189980 0.616668960 0.591486470 0.209770640 0.834598820 0.178594410 0.540735610 0.585044760 0.178156240 0.215886000 0.861537870 0.590178330 0.043663810 0.596205960 0.596918990 0.743163230 0.834874180 0.177830850 0.040899530 0.584741750 0.179257030 0.714246840 0.013172260 0.594386460 0.149053470 0.933722130 0.175354180 0.600959960 0.183553790 0.173965010 0.155808760 0.263493000 0.594161860 0.106940220 0.107781060 0.626154770 0.705328590 0.933858730 0.174162370 0.100987230 0.184550210 0.176139180 0.654115350 0.952440080 0.621772340 0.533965590 0.515323620 0.595634770 0.151036070 0.433826010 0.174741370 0.600540650 0.683998940 0.174514080 0.155768470 0.763320230 0.594441460 0.105540510 0.433851470 0.174331470 0.101191110 0.684075620 0.175710750 0.654261020 0.441443150 0.752666430 0.648659070 0.444943080 0.688579120 0.644703510 0.789387110 0.680509920 0.720870120 0.263177500 0.681957020 0.392349580 0.542194330 0.679990070 0.880939440 0.138787670 0.663036460 0.587084900 0.436101230 0.790034500 0.661216810 0.553485430 0.657922340 0.455640250 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) 0.84953886 0.30802831 0.06244023 0.85019982 0.38535465 0.44432611 0.09950452 0.30769006 0.19246085 0.09960632 0.38365492 0.31760631 0.86023330 0.54300743 0.43970218 0.10305809 0.53774716 0.30468586 0.84705376 0.45916963 0.06667274 0.84592907 0.23006098 0.44224830 0.09929133 0.45871683 0.19221124 0.09566122 0.22925893 0.31360205 0.35218479 0.65900271 0.51732709 0.85019378 0.30830121 0.56508049 0.84934648 0.38478252 0.93901217 0.09982325 0.30967196 0.69476363 0.10058706 0.38828407 0.81319736 0.85236265 0.53754731 0.95096710 0.10392474 0.54302330 0.82081602 0.85122007 0.46450994 0.55988831 0.84595884 0.22933726 0.94255695 0.10129857 0.46648294 0.69007879 0.09614701 0.23055179 0.81488806 0.34962960 0.30803825 0.06255937 0.35021898 0.38478038 0.44331995 0.59965346 0.30828565 0.19243800 0.60077163 0.38421657 0.31804685 0.35081795 0.54130272 0.43609863 0.60701044 0.54221913 0.31236224 0.35427452 0.45899911 0.06910387 0.34549182 0.22968341 0.44213300 0.60247787 0.46142444 0.19993853 0.59578485 0.22982068 0.31386046 0.34908805 0.30789010 0.56480064 0.35136670 0.38494337 0.93976056 0.59949774 0.30877931 0.69354401 0.60026832 0.38693688 0.81203765 0.35429489 0.53714470 0.95357191 0.60112656 0.54140707 0.81904541 0.35173890 0.46358371 0.56043928 0.34619302 0.22933875 0.94269248 0.60164172 0.46504615 0.69074979 0.59599720 0.23004928 0.81458727 0.59162693 0.66283330 0.74327760 0.33469511 0.59286230 0.52293188 0.11316366 0.58948093 0.20843435 0.33484794 0.17808521 0.54027634 0.08455451 0.17750813 0.21590496 0.36365844 0.58953692 0.04669658 0.10920497 0.60455731 0.78072865 0.33486111 0.17783525 0.04106539 0.08499351 0.18002645 0.71379753 0.87380980 0.59104668 0.54018998 0.61666896 0.59148647 0.20977064 0.83459882 0.17859441 0.54073561 0.58504476 0.17815624 0.21588600 0.86153787 0.59017833 0.04366381 0.59620596 0.59691899 0.74316323 0.83487418 0.17783085 0.04089953 0.58474175 0.17925703 0.71424684 0.01317226 0.59438646 0.14905347 0.93372213 0.17535418 0.60095996 0.18355379 0.17396501 0.15580876 0.26349300 0.59416186 0.10694022 0.10778106 0.62615477 0.70532859 0.93385873 0.17416237 0.10098723 0.18455021 0.17613918 0.65411535 0.95244008 0.62177234 0.53396559 0.51532362 0.59563477 0.15103607 0.43382601 0.17474137 0.60054065 0.68399894 0.17451408 0.15576847 0.76332023 0.59444146 0.10554051 0.43385147 0.17433147 0.10119111 0.68407562 0.17571075 0.65426102 0.44144315 0.75266643 0.64865907 0.44494308 0.68857912 0.64470351 0.78938711 0.68050992 0.72087012 0.26317750 0.68195702 0.39234958 0.54219433 0.67999007 0.88093944 0.13878767 0.66303646 0.58708490 0.43610123 0.79003450 0.66121681 0.55348543 0.65792234 0.45564025 position of ions in cartesian coordinates (Angst): 6.51010124 7.80118658 0.67668101 6.51516624 9.75956894 4.81527758 0.76251309 7.79262000 2.08574827 0.76329319 9.71652123 3.44198216 6.59205380 13.75231477 4.76516685 0.78974445 13.61909212 3.30195988 6.49105767 11.62902188 0.72254982 6.48243906 5.82657039 4.79275981 0.76087939 11.61755418 2.08304318 0.73306149 5.80625751 3.39858695 2.69882726 16.69003443 5.60640818 6.51511996 7.80809810 6.12392419 6.50862701 9.74507906 10.17631903 0.76495555 7.84281399 7.52933410 0.77080870 9.83376001 8.81283122 6.53174022 13.61403068 10.30587771 0.79638568 13.75271670 8.89539662 6.52298452 11.76427164 6.06765519 6.48266719 5.80824131 10.21473473 0.77626107 11.81424024 7.47856327 0.73678415 5.83900074 8.83115378 2.67924659 7.80143833 0.67797216 2.68376307 9.74502486 4.80437356 4.59520443 7.80770403 2.08550064 4.60377308 9.73074570 3.44675641 2.68835303 13.70914095 4.72611424 4.65158170 13.73235013 3.38515081 2.71484107 11.62470326 0.74889661 2.64753837 5.81700798 4.79151028 4.61684817 11.68612765 2.16678583 4.56555888 5.82048451 3.40138741 2.67509664 7.79768625 6.12089138 2.69255816 9.74915278 10.18442953 4.59401113 7.82020656 7.51611676 4.59991616 9.79964081 8.80026314 2.71499717 13.60383410 10.33410672 4.60649294 13.71178374 8.87620806 2.69541036 11.74081376 6.07362619 2.65291173 5.80827905 10.21620351 4.61044066 11.77785180 7.48583507 4.56718614 5.82627408 8.82789404 4.53369633 16.78704872 8.05509260 2.56480210 15.01494918 5.66714875 0.86718444 14.92931193 2.25885724 2.56597325 4.51022165 5.85511517 0.64794967 4.49560640 2.33981819 2.78675099 14.93072994 0.50606298 0.83684861 15.31113934 8.46095937 2.56607417 4.50389111 0.44503631 0.65131377 4.55938588 7.73560942 6.69609188 14.96896643 5.85417926 4.72559591 14.98010464 2.27333897 6.39561422 4.52311775 5.86009240 4.48325650 4.51202057 2.33961271 6.60205085 14.94697442 0.47319606 4.56878589 15.11768972 8.05385315 6.39772433 4.50377967 0.44323884 4.48093450 4.53989939 7.74047871 0.10094035 15.05355036 1.61533121 7.15520605 4.44105503 6.51275934 1.40659105 4.40587264 1.68854004 2.01917321 15.04786210 1.15893897 0.82593704 15.85812094 7.64382932 7.15625283 4.41087102 1.09442487 1.41422671 4.46093610 7.08881812 7.29864358 15.74713064 5.78672393 3.94897643 15.08516531 1.63681716 3.32445210 4.42553488 6.50821516 5.24155228 4.41977849 1.68810341 5.84939925 15.05494330 1.14376995 3.32464720 4.41515368 1.09663437 5.24213988 4.45008560 7.09039678 3.38282300 19.06218054 7.02968699 3.40964332 17.43909251 6.98681956 6.04915236 17.23473034 7.81225692 2.01675550 17.27137988 4.25199441 4.15488937 17.22156451 9.54696976 1.06354379 16.79219399 6.36239170 3.34188734 20.00857175 7.16577849 4.24141420 16.66267277 4.93789186 -------------------------------------------------------------------------------------------------------- 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 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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 2360 Maximum index for augmentation-charges 4211 (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) : 0.2098097E+04 (-0.1161284E+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 = 24185.86469303 -Hartree energ DENC = -38358.06779623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34344325 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00172091 eigenvalues EBANDS = -540.12910350 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.09686853 eV energy without entropy = 2098.09858944 energy(sigma->0) = 2098.09744216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2240684E+04 (-0.2151104E+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 = 24185.86469303 -Hartree energ DENC = -38358.06779623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34344325 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01573344 eigenvalues EBANDS = -2780.83028599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.58685961 eV energy without entropy = -142.60259306 energy(sigma->0) = -142.59210409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3239296E+03 (-0.3205744E+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 = 24185.86469303 -Hartree energ DENC = -38358.06779623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34344325 