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 08:