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01489073 eigenvalues EBANDS = -3104.72925869 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.51645649 eV energy without entropy = -466.50156575 energy(sigma->0) = -466.51149291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1275354E+02 (-0.1270556E+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 = 24185.86469303 -Hartree energ DENC = -38358.06779623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34344325 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01677408 eigenvalues EBANDS = -3117.48091713 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.26999827 eV energy without entropy = -479.25322419 energy(sigma->0) = -479.26440691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4584952E+00 (-0.4582848E+00) number of electron 325.9999780 magnetization augmentation part 12.2214180 magnetization Broyden mixing: rms(total) = 0.42776E+01 rms(broyden)= 0.42743E+01 rms(prec ) = 0.44616E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38358.06779623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34344325 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01681938 eigenvalues EBANDS = -3117.93936700 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.72849344 eV energy without entropy = -479.71167406 energy(sigma->0) = -479.72288698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3259639E+02 (-0.1430063E+02) number of electron 325.9999819 magnetization augmentation part 9.4648333 magnetization Broyden mixing: rms(total) = 0.27156E+01 rms(broyden)= 0.27137E+01 rms(prec ) = 0.27757E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9083 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38764.43636404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.62145540 PAW double counting = 19907.20673575 -19238.24989550 entropy T*S EENTRO = 0.00843043 eigenvalues EBANDS = -2699.02903282 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.13210354 eV energy without entropy = -447.14053397 energy(sigma->0) = -447.13491368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1803240E+01 (-0.7268013E+01) number of electron 325.9999823 magnetization augmentation part 9.1180768 magnetization Broyden mixing: rms(total) = 0.13635E+01 rms(broyden)= 0.13617E+01 rms(prec ) = 0.14304E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 1.1964 0.7950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38819.85954947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.66052045 PAW double counting = 26912.26492044 -26243.35972190 entropy T*S EENTRO = -0.01457453 eigenvalues EBANDS = -2649.37350571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.93534348 eV energy without entropy = -448.92076895 energy(sigma->0) = -448.93048530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) : 0.2646256E+01 (-0.7841140E+00) number of electron 325.9999824 magnetization augmentation part 9.0738452 magnetization Broyden mixing: rms(total) = 0.91138E+00 rms(broyden)= 0.90938E+00 rms(prec ) = 0.97397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0387 1.4039 1.1900 0.5222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38828.30189377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.22031028 PAW double counting = 30855.88177710 -30186.56685673 entropy T*S EENTRO = -0.01790618 eigenvalues EBANDS = -2641.25108503 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.28908709 eV energy without entropy = -446.27118091 energy(sigma->0) = -446.28311836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5761513E+00 (-0.1814483E+01) number of electron 325.9999821 magnetization augmentation part 9.4233798 magnetization Broyden mixing: rms(total) = 0.51272E+00 rms(broyden)= 0.50941E+00 rms(prec ) = 0.59265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 2.2064 0.9664 0.9664 0.4387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38846.86446899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.75156295 PAW double counting = 33077.89908450 -32408.44000557 entropy T*S EENTRO = -0.00668080 eigenvalues EBANDS = -2624.95129777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.86523843 eV energy without entropy = -446.85855764 energy(sigma->0) = -446.86301150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) : 0.9492380E+00 (-0.7434402E-01) number of electron 325.9999821 magnetization augmentation part 9.2321759 magnetization Broyden mixing: rms(total) = 0.24748E+00 rms(broyden)= 0.24531E+00 rms(prec ) = 0.26886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 2.2743 1.0546 1.0546 0.9373 0.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.48758194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66845542 PAW double counting = 35012.33677603 -34343.12776892 entropy T*S EENTRO = -0.06239606 eigenvalues EBANDS = -2597.99005222 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91600045 eV energy without entropy = -445.85360439 energy(sigma->0) = -445.89520176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.6901340E-01 (-0.1409256E+00) number of electron 325.9999823 magnetization augmentation part 9.3115941 magnetization Broyden mixing: rms(total) = 0.32080E+00 rms(broyden)= 0.31911E+00 rms(prec ) = 0.37636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1050 2.2668 1.5640 0.9503 0.9503 0.5336 0.3653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38880.19764222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12503760 PAW double counting = 35077.87977403 -34408.62035057 entropy T*S EENTRO = -0.02477862 eigenvalues EBANDS = -2593.89362131 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98501385 eV energy without entropy = -445.96023523 energy(sigma->0) = -445.97675431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6100929E-02 (-0.1875559E+00) number of electron 325.9999823 magnetization augmentation part 9.1306198 magnetization Broyden mixing: rms(total) = 0.35593E+00 rms(broyden)= 0.35320E+00 rms(prec ) = 0.40292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1772 2.3013 2.3013 0.9402 0.9402 0.9421 0.4940 0.3216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38878.83589832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26681480 PAW double counting = 35030.33451285 -34361.02669243 entropy T*S EENTRO = -0.04005166 eigenvalues EBANDS = -2595.42416541 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97891292 eV energy without entropy = -445.93886126 energy(sigma->0) = -445.96556237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) :-0.3937268E-01 (-0.2130669E+00) number of electron 325.9999822 magnetization augmentation part 9.3423447 magnetization Broyden mixing: rms(total) = 0.39913E+00 rms(broyden)= 0.39647E+00 rms(prec ) = 0.46036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 2.3977 2.3977 0.9513 0.9513 0.9073 0.6362 0.4517 0.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38877.44798417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03625880 PAW double counting = 34729.52935119 -34060.08223254 entropy T*S EENTRO = -0.00561207 eigenvalues EBANDS = -2596.79463405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01828561 eV energy without entropy = -446.01267354 energy(sigma->0) = -446.01641492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1165091E+00 (-0.2645106E-01) number of electron 325.9999822 magnetization augmentation part 9.2558373 magnetization Broyden mixing: rms(total) = 0.63679E-01 rms(broyden)= 0.61216E-01 rms(prec ) = 0.72534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1256 2.5141 2.5141 1.0640 0.9883 0.9883 0.6543 0.6543 0.4597 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38876.49235461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12596984 PAW double counting = 34713.88942455 -34044.43628868 entropy T*S EENTRO = -0.07429847 eigenvalues EBANDS = -2597.66079636 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90177649 eV energy without entropy = -445.82747801 energy(sigma->0) = -445.87701033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.7128237E-02 (-0.3183153E-02) number of electron 325.9999822 magnetization augmentation part 9.2432707 magnetization Broyden mixing: rms(total) = 0.22829E-01 rms(broyden)= 0.21402E-01 rms(prec ) = 0.25178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1054 2.5932 2.5932 1.1839 0.8912 0.8912 0.7538 0.7538 0.6355 0.4650 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38876.40517604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14822314 PAW double counting = 34691.39584441 -34021.93027492 entropy T*S EENTRO = -0.07945674 eigenvalues EBANDS = -2597.78463182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90890472 eV energy without entropy = -445.82944798 energy(sigma->0) = -445.88241914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2469437E-02 (-0.3644672E-03) number of electron 325.9999822 magnetization augmentation part 9.2376772 magnetization Broyden mixing: rms(total) = 0.24109E-01 rms(broyden)= 0.23976E-01 rms(prec ) = 0.27940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1184 2.8008 2.2533 1.7183 0.9767 0.9767 0.8862 0.6735 0.6735 0.5993 0.4519 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38876.47797481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19077983 PAW double counting = 34661.78884863 -33992.31804533 entropy T*S EENTRO = -0.07879624 eigenvalues EBANDS = -2597.76275348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91137416 eV energy without entropy = -445.83257792 energy(sigma->0) = -445.88510875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.2206357E-02 (-0.1400885E-03) number of electron 325.9999822 magnetization augmentation part 9.2303976 magnetization Broyden mixing: rms(total) = 0.37133E-01 rms(broyden)= 0.37096E-01 rms(prec ) = 0.42954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1282 2.9250 2.2908 2.0013 0.9425 0.9425 0.7513 0.7513 0.8324 0.7425 0.6051 0.4612 0.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38876.74427063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23430801 PAW double counting = 34666.64515680 -33997.18021866 entropy T*S EENTRO = -0.07869322 eigenvalues EBANDS = -2597.53643006 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91358052 eV energy without entropy = -445.83488730 energy(sigma->0) = -445.88734944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1513661E-02 (-0.2099354E-03) number of electron 325.9999822 magnetization augmentation part 9.2448624 magnetization Broyden mixing: rms(total) = 0.18873E-01 rms(broyden)= 0.18494E-01 rms(prec ) = 0.22349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1829 3.1758 2.3653 2.1164 1.1764 0.9082 0.9082 0.9734 0.7641 0.7641 0.7370 0.7370 0.4595 0.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38876.57337265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22758473 PAW double counting = 34644.54201125 -33975.07510912 entropy T*S EENTRO = -0.07920479 eigenvalues EBANDS = -2597.70357082 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91509418 eV energy without entropy = -445.83588939 energy(sigma->0) = -445.88869258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2682306E-02 (-0.1231500E-03) number of electron 325.9999822 magnetization augmentation part 9.2373610 magnetization Broyden mixing: rms(total) = 0.14244E-01 rms(broyden)= 0.14130E-01 rms(prec ) = 0.16415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 3.2847 2.5570 2.5570 1.1548 1.1548 0.9211 0.9211 0.9706 0.7533 0.7533 0.6753 0.6753 0.4604 0.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38876.08728669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22411716 PAW double counting = 34631.72983842 -33962.26362589 entropy T*S EENTRO = -0.07907072 eigenvalues EBANDS = -2598.18831601 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91777648 eV energy without entropy = -445.83870576 energy(sigma->0) = -445.89141958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.2037078E-02 (-0.9532978E-04) number of electron 325.9999822 magnetization augmentation part 9.2447098 magnetization Broyden mixing: rms(total) = 0.10581E-01 rms(broyden)= 0.10479E-01 rms(prec ) = 0.12402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 4.0696 2.5533 2.4088 1.9067 0.9530 0.9530 1.0291 1.0291 0.7381 0.7381 0.7166 0.7166 0.6456 0.4603 0.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.90490548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22014531 PAW double counting = 34637.49978207 -33968.03420211 entropy T*S EENTRO = -0.07881775 eigenvalues EBANDS = -2598.36838284 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91981356 eV energy without entropy = -445.84099581 energy(sigma->0) = -445.89354098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9958548E-03 (-0.3082424E-04) number of electron 325.9999822 magnetization augmentation part 9.2415852 magnetization Broyden mixing: rms(total) = 0.32289E-02 rms(broyden)= 0.31481E-02 rms(prec ) = 0.36621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 4.8627 2.7341 2.3572 1.6314 1.6314 0.9733 0.9733 1.0171 1.0171 0.7474 0.7474 0.2926 0.4604 0.6965 0.6965 0.6204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.74058294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22198784 PAW double counting = 34637.32168152 -33967.85440261 entropy T*S EENTRO = -0.07888170 eigenvalues EBANDS = -2598.53717877 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92080942 eV energy without entropy = -445.84192771 energy(sigma->0) = -445.89451552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.6115883E-03 (-0.2185672E-04) number of electron 325.9999822 magnetization augmentation part 9.2426167 magnetization Broyden mixing: rms(total) = 0.75578E-02 rms(broyden)= 0.75362E-02 rms(prec ) = 0.85990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 5.2557 2.9346 2.4227 1.6097 1.6097 1.1385 0.9581 0.9581 0.2926 0.7550 0.7550 0.4604 0.7979 0.7979 0.7296 0.7296 0.6511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.80072594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22811363 PAW double counting = 34645.09403817 -33975.62845768 entropy T*S EENTRO = -0.07903962 eigenvalues EBANDS = -2598.48191681 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92142100 eV energy without entropy = -445.84238139 energy(sigma->0) = -445.89507446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1448 total energy-change (2. order) :-0.1573075E-03 (-0.3702921E-05) number of electron 325.9999822 magnetization augmentation part 9.2417003 magnetization Broyden mixing: rms(total) = 0.36986E-02 rms(broyden)= 0.36936E-02 rms(prec ) = 0.41692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 6.2223 2.8701 2.1997 2.0290 1.7145 1.1497 1.1497 0.9512 0.9512 0.9532 0.9532 0.7517 0.7517 0.2926 0.4604 0.6874 0.6874 0.6169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.72772453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22569294 PAW double counting = 34646.62928439 -33977.16382931 entropy T*S EENTRO = -0.07906825 eigenvalues EBANDS = -2598.55250079 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92157831 eV energy without entropy = -445.84251006 energy(sigma->0) = -445.89522223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1661332E-03 (-0.5300010E-05) number of electron 325.9999822 magnetization augmentation part 9.2416575 magnetization Broyden mixing: rms(total) = 0.13250E-02 rms(broyden)= 0.13104E-02 rms(prec ) = 0.15187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 6.3853 3.1117 2.3174 2.2615 1.5039 1.0576 1.0576 1.2376 0.9484 0.9484 0.9419 0.9419 0.7501 0.7501 0.2926 0.4604 0.7033 0.7033 0.6353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.65644566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22273840 PAW double counting = 34644.57770139 -33975.11205315 entropy T*S EENTRO = -0.07908307 eigenvalues EBANDS = -2598.62116959 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92174444 eV energy without entropy = -445.84266137 energy(sigma->0) = -445.89538342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.1231616E-03 (-0.1661237E-05) number of electron 325.9999822 magnetization augmentation part 9.2406385 magnetization Broyden mixing: rms(total) = 0.25066E-02 rms(broyden)= 0.24872E-02 rms(prec ) = 0.28948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 7.0798 3.1428 2.5087 2.5087 1.1484 1.1484 1.3860 1.3860 0.9608 0.9608 0.2926 0.7495 0.7495 0.9154 0.9154 0.9119 0.4604 0.6900 0.6900 0.6246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.66193830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22436686 PAW double counting = 34646.72281010 -33977.25764271 entropy T*S EENTRO = -0.07904103 eigenvalues EBANDS = -2598.61698977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92186761 eV energy without entropy = -445.84282658 energy(sigma->0) = -445.89552060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.5738130E-04 (-0.8954631E-06) number of electron 325.9999822 magnetization augmentation part 9.2409454 magnetization Broyden mixing: rms(total) = 0.94100E-03 rms(broyden)= 0.93859E-03 rms(prec ) = 0.10866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 7.1352 3.3077 2.4747 2.4747 1.1854 1.1854 1.1810 1.0761 0.9251 0.9251 0.9845 0.9845 0.9888 0.9888 0.7481 0.7481 0.2926 0.4604 0.6862 0.6862 0.6173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.65691090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22427245 PAW double counting = 34646.40673107 -33976.94123632 entropy T*S EENTRO = -0.07903540 eigenvalues EBANDS = -2598.62231313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92192499 eV energy without entropy = -445.84288959 energy(sigma->0) = -445.89557985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1750116E-04 (-0.2556328E-06) number of electron 325.9999822 magnetization augmentation part 9.2412895 magnetization Broyden mixing: rms(total) = 0.46246E-03 rms(broyden)= 0.45062E-03 rms(prec ) = 0.50182E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 7.3861 3.2438 2.6617 2.5355 1.8027 1.8027 1.1172 1.1172 1.0985 1.0985 0.9830 0.9830 0.9299 0.9299 0.7505 0.7505 0.2926 0.4604 0.7806 0.6835 0.6835 0.6190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.65678420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22421827 PAW double counting = 34646.36216966 -33976.89675106 entropy T*S EENTRO = -0.07903370 eigenvalues EBANDS = -2598.62232871 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92194249 eV energy without entropy = -445.84290879 energy(sigma->0) = -445.89559792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3152667E-04 (-0.3983684E-06) number of electron 325.9999822 magnetization augmentation part 9.2411794 magnetization Broyden mixing: rms(total) = 0.38615E-03 rms(broyden)= 0.38514E-03 rms(prec ) = 0.43224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4827 7.5411 3.7655 2.7913 2.0850 2.0850 1.7838 1.1268 1.1268 1.0408 1.0408 0.9313 0.9313 0.9980 0.9980 0.2926 0.7502 0.7502 0.8085 0.8085 0.4604 0.6830 0.6830 0.6197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.63798275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22360173 PAW double counting = 34645.08351536 -33975.61843080 entropy T*S EENTRO = -0.07904137 eigenvalues EBANDS = -2598.64020342 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92197402 eV energy without entropy = -445.84293265 energy(sigma->0) = -445.89562689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1327139E-04 (-0.2592583E-06) number of electron 325.9999822 magnetization augmentation part 9.2411169 magnetization Broyden mixing: rms(total) = 0.85127E-03 rms(broyden)= 0.85032E-03 rms(prec ) = 0.95950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4857 7.5868 4.0756 2.7235 2.4213 2.4213 1.2003 1.2003 0.9157 0.9157 1.2348 1.2348 0.9768 0.9768 1.0120 0.9088 0.9088 0.7505 0.7505 0.2926 0.4604 0.6844 0.6844 0.6189 0.7016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.62930543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22336711 PAW double counting = 34645.28458651 -33975.81935730 entropy T*S EENTRO = -0.07903769 eigenvalues EBANDS = -2598.64880772 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92198729 eV energy without entropy = -445.84294959 energy(sigma->0) = -445.89564139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5636313E-05 (-0.6725953E-07) number of electron 325.9999822 magnetization augmentation part 9.2411169 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24185.86469303 -Hartree energ DENC = -38875.62621045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22326643 PAW double counting = 34645.32531272 -33975.85982294 entropy T*S EENTRO = -0.07904147 eigenvalues EBANDS = -2598.65206446 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92199292 eV energy without entropy = -445.84295145 energy(sigma->0) = -445.89564577 -------------------------------------------------------------------------------------------------------- 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 -89.9272 2 -89.9338 3 -89.9232 4 -89.9173 5 -90.0612 6 -90.0811 7 -89.8073 8 -90.2758 9 -89.8035 10 -90.2684 11 -89.7376 12 -89.8979 13 -89.9345 14 -89.9273 15 -90.0182 16 -90.2239 17 -90.1987 18 -89.9101 19 -90.2591 20 -89.9710 21 -90.2745 22 -89.9287 23 -89.9450 24 -89.9278 25 -89.9047 26 -90.0077 27 -90.1476 28 -89.8094 29 -90.2777 30 -89.8311 31 -90.2718 32 -89.9002 33 -89.9456 34 -89.9092 35 -89.9784 36 -90.2029 37 -90.3044 38 -89.9165 39 -90.2605 40 -89.9683 41 -90.2715 42 -90.0352 43 -76.1169 44 -76.8502 45 -77.0480 46 -77.0485 47 -76.7963 48 -76.2466 49 -77.0499 50 -77.0562 51 -76.3504 52 -76.8247 53 -77.0415 54 -77.0483 55 -76.8367 56 -76.5174 57 -77.0503 58 -77.0450 59 -40.0600 60 -40.3586 61 -40.3869 62 -39.9199 63 -39.5317 64 -40.3834 65 -40.3620 66 -39.8747 67 -40.0010 68 -40.3692 69 -40.3831 70 -39.9570 71 -40.3857 72 -40.3547 73 -37.7857 74 -67.9041 75 -80.2363 76 -79.4548 77 -80.2092 78 -79.4387 79 -77.8440 80 -79.3100 E-fermi : -0.9521 XC(G=0): -5.5279 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6426 2.00000 2 -24.1434 2.00000 3 -23.9734 2.00000 4 -23.2458 2.00000 5 -23.0162 2.00000 6 -22.2158 2.00000 7 -21.7884 2.00000 8 -21.7449 2.00000 9 -21.6720 2.00000 10 -21.2596 2.00000 11 -21.2577 2.00000 12 -21.2561 2.00000 13 -21.2516 2.00000 14 -21.0924 2.00000 15 -21.0466 2.00000 16 -20.8201 2.00000 17 -20.7602 2.00000 18 -20.6029 2.00000 19 -20.5200 2.00000 20 -20.4698 2.00000 21 -20.3868 2.00000 22 -20.1555 2.00000 23 -14.8829 2.00000 24 -12.4382 2.00000 25 -11.7444 2.00000 26 -11.4343 2.00000 27 -11.3659 2.00000 28 -11.0031 2.00000 29 -10.9467 2.00000 30 -10.8119 2.00000 31 -10.6348 2.00000 32 -10.4827 2.00000 33 -10.4768 2.00000 34 -10.3658 2.00000 35 -10.3536 2.00000 36 -10.2363 2.00000 37 -10.1726 2.00000 38 -10.1304 2.00000 39 -10.1113 2.00000 40 -10.0663 2.00000 41 -9.7370 2.00000 42 -9.7209 2.00000 43 -9.6846 2.00000 44 -9.6261 2.00000 45 -9.5571 2.00000 46 -9.3611 2.00000 47 -9.2817 2.00000 48 -9.2378 2.00000 49 -9.1135 2.00000 50 -8.9010 2.00000 51 -8.8903 2.00000 52 -8.7420 2.00000 53 -8.6914 2.00000 54 -8.5380 2.00000 55 -8.3445 2.00000 56 -8.1517 2.00000 57 -7.9224 2.00000 58 -7.8899 2.00000 59 -7.8118 2.00000 60 -7.7641 2.00000 61 -7.7163 2.00000 62 -7.6324 2.00000 63 -7.4897 2.00000 64 -7.2663 2.00000 65 -7.1840 2.00000 66 -7.0746 2.00000 67 -7.0272 2.00000 68 -6.9825 2.00000 69 -6.9193 2.00000 70 -6.9138 2.00000 71 -6.8226 2.00000 72 -6.6828 2.00000 73 -6.5771 2.00000 74 -6.5287 2.00000 75 -6.3443 2.00000 76 -6.3214 2.00000 77 -6.2794 2.00000 78 -6.2452 2.00000 79 -6.1155 2.00000 80 -5.9899 2.00000 81 -5.8989 2.00000 82 -5.8763 2.00000 83 -5.7929 2.00000 84 -5.7710 2.00000 85 -5.6510 2.00000 86 -5.5967 2.00000 87 -5.5515 2.00000 88 -5.5105 2.00000 89 -5.4783 2.00000 90 -5.1840 2.00000 91 -5.1303 2.00000 92 -5.0890 2.00000 93 -5.0766 2.00000 94 -5.0688 2.00000 95 -5.0476 2.00000 96 -4.9353 2.00000 97 -4.9310 2.00000 98 -4.8417 2.00000 99 -4.8121 2.00000 100 -4.7989 2.00000 101 -4.7747 2.00000 102 -4.7187 2.00000 103 -4.7129 2.00000 104 -4.6694 2.00000 105 -4.6648 2.00000 106 -4.5943 2.00000 107 -4.5767 2.00000 108 -4.5172 2.00000 109 -4.4977 2.00000 110 -4.4723 2.00000 111 -4.4376 2.00000 112 -4.2854 2.00000 113 -4.2614 2.00000 114 -4.2073 2.00000 115 -4.1954 2.00000 116 -4.1798 2.00000 117 -4.1262 2.00000 118 -4.1053 2.00000 119 -4.0620 2.00000 120 -3.9825 2.00000 121 -3.9319 2.00000 122 -3.8677 2.00000 123 -3.8235 2.00000 124 -3.7911 2.00000 125 -3.7229 2.00000 126 -3.6610 2.00000 127 -3.6167 2.00000 128 -3.6072 2.00000 129 -3.5639 2.00000 130 -3.5489 2.00000 131 -3.5165 2.00000 132 -3.4571 2.00000 133 -3.4073 2.00000 134 -3.2854 2.00000 135 -3.2364 2.00000 136 -3.2271 2.00000 137 -3.0014 2.00000 138 -2.6828 2.00000 139 -2.6739 2.00000 140 -2.6089 2.00000 141 -2.5036 2.00000 142 -2.4247 2.00000 143 -2.4095 2.00000 144 -2.3742 2.00000 145 -2.3675 2.00000 146 -2.3207 2.00000 147 -2.2998 2.00000 148 -2.2830 2.00000 149 -2.2601 2.00000 150 -2.1519 2.00000 151 -2.0923 2.00000 152 -2.0659 2.00000 153 -2.0410 2.00000 154 -2.0313 2.00000 155 -2.0267 2.00000 156 -1.9129 2.00000 157 -1.8447 2.00000 158 -1.7343 2.00000 159 -1.6469 2.00001 160 -1.5178 2.00047 161 -1.0911 1.91603 162 -0.9936 1.34273 163 -0.9734 1.17876 164 -0.6550 -0.05659 165 0.2323 -0.00000 166 0.5583 -0.00000 167 0.5658 -0.00000 168 0.6225 -0.00000 169 0.6264 -0.00000 170 0.6340 -0.00000 171 0.8119 -0.00000 172 0.8465 -0.00000 173 0.8935 -0.00000 174 0.9088 -0.00000 175 1.0017 -0.00000 176 1.1011 -0.00000 177 1.1507 -0.00000 178 1.2884 -0.00000 179 1.5347 -0.00000 180 1.5456 -0.00000 181 1.6383 -0.00000 182 1.6545 -0.00000 183 1.9854 -0.00000 184 1.9989 -0.00000 185 2.0561 -0.00000 186 2.1381 -0.00000 187 2.1947 -0.00000 188 2.2377 -0.00000 189 2.3201 -0.00000 190 2.3541 -0.00000 191 2.3881 -0.00000 192 2.4060 -0.00000 193 2.4614 -0.00000 194 2.4922 -0.00000 195 2.5517 -0.00000 196 2.7086 -0.00000 197 2.7270 -0.00000 198 2.7794 -0.00000 199 2.9242 -0.00000 200 2.9983 -0.00000 201 3.0987 -0.00000 202 3.1037 -0.00000 203 3.1126 -0.00000 204 3.1446 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.6415 2.00000 2 -24.1429 2.00000 3 -23.9730 2.00000 4 -23.2470 2.00000 5 -23.0140 2.00000 6 -22.2148 2.00000 7 -21.6325 2.00000 8 -21.6291 2.00000 9 -21.5989 2.00000 10 -21.5960 2.00000 11 -21.5078 2.00000 12 -21.4814 2.00000 13 -20.9409 2.00000 14 -20.9377 2.00000 15 -20.9020 2.00000 16 -20.8982 2.00000 17 -20.6721 2.00000 18 -20.6484 2.00000 19 -20.6006 2.00000 20 -20.4844 2.00000 21 -20.3922 2.00000 22 -20.1557 2.00000 23 -14.8818 2.00000 24 -11.9095 2.00000 25 -11.9029 2.00000 26 -11.2672 2.00000 27 -11.2518 2.00000 28 -11.0234 2.00000 29 -11.0165 2.00000 30 -10.9018 2.00000 31 -10.8970 2.00000 32 -10.7212 2.00000 33 -10.7022 2.00000 34 -10.5872 2.00000 35 -10.5540 2.00000 36 -10.3726 2.00000 37 -10.3657 2.00000 38 -10.3391 2.00000 39 -10.3284 2.00000 40 -9.7812 2.00000 41 -9.7519 2.00000 42 -9.6396 2.00000 43 -9.6309 2.00000 44 -9.5848 2.00000 45 -9.4748 2.00000 46 -9.4686 2.00000 47 -9.4300 2.00000 48 -9.3430 2.00000 49 -9.2898 2.00000 50 -8.7437 2.00000 51 -8.7090 2.00000 52 -8.5745 2.00000 53 -8.5422 2.00000 54 -8.5196 2.00000 55 -8.4357 2.00000 56 -8.2646 2.00000 57 -8.0926 2.00000 58 -7.7159 2.00000 59 -7.6392 2.00000 60 -7.6155 2.00000 61 -7.5956 2.00000 62 -7.5110 2.00000 63 -7.4072 2.00000 64 -7.2673 2.00000 65 -7.0122 2.00000 66 -6.9409 2.00000 67 -6.8318 2.00000 68 -6.7532 2.00000 69 -6.7174 2.00000 70 -6.5750 2.00000 71 -6.5009 2.00000 72 -6.4118 2.00000 73 -6.2877 2.00000 74 -6.1831 2.00000 75 -6.1064 2.00000 76 -6.0590 2.00000 77 -6.0248 2.00000 78 -5.9959 2.00000 79 -5.9517 2.00000 80 -5.8403 2.00000 81 -5.8323 2.00000 82 -5.6847 2.00000 83 -5.6331 2.00000 84 -5.5364 2.00000 85 -5.5333 2.00000 86 -5.4535 2.00000 87 -5.4471 2.00000 88 -5.4261 2.00000 89 -5.3655 2.00000 90 -5.3039 2.00000 91 -5.2898 2.00000 92 -5.2417 2.00000 93 -5.1910 2.00000 94 -5.1249 2.00000 95 -5.1016 2.00000 96 -5.0469 2.00000 97 -5.0166 2.00000 98 -4.9972 2.00000 99 -4.9679 2.00000 100 -4.9506 2.00000 101 -4.8819 2.00000 102 -4.8002 2.00000 103 -4.7583 2.00000 104 -4.7245 2.00000 105 -4.6288 2.00000 106 -4.6005 2.00000 107 -4.5821 2.00000 108 -4.5615 2.00000 109 -4.5177 2.00000 110 -4.4553 2.00000 111 -4.4383 2.00000 112 -4.3924 2.00000 113 -4.3627 2.00000 114 -4.2955 2.00000 115 -4.2613 2.00000 116 -4.2083 2.00000 117 -4.1867 2.00000 118 -4.1404 2.00000 119 -4.1089 2.00000 120 -4.0351 2.00000 121 -4.0074 2.00000 122 -3.9735 2.00000 123 -3.9432 2.00000 124 -3.9182 2.00000 125 -3.8707 2.00000 126 -3.8231 2.00000 127 -3.7586 2.00000 128 -3.7452 2.00000 129 -3.6836 2.00000 130 -3.5964 2.00000 131 -3.4690 2.00000 132 -3.4095 2.00000 133 -3.3801 2.00000 134 -3.3620 2.00000 135 -3.3073 2.00000 136 -3.2968 2.00000 137 -3.2395 2.00000 138 -3.1741 2.00000 139 -3.1255 2.00000 140 -3.1012 2.00000 141 -3.0593 2.00000 142 -2.9994 2.00000 143 -2.9569 2.00000 144 -2.9339 2.00000 145 -2.6355 2.00000 146 -2.5541 2.00000 147 -2.4124 2.00000 148 -2.4067 2.00000 149 -2.2979 2.00000 150 -2.2789 2.00000 151 -2.2110 2.00000 152 -2.2087 2.00000 153 -2.1195 2.00000 154 -2.1079 2.00000 155 -2.0721 2.00000 156 -2.0372 2.00000 157 -1.9827 2.00000 158 -1.9368 2.00000 159 -1.8927 2.00000 160 -1.8609 2.00000 161 -1.7986 2.00000 162 -1.7346 2.00000 163 -1.6503 2.00001 164 -0.9778 1.21523 165 0.3121 -0.00000 166 0.3303 -0.00000 167 0.7674 -0.00000 168 0.7791 -0.00000 169 1.4410 -0.00000 170 1.4955 -0.00000 171 1.5485 -0.00000 172 1.5620 -0.00000 173 1.5760 -0.00000 174 1.5920 -0.00000 175 1.7042 -0.00000 176 1.7180 -0.00000 177 1.8863 -0.00000 178 1.9133 -0.00000 179 2.1255 -0.00000 180 2.1555 -0.00000 181 2.1634 -0.00000 182 2.1872 -0.00000 183 2.2815 -0.00000 184 2.2934 -0.00000 185 2.3027 -0.00000 186 2.3297 -0.00000 187 2.3424 -0.00000 188 2.3675 -0.00000 189 2.5048 -0.00000 190 2.5345 -0.00000 191 2.5612 -0.00000 192 2.5968 -0.00000 193 2.7225 -0.00000 194 2.7729 -0.00000 195 3.2281 -0.00000 196 3.2420 -0.00000 197 3.3291 -0.00000 198 3.3672 -0.00000 199 3.4082 -0.00000 200 3.4207 -0.00000 201 3.4648 -0.00000 202 3.4746 -0.00000 203 3.5529 -0.00000 204 3.6160 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.6421 2.00000 2 -24.1430 2.00000 3 -23.9731 2.00000 4 -23.2452 2.00000 5 -23.0156 2.00000 6 -22.2153 2.00000 7 -21.7719 2.00000 8 -21.7623 2.00000 9 -21.6718 2.00000 10 -21.2589 2.00000 11 -21.2577 2.00000 12 -21.2562 2.00000 13 -21.2518 2.00000 14 -21.0923 2.00000 15 -21.0465 2.00000 16 -20.7966 2.00000 17 -20.7820 2.00000 18 -20.6088 2.00000 19 -20.5092 2.00000 20 -20.4712 2.00000 21 -20.3892 2.00000 22 -20.1558 2.00000 23 -14.8828 2.00000 24 -12.1922 2.00000 25 -12.1546 2.00000 26 -11.5398 2.00000 27 -11.4806 2.00000 28 -10.8863 2.00000 29 -10.7996 2.00000 30 -10.4344 2.00000 31 -10.4197 2.00000 32 -10.4033 2.00000 33 -10.3866 2.00000 34 -10.3154 2.00000 35 -10.2382 2.00000 36 -10.2279 2.00000 37 -10.2152 2.00000 38 -10.1705 2.00000 39 -10.1568 2.00000 40 -10.1170 2.00000 41 -10.0784 2.00000 42 -9.7634 2.00000 43 -9.7450 2.00000 44 -9.6962 2.00000 45 -9.6381 2.00000 46 -9.4273 2.00000 47 -9.3816 2.00000 48 -9.3610 2.00000 49 -9.1536 2.00000 50 -8.8779 2.00000 51 -8.8585 2.00000 52 -8.8063 2.00000 53 -8.7302 2.00000 54 -8.3541 2.00000 55 -8.3400 2.00000 56 -8.3237 2.00000 57 -8.2214 2.00000 58 -7.8539 2.00000 59 -7.8119 2.00000 60 -7.7247 2.00000 61 -7.6463 2.00000 62 -7.4353 2.00000 63 -7.2654 2.00000 64 -7.0511 2.00000 65 -6.9939 2.00000 66 -6.9422 2.00000 67 -6.9266 2.00000 68 -6.9217 2.00000 69 -6.9086 2.00000 70 -6.8667 2.00000 71 -6.8071 2.00000 72 -6.7005 2.00000 73 -6.6451 2.00000 74 -6.5415 2.00000 75 -6.3801 2.00000 76 -6.3291 2.00000 77 -6.2677 2.00000 78 -6.2363 2.00000 79 -6.1881 2.00000 80 -6.1075 2.00000 81 -5.9914 2.00000 82 -5.9162 2.00000 83 -5.8132 2.00000 84 -5.6126 2.00000 85 -5.5704 2.00000 86 -5.5258 2.00000 87 -5.5048 2.00000 88 -5.4874 2.00000 89 -5.4646 2.00000 90 -5.4585 2.00000 91 -5.4462 2.00000 92 -5.3552 2.00000 93 -5.2307 2.00000 94 -5.1853 2.00000 95 -5.1369 2.00000 96 -5.0828 2.00000 97 -4.9716 2.00000 98 -4.9366 2.00000 99 -4.8695 2.00000 100 -4.8663 2.00000 101 -4.7867 2.00000 102 -4.7427 2.00000 103 -4.6872 2.00000 104 -4.6813 2.00000 105 -4.6359 2.00000 106 -4.5936 2.00000 107 -4.5700 2.00000 108 -4.5395 2.00000 109 -4.4889 2.00000 110 -4.4215 2.00000 111 -4.4094 2.00000 112 -4.3287 2.00000 113 -4.2962 2.00000 114 -4.2396 2.00000 115 -4.1281 2.00000 116 -4.1157 2.00000 117 -4.0837 2.00000 118 -4.0038 2.00000 119 -3.9274 2.00000 120 -3.9049 2.00000 121 -3.7649 2.00000 122 -3.7401 2.00000 123 -3.6977 2.00000 124 -3.6806 2.00000 125 -3.6154 2.00000 126 -3.5287 2.00000 127 -3.5168 2.00000 128 -3.5050 2.00000 129 -3.4908 2.00000 130 -3.4881 2.00000 131 -3.3995 2.00000 132 -3.3793 2.00000 133 -3.2957 2.00000 134 -3.2133 2.00000 135 -3.2014 2.00000 136 -3.0470 2.00000 137 -3.0305 2.00000 138 -3.0084 2.00000 139 -2.8942 2.00000 140 -2.8104 2.00000 141 -2.7623 2.00000 142 -2.7469 2.00000 143 -2.6872 2.00000 144 -2.6415 2.00000 145 -2.3373 2.00000 146 -2.2917 2.00000 147 -2.2791 2.00000 148 -2.2145 2.00000 149 -2.1264 2.00000 150 -2.0882 2.00000 151 -2.0674 2.00000 152 -2.0573 2.00000 153 -2.0439 2.00000 154 -2.0306 2.00000 155 -1.7930 2.00000 156 -1.7527 2.00000 157 -1.7081 2.00000 158 -1.6530 2.00001 159 -1.6125 2.00003 160 -1.3319 2.02185 161 -1.3183 2.02653 162 -1.0002 1.39443 163 -0.9746 1.18904 164 -0.8976 0.55730 165 0.2796 -0.00000 166 0.3352 -0.00000 167 0.8852 -0.00000 168 0.8943 -0.00000 169 0.9118 -0.00000 170 0.9269 -0.00000 171 0.9734 -0.00000 172 0.9947 -0.00000 173 1.0204 -0.00000 174 1.0362 -0.00000 175 1.0418 -0.00000 176 1.0720 -0.00000 177 1.0861 -0.00000 178 1.1510 -0.00000 179 1.4199 -0.00000 180 1.4615 -0.00000 181 1.5996 -0.00000 182 1.6351 -0.00000 183 1.6837 -0.00000 184 1.7586 -0.00000 185 1.7869 -0.00000 186 1.8236 -0.00000 187 1.8612 -0.00000 188 1.9348 -0.00000 189 2.0140 -0.00000 190 2.0404 -0.00000 191 2.2804 -0.00000 192 2.3951 -0.00000 193 2.4303 -0.00000 194 2.4384 -0.00000 195 2.4968 -0.00000 196 2.5044 -0.00000 197 2.5591 -0.00000 198 2.6521 -0.00000 199 2.8078 -0.00000 200 2.8821 -0.00000 201 2.9822 -0.00000 202 3.0124 -0.00000 203 3.0796 -0.00000 204 3.1032 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.6422 2.00000 2 -24.1427 2.00000 3 -23.9732 2.00000 4 -23.2472 2.00000 5 -23.0143 2.00000 6 -22.2151 2.00000 7 -21.6207 2.00000 8 -21.6156 2.00000 9 -21.6127 2.00000 10 -21.6105 2.00000 11 -21.5081 2.00000 12 -21.4817 2.00000 13 -20.9257 2.00000 14 -20.9232 2.00000 15 -20.9162 2.00000 16 -20.9114 2.00000 17 -20.6748 2.00000 18 -20.6489 2.00000 19 -20.5963 2.00000 20 -20.4845 2.00000 21 -20.3931 2.00000 22 -20.1558 2.00000 23 -14.8818 2.00000 24 -11.6820 2.00000 25 -11.6749 2.00000 26 -11.6507 2.00000 27 -11.6356 2.00000 28 -11.0995 2.00000 29 -11.0932 2.00000 30 -11.0603 2.00000 31 -11.0374 2.00000 32 -10.5556 2.00000 33 -10.5241 2.00000 34 -10.4738 2.00000 35 -10.4483 2.00000 36 -10.0347 2.00000 37 -9.9877 2.00000 38 -9.9323 2.00000 39 -9.9247 2.00000 40 -9.9236 2.00000 41 -9.9047 2.00000 42 -9.8961 2.00000 43 -9.8628 2.00000 44 -9.5366 2.00000 45 -9.5179 2.00000 46 -9.4937 2.00000 47 -9.4867 2.00000 48 -9.4365 2.00000 49 -9.3740 2.00000 50 -9.2523 2.00000 51 -9.1802 2.00000 52 -8.4059 2.00000 53 -8.3116 2.00000 54 -8.2961 2.00000 55 -8.2915 2.00000 56 -8.2858 2.00000 57 -8.2404 2.00000 58 -8.1879 2.00000 59 -7.9562 2.00000 60 -7.4038 2.00000 61 -7.2058 2.00000 62 -7.1107 2.00000 63 -7.0666 2.00000 64 -7.0118 2.00000 65 -6.9444 2.00000 66 -6.9241 2.00000 67 -6.8855 2.00000 68 -6.8245 2.00000 69 -6.7989 2.00000 70 -6.6276 2.00000 71 -6.5766 2.00000 72 -6.5313 2.00000 73 -6.4931 2.00000 74 -6.4200 2.00000 75 -6.2656 2.00000 76 -6.1379 2.00000 77 -6.0913 2.00000 78 -6.0686 2.00000 79 -5.9646 2.00000 80 -5.8759 2.00000 81 -5.8143 2.00000 82 -5.6312 2.00000 83 -5.6223 2.00000 84 -5.5826 2.00000 85 -5.5811 2.00000 86 -5.4445 2.00000 87 -5.3892 2.00000 88 -5.3473 2.00000 89 -5.3053 2.00000 90 -5.2607 2.00000 91 -5.2512 2.00000 92 -5.2035 2.00000 93 -5.1972 2.00000 94 -5.1777 2.00000 95 -5.1553 2.00000 96 -5.1462 2.00000 97 -5.0797 2.00000 98 -5.0147 2.00000 99 -4.9137 2.00000 100 -4.8761 2.00000 101 -4.8512 2.00000 102 -4.8244 2.00000 103 -4.6438 2.00000 104 -4.5637 2.00000 105 -4.5098 2.00000 106 -4.4490 2.00000 107 -4.4139 2.00000 108 -4.4073 2.00000 109 -4.4030 2.00000 110 -4.3987 2.00000 111 -4.3216 2.00000 112 -4.3050 2.00000 113 -4.2497 2.00000 114 -4.2266 2.00000 115 -4.1804 2.00000 116 -4.1417 2.00000 117 -4.1192 2.00000 118 -4.1114 2.00000 119 -4.1015 2.00000 120 -4.0709 2.00000 121 -4.0505 2.00000 122 -4.0285 2.00000 123 -4.0190 2.00000 124 -3.9324 2.00000 125 -3.9148 2.00000 126 -3.8529 2.00000 127 -3.8356 2.00000 128 -3.8188 2.00000 129 -3.7569 2.00000 130 -3.7400 2.00000 131 -3.6424 2.00000 132 -3.6185 2.00000 133 -3.5494 2.00000 134 -3.4632 2.00000 135 -3.4215 2.00000 136 -3.3148 2.00000 137 -3.2414 2.00000 138 -3.1983 2.00000 139 -3.1456 2.00000 140 -3.0208 2.00000 141 -3.0029 2.00000 142 -2.9780 2.00000 143 -2.9440 2.00000 144 -2.9395 2.00000 145 -2.5617 2.00000 146 -2.5256 2.00000 147 -2.5084 2.00000 148 -2.4953 2.00000 149 -2.4568 2.00000 150 -2.4373 2.00000 151 -2.3584 2.00000 152 -2.3478 2.00000 153 -2.0740 2.00000 154 -2.0371 2.00000 155 -2.0100 2.00000 156 -1.9963 2.00000 157 -1.9032 2.00000 158 -1.8866 2.00000 159 -1.8671 2.00000 160 -1.7925 2.00000 161 -1.7459 2.00000 162 -1.7049 2.00000 163 -1.6205 2.00002 164 -0.9776 1.21412 165 1.0541 -0.00000 166 1.0642 -0.00000 167 1.0739 -0.00000 168 1.0840 -0.00000 169 1.1737 -0.00000 170 1.1918 -0.00000 171 1.2063 -0.00000 172 1.2077 -0.00000 173 1.2434 -0.00000 174 1.2797 -0.00000 175 1.3154 -0.00000 176 1.3273 -0.00000 177 1.6524 -0.00000 178 1.6850 -0.00000 179 1.7087 -0.00000 180 1.7229 -0.00000 181 2.0563 -0.00000 182 2.0648 -0.00000 183 2.1035 -0.00000 184 2.1108 -0.00000 185 2.5684 -0.00000 186 2.5903 -0.00000 187 2.6087 -0.00000 188 2.6449 -0.00000 189 2.6834 -0.00000 190 2.7165 -0.00000 191 2.8277 -0.00000 192 2.9159 -0.00000 193 3.0519 -0.00000 194 3.0701 -0.00000 195 3.0938 -0.00000 196 3.0977 -0.00000 197 3.2292 -0.00000 198 3.2516 -0.00000 199 3.2678 -0.00000 200 3.3126 -0.00000 201 3.6500 -0.00000 202 3.6918 -0.00000 203 3.7214 -0.00000 204 3.7434 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.203 26.796 0.002 0.001 0.000 0.003 0.002 0.000 26.796 37.397 0.002 0.002 0.000 0.004 0.003 0.000 0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000 0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000 0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013 0.003 0.004 8.013 -0.001 -0.000 14.953 -0.001 -0.000 0.002 0.003 -0.001 8.013 -0.000 -0.001 14.953 -0.000 0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.953 total augmentation occupancy for first ion, spin component: 1 5.534 -2.065 -0.005 0.023 -0.008 0.005 -0.006 0.003 -2.065 0.884 -0.014 -0.029 0.005 0.001 0.006 -0.002 -0.005 -0.014 2.990 0.006 0.003 -0.669 0.003 -0.001 0.023 -0.029 0.006 2.896 0.005 0.003 -0.649 -0.002 -0.008 0.005 0.003 0.005 2.861 -0.001 -0.001 -0.635 0.005 0.001 -0.669 0.003 -0.001 0.158 -0.002 0.000 -0.006 0.006 0.003 -0.649 -0.001 -0.002 0.153 0.000 0.003 -0.002 -0.001 -0.002 -0.635 0.000 0.000 0.149 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 30396.53670-36127.50628 29916.76852 30.42072 108.25508 0.53278 Hartree 34795.57924-29754.02022 33834.10980 -2.74164 95.95239 12.51588 E(xc) -1328.34159 -1329.92082 -1327.69810 0.25956 -0.11683 -0.24931 Local -69449.48986 61615.50806-67972.49372 -27.46017 -208.07930 -20.59871 n-local 888.90813 907.16960 907.58503 -1.29072 0.98412 4.17188 augment -22.41571 -20.68768 -23.97563 -0.00357 -0.10737 0.80962 Kinetic 4566.85359 4547.40489 4504.53021 0.09032 3.14862 1.85674 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.8128522 -17.4957885 -16.6172245 -0.7254893 0.0367134 -0.9611143 in kB -5.9514964 -13.3275428 -12.6582903 -0.5526467 0.0279667 -0.7321357 external PRESSURE = -10.6457765 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.414E+00 0.146E+03 0.318E+01 0.372E+00 -.147E+03 -.363E+01 0.455E-01 0.579E+00 0.450E+00 -.673E-05 -.367E-03 -.274E-04 -.162E+00 0.895E+02 -.248E+01 0.104E+00 -.897E+02 0.216E+01 0.617E-01 0.179E+00 0.321E+00 -.104E-04 0.678E-04 -.394E-04 -.262E+00 0.148E+03 -.165E+01 0.224E+00 -.148E+03 0.219E+01 0.401E-01 0.420E+00 -.547E+00 0.238E-05 -.354E-03 0.566E-04 0.262E+00 0.936E+02 -.437E+00 -.292E+00 -.933E+02 0.370E+00 0.339E-01 -.357E+00 0.804E-01 0.841E-05 0.339E-04 0.764E-04 0.921E+01 -.321E+02 0.683E+02 -.793E+01 0.330E+02 -.688E+02 -.128E+01 -.866E+00 0.523E+00 -.880E-04 0.957E-03 0.160E-03 0.141E+02 -.330E+02 -.298E+02 -.141E+02 0.319E+02 0.314E+02 0.859E-01 0.112E+01 -.154E+01 0.212E-04 0.633E-03 0.263E-03 0.494E+00 0.337E+02 0.168E+01 -.373E+00 -.328E+02 -.252E+01 -.854E-01 -.894E+00 0.836E+00 -.376E-04 0.244E-03 0.769E-04 -.291E+01 0.214E+03 0.515E+02 0.291E+01 -.213E+03 -.529E+02 0.187E-03 -.105E+01 0.146E+01 0.340E-05 -.248E-03 -.221E-03 0.175E+01 0.352E+02 0.156E+01 -.173E+01 -.342E+02 -.599E+00 -.467E-02 -.968E+00 -.956E+00 0.137E-04 0.342E-03 0.146E-03 -.282E+01 0.216E+03 -.502E+02 0.283E+01 -.215E+03 0.516E+02 -.961E-02 -.128E+01 -.142E+01 0.556E-05 -.419E-03 -.112E-03 0.103E+02 -.395E+03 0.197E+02 -.626E+01 0.395E+03 -.181E+02 -.465E+01 0.133E+00 -.140E+01 0.135E-02 0.328E-02 0.257E-02 -.484E+00 0.147E+03 0.226E+01 0.444E+00 -.147E+03 -.263E+01 0.401E-01 0.149E+00 0.380E+00 -.114E-04 -.226E-03 -.829E-04 -.756E+00 0.920E+02 0.135E+01 0.651E+00 -.915E+02 -.130E+01 0.111E+00 -.479E+00 -.550E-01 -.220E-04 -.221E-04 -.250E-04 -.272E+00 0.144E+03 -.449E+01 0.244E+00 -.144E+03 0.466E+01 0.312E-01 0.511E+00 -.174E+00 0.766E-06 -.242E-03 0.481E-04 0.529E-01 0.847E+02 0.198E+01 -.744E-01 -.851E+02 -.150E+01 0.267E-01 0.392E+00 -.477E+00 0.365E-05 -.502E-05 0.305E-05 -.187E+01 -.322E+02 0.373E+02 0.184E+01 0.313E+02 -.381E+02 0.506E-01 0.898E+00 0.816E+00 -.151E-03 0.616E-04 -.259E-03 0.554E+01 -.530E+01 -.323E+02 -.541E+01 0.742E+01 0.335E+02 -.123E+00 -.181E+01 -.127E+01 0.899E-04 0.880E-03 -.590E-03 0.919E+00 0.341E+02 0.364E+00 -.752E+00 -.332E+02 -.923E+00 -.162E+00 -.966E+00 0.587E+00 -.387E-04 0.496E-03 -.712E-04 -.289E+01 0.217E+03 0.509E+02 0.290E+01 -.216E+03 -.524E+02 -.147E-01 -.135E+01 0.148E+01 -.300E-05 -.409E-03 0.121E-03 0.124E+01 0.283E+02 -.592E+01 -.127E+01 -.278E+02 0.605E+01 0.281E-01 -.488E+00 -.111E+00 0.168E-04 0.429E-03 -.190E-03 -.293E+01 0.215E+03 -.525E+02 0.293E+01 -.214E+03 0.541E+02 -.355E-03 -.106E+01 -.160E+01 0.416E-05 -.276E-03 0.187E-03 -.321E-01 0.147E+03 0.321E+01 0.329E-01 -.147E+03 -.367E+01 -.450E-03 0.553E+00 0.461E+00 0.560E-05 -.361E-03 -.303E-04 0.261E+00 0.910E+02 -.214E+01 -.186E+00 -.912E+02 0.185E+01 -.776E-01 0.229E+00 0.304E+00 0.100E-04 0.807E-04 -.392E-04 -.274E+00 0.147E+03 -.183E+01 0.253E+00 -.147E+03 0.232E+01 0.224E-01 0.459E+00 -.488E+00 -.221E-05 -.353E-03 0.533E-04 -.281E+00 0.934E+02 0.523E+00 0.304E+00 -.929E+02 -.456E+00 -.251E-01 -.503E+00 -.578E-01 -.902E-05 0.384E-04 0.841E-04 -.745E+01 0.158E+02 0.626E+02 0.738E+01 -.139E+02 -.632E+02 0.109E+00 -.208E+01 0.490E+00 0.168E-03 0.521E-03 -.185E-03 -.104E+02 -.415E+02 -.343E+02 0.995E+01 0.406E+02 0.357E+02 0.408E+00 0.967E+00 -.141E+01 -.490E-04 0.959E-03 0.223E-03 -.286E+00 0.364E+02 0.127E+01 0.208E+00 -.354E+02 -.231E+01 0.601E-01 -.109E+01 0.104E+01 0.295E-04 0.252E-03 0.844E-04 -.275E+01 0.215E+03 0.513E+02 0.274E+01 -.214E+03 -.528E+02 0.184E-01 -.110E+01 0.145E+01 0.175E-04 -.213E-03 -.246E-03 -.107E+01 0.304E+02 -.190E+01 0.121E+01 -.299E+02 0.258E+01 -.138E+00 -.575E+00 -.711E+00 -.142E-04 0.391E-03 0.128E-03 -.270E+01 0.215E+03 -.503E+02 0.271E+01 -.214E+03 0.518E+02 -.913E-02 -.123E+01 -.143E+01 0.883E-05 -.364E-03 -.656E-04 -.581E-01 0.147E+03 0.225E+01 0.448E-01 -.147E+03 -.261E+01 0.148E-01 0.211E+00 0.366E+00 0.113E-04 -.225E-03 -.883E-04 0.635E+00 0.918E+02 0.143E+01 -.548E+00 -.914E+02 -.137E+01 -.911E-01 -.368E+00 -.722E-01 0.189E-04 -.214E-04 -.201E-04 -.188E+00 0.145E+03 -.385E+01 0.174E+00 -.146E+03 0.413E+01 0.142E-01 0.383E+00 -.276E+00 -.649E-06 -.234E-03 0.520E-04 0.576E-01 0.871E+02 0.211E+01 0.348E-03 -.875E+02 -.162E+01 -.613E-01 0.310E+00 -.474E+00 -.112E-05 0.294E-04 -.709E-05 0.759E+01 -.259E+02 0.374E+02 -.788E+01 0.250E+02 -.381E+02 0.267E+00 0.956E+00 0.663E+00 0.726E-04 0.267E-03 -.233E-03 -.672E+01 0.380E+01 -.504E+02 0.671E+01 -.310E+01 0.520E+02 0.464E-02 -.536E+00 -.163E+01 -.756E-04 0.235E-03 -.103E-03 -.278E+00 0.382E+02 -.118E+01 0.209E+00 -.373E+02 0.660E+00 0.637E-01 -.761E+00 0.502E+00 0.396E-04 0.490E-03 -.897E-04 -.287E+01 0.217E+03 0.509E+02 0.288E+01 -.216E+03 -.523E+02 -.652E-02 -.135E+01 0.148E+01 0.209E-04 -.352E-03 0.760E-04 -.153E+01 0.329E+02 -.305E+01 0.147E+01 -.323E+02 0.327E+01 0.574E-01 -.571E+00 -.227E+00 -.128E-04 0.422E-03 -.143E-03 -.289E+01 0.216E+03 -.523E+02 0.289E+01 -.215E+03 0.539E+02 -.296E-02 -.111E+01 -.153E+01 0.559E-05 -.241E-03 0.213E-03 0.552E+01 -.375E+03 -.318E+02 -.906E+01 0.377E+03 0.294E+02 0.351E+01 -.267E+01 0.249E+01 -.211E-02 0.355E-02 -.238E-02 0.165E+02 -.159E+03 -.473E+01 -.211E+02 0.158E+03 0.254E+02 0.447E+01 -.205E+00 -.205E+02 0.729E-03 0.329E-02 0.218E-03 0.416E+01 -.439E+03 0.251E+01 0.182E+02 0.460E+03 0.404E+01 -.223E+02 -.210E+02 -.654E+01 0.411E-04 0.849E-03 0.752E-03 0.258E+02 0.632E+03 0.500E+02 -.495E+02 -.653E+03 -.565E+02 0.236E+02 0.213E+02 0.653E+01 0.147E-03 -.442E-04 -.345E-03 0.262E+02 0.632E+03 -.497E+02 -.501E+02 -.653E+03 0.562E+02 0.239E+02 0.211E+02 -.654E+01 0.684E-04 -.828E-03 -.162E-03 -.653E+01 -.431E+03 0.980E+01 0.282E+02 0.453E+03 -.162E+02 -.216E+02 -.221E+02 0.640E+01 -.175E-03 0.107E-02 0.208E-04 0.133E+02 -.396E+03 -.139E+03 -.120E+02 0.411E+03 0.162E+03 -.126E+01 -.154E+02 -.219E+02 0.628E-03 0.286E-02 -.129E-02 0.264E+02 0.630E+03 0.508E+02 -.503E+02 -.651E+03 -.572E+02 0.239E+02 0.209E+02 0.639E+01 0.124E-03 -.728E-03 0.243E-03 0.261E+02 0.623E+03 -.504E+02 -.499E+02 -.643E+03 0.561E+02 0.238E+02 0.202E+02 -.569E+01 0.817E-04 -.328E-04 0.270E-03 0.312E+02 -.285E+03 0.236E+02 -.524E+02 0.282E+03 0.205E+01 0.212E+02 0.306E+01 -.257E+02 -.164E-03 0.240E-02 0.471E-04 -.498E+02 -.443E+03 -.206E+01 0.721E+02 0.464E+03 0.714E+01 -.223E+02 -.211E+02 -.507E+01 -.189E-03 0.118E-02 0.889E-03 0.260E+02 0.630E+03 0.499E+02 -.496E+02 -.651E+03 -.563E+02 0.237E+02 0.212E+02 0.641E+01 0.902E-04 -.395E-04 -.336E-03 0.261E+02 0.629E+03 -.495E+02 -.499E+02 -.650E+03 0.560E+02 0.238E+02 0.209E+02 -.648E+01 0.113E-03 -.789E-03 -.176E-03 -.394E+02 -.454E+03 0.850E+01 0.608E+02 0.476E+03 -.156E+02 -.213E+02 -.224E+02 0.706E+01 -.556E-03 0.684E-03 0.136E-03 -.130E+02 -.217E+03 -.258E+02 0.129E+02 0.216E+03 0.830E+01 0.723E-01 0.105E+01 0.176E+02 -.786E-03 0.357E-02 -.984E-03 0.262E+02 0.630E+03 0.510E+02 -.501E+02 -.651E+03 -.574E+02 0.239E+02 0.209E+02 0.638E+01 0.535E-04 -.751E-03 0.249E-03 0.262E+02 0.626E+03 -.507E+02 -.500E+02 -.647E+03 0.566E+02 0.238E+02 0.206E+02 -.590E+01 0.873E-04 -.884E-05 0.262E-03 0.408E+02 -.883E+02 0.315E+02 -.460E+02 0.894E+02 -.360E+02 0.516E+01 -.111E+01 0.447E+01 0.598E-04 0.179E-03 0.167E-03 -.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.809E+00 -.468E+01 0.600E-04 -.249E-04 0.235E-04 -.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.869E+00 0.471E+01 0.197E-04 -.160E-03 -.116E-04 0.397E+02 -.855E+02 -.278E+02 -.447E+02 0.866E+02 0.321E+02 0.496E+01 -.104E+01 -.433E+01 -.304E-03 0.235E-03 0.333E-03 0.925E+01 -.102E+03 0.192E+02 -.922E+01 0.107E+03 -.262E+02 0.101E+00 -.449E+01 0.623E+01 0.214E-03 0.723E-03 -.385E-03 -.416E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.890E+00 -.470E+01 0.240E-04 -.154E-03 0.375E-04 -.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.921E+00 0.463E+01 0.126E-04 -.239E-04 0.112E-04 -.250E+02 -.124E+03 0.244E+02 0.297E+02 0.130E+03 -.247E+02 -.470E+01 -.632E+01 0.318E+00 0.134E-03 0.567E-03 0.106E-03 0.379E+02 -.844E+02 0.311E+02 -.431E+02 0.854E+02 -.355E+02 0.520E+01 -.975E+00 0.439E+01 0.142E-03 0.208E-03 0.241E-03 -.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.831E+00 -.470E+01 0.846E-04 -.321E-04 0.391E-04 -.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.359E+02 -.530E+01 0.885E+00 0.470E+01 0.811E-04 -.162E-03 -.686E-04 0.329E+02 -.851E+02 -.323E+02 -.378E+02 0.861E+02 0.367E+02 0.488E+01 -.976E+00 -.445E+01 -.494E-03 0.213E-03 0.461E-03 -.417E+02 0.111E+03 -.311E+02 0.470E+02 -.112E+03 0.358E+02 -.531E+01 0.860E+00 -.471E+01 0.615E-04 -.160E-03 0.608E-04 -.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.350E+02 -.528E+01 0.861E+00 0.466E+01 0.425E-04 -.241E-04 -.210E-04 -.141E+01 -.524E+02 0.104E+02 0.168E+01 0.441E+02 -.115E+02 -.318E+00 0.753E+01 0.111E+01 -.770E-06 -.102E-02 -.156E-04 0.259E+02 -.594E+03 -.562E+02 -.310E+02 0.608E+03 0.562E+02 0.511E+01 -.138E+02 -.978E-01 -.136E-03 0.944E-03 0.517E-03 -.203E+03 -.823E+03 -.580E+02 0.248E+03 0.837E+03 0.506E+02 -.449E+02 -.146E+02 0.733E+01 -.166E-02 0.258E-02 -.219E-02 0.122E+03 -.864E+03 0.337E+03 -.141E+03 0.881E+03 -.374E+03 0.186E+02 -.169E+02 0.369E+02 0.948E-03 0.159E-02 0.262E-02 0.458E+02 -.805E+03 -.325E+03 -.577E+02 0.819E+03 0.369E+03 0.119E+02 -.146E+02 -.434E+02 -.139E-02 0.228E-02 -.362E-02 0.184E+03 -.763E+03 -.326E+02 -.205E+03 0.773E+03 0.397E+02 0.214E+02 -.108E+02 -.716E+01 0.211E-02 0.367E-02 0.158E-02 0.143E+02 -.830E+03 -.287E+02 -.167E+02 0.879E+03 0.358E+02 0.237E+01 -.476E+02 -.703E+01 -.487E-04 -.325E-02 -.219E-03 -.238E+03 -.694E+03 0.235E+03 0.272E+03 0.696E+03 -.249E+03 -.335E+02 -.211E+01 0.142E+02 -.603E-03 0.361E-02 0.452E-02 ----------------------------------------------------------------------------------------------- -.797E+02 0.689E+02 0.409E+02 0.171E-12 0.000E+00 -.284E-13 0.797E+02 -.689E+02 -.408E+02 -.107E-02 0.342E-01 0.336E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51010 7.80119 0.67668 0.003104 0.000589 0.005966 6.51517 9.75957 4.81528 0.003346 -0.003188 -0.004166 0.76251 7.79262 2.08575 0.001762 -0.000570 -0.003452 0.76329 9.71652 3.44198 0.003016 -0.003334 0.012411 6.59205 13.75231 4.76517 -0.002811 0.027366 0.040382 0.78974 13.61909 3.30196 0.055150 0.037255 0.040435 6.49106 11.62902 0.72255 0.035087 -0.015212 -0.002210 6.48244 5.82657 4.79276 0.000449 -0.002295 -0.003612 0.76088 11.61755 2.08304 0.011769 -0.011236 0.006070 0.73306 5.80626 3.39859 0.000931 -0.001481 0.004008 2.69883 16.69003 5.60641 -0.586362 0.234878 0.107739 6.51512 7.80810 6.12392 0.000198 -0.003893 0.009545 6.50863 9.74508 10.17632 0.005831 -0.016543 -0.008628 0.76496 7.84281 7.52933 0.002506 -0.003523 -0.006334 0.77081 9.83376 8.81283 0.005034 0.014090 0.000554 6.53174 13.61403 10.30588 0.021502 0.037128 0.002366 0.79639 13.75272 8.89540 0.002771 0.317518 -0.102305 6.52298 11.76427 6.06766 0.004335 -0.024851 0.027149 6.48267 5.80824 10.21473 0.001568 -0.000866 -0.003119 0.77626 11.81424 7.47856 0.002786 0.046461 0.015322 0.73678 5.83900 8.83115 0.001571 -0.002281 0.005541 2.67925 7.80144 0.67797 0.000104 0.002333 0.007217 2.68376 9.74502 4.80437 -0.003313 0.051639 0.007632 4.59520 7.80770 2.08550 0.000694 -0.011674 -0.004091 4.60377 9.73075 3.44676 -0.001851 -0.011561 0.008034 2.68835 13.70914 4.72611 0.038823 -0.090832 -0.083426 4.65158 13.73235 3.38515 -0.004267 0.001438 -0.011663 2.71484 11.62470 0.74890 -0.018098 -0.015373 -0.001609 2.64754 5.81701 4.79151 0.001971 0.003313 -0.007818 4.61685 11.68613 2.16679 -0.002150 -0.036757 -0.028754 4.56556 5.82048 3.40139 0.001775 -0.004198 0.002453 2.67510 7.79769 6.12089 0.001311 0.015242 0.006142 2.69256 9.74915 10.18443 -0.004899 -0.003812 -0.007931 4.59401 7.82021 7.51612 -0.000342 -0.000561 -0.000684 4.59992 9.79964 8.80026 -0.003616 -0.006077 0.012913 2.71500 13.60383 10.33411 -0.016015 0.024336 -0.005361 4.60649 13.71178 8.87621 -0.004344 0.170193 -0.088366 2.69541 11.74081 6.07363 -0.006208 0.099888 -0.014049 2.65291 5.80828 10.21620 0.003546 -0.002804 -0.002319 4.61044 11.77785 7.48584 -0.009657 -0.011241 -0.008411 4.56719 5.82627 8.82789 0.001197 -0.002830 0.001747 4.53370 16.78705 8.05509 -0.045150 -0.071840 0.138000 2.56480 15.01495 5.66715 -0.154623 -0.499156 0.154751 0.86718 14.92931 2.25886 0.013426 -0.007962 0.010911 2.56597 4.51022 5.85512 -0.001119 0.009982 -0.002751 0.64795 4.49561 2.33982 -0.000849 0.002177 0.004822 2.78675 14.93073 0.50606 0.023558 -0.019956 -0.004559 0.83685 15.31114 8.46096 -0.011914 -0.716685 0.720640 2.56607 4.50389 0.44504 -0.002234 0.004147 -0.005446 0.65131 4.55939 7.73561 -0.003127 0.004895 0.007205 6.69609 14.96897 5.85418 0.012168 -0.123478 -0.027856 4.72560 14.98010 2.27334 0.037596 -0.010755 0.008529 6.39561 4.52312 5.86009 -0.002354 0.000169 -0.004849 4.48326 4.51202 2.33961 -0.002576 0.002652 0.003571 6.60205 14.94697 0.47320 0.023491 -0.025224 -0.016252 4.56879 15.11769 8.05385 -0.023584 0.029093 0.077887 6.39772 4.50378 0.44324 -0.002476 0.002872 -0.005288 4.48093 4.53990 7.74048 -0.001903 0.002426 0.006483 0.10094 15.05355 1.61533 -0.033075 0.011422 -0.031054 7.15521 4.44106 6.51276 0.006162 -0.001874 0.003261 1.40659 4.40587 1.68854 0.005536 -0.003277 -0.003864 2.01917 15.04786 1.15894 -0.000347 0.006221 0.000879 0.82594 15.85812 7.64383 0.128427 0.394221 -0.672964 7.15625 4.41087 1.09442 0.006179 -0.003043 0.002975 1.41423 4.46094 7.08882 0.005948 -0.002842 -0.004095 7.29864 15.74713 5.78672 0.054220 0.126289 -0.013364 3.94898 15.08517 1.63682 -0.031348 0.015007 0.000703 3.32445 4.42553 6.50822 0.007419 -0.002006 0.003319 5.24155 4.41978 1.68810 0.005229 -0.001536 -0.002949 5.84940 15.05494 1.14377 -0.046588 0.028533 0.027917 3.32465 4.41515 1.09663 0.005734 -0.002632 0.004052 5.24214 4.45009 7.09040 0.006740 -0.005014 -0.004267 3.38282 19.06218 7.02969 -0.052180 -0.791809 0.002053 3.40964 17.43909 6.98682 0.030703 0.000672 -0.100217 6.04915 17.23473 7.81226 -0.212673 0.019706 -0.031810 2.01676 17.27138 4.25199 0.201829 0.077645 0.154410 4.15489 17.22156 9.54697 0.083949 -0.066725 0.065949 1.06354 16.79219 6.36239 0.227633 -0.132923 -0.066055 3.34189 20.00857 7.16578 -0.009959 1.047240 0.081973 4.24141 16.66267 4.93789 0.203929 -0.093307 -0.407970 ----------------------------------------------------------------------------------- total drift: 0.018484 0.011361 0.057752 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9219929230 eV energy without entropy= -445.8429514519 energy(sigma->0) = -445.89564577 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.919 0.172 1.796 6 0.714 0.920 0.153 1.786 7 0.727 0.939 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.598 0.899 0.463 1.961 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.904 0.153 1.776 17 0.708 0.900 0.180 1.788 18 0.727 0.919 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.727 0.910 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.714 24 0.725 0.924 0.057 1.706 25 0.723 0.935 0.063 1.721 26 0.706 0.924 0.184 1.814 27 0.714 0.903 0.152 1.770 28 0.727 0.938 0.059 1.724 29 0.706 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.706 0.915 0.148 1.769 32 0.725 0.927 0.057 1.709 33 0.723 0.930 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.906 0.154 1.778 37 0.707 0.902 0.174 1.783 38 0.727 0.918 0.055 1.700 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.948 0.478 2.054 43 1.242 2.965 0.006 4.213 44 1.247 2.939 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.240 2.960 0.008 4.208 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 0.009 4.199 52 1.247 2.940 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.962 0.005 4.205 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.135 0.006 0.000 0.141 63 0.138 0.006 0.000 0.145 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 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 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.138 0.008 0.001 0.146 74 1.010 2.078 0.006 3.094 75 1.475 3.746 0.006 5.227 76 1.473 3.749 0.005 5.228 77 1.474 3.748 0.006 5.228 78 1.471 3.735 0.003 5.209 79 1.471 3.754 0.007 5.232 80 1.476 3.733 0.004 5.213 -------------------------------------------------- tot 61.82 110.36 5.04 177.21 total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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): 803.229 User time (sec): 801.429 System time (sec): 1.800 Elapsed time (sec): 803.329 Maximum memory used (kb): 1592276. Average memory used (kb): N/A Minor page faults: 179817 Major page faults: 0 Voluntary context switches: 8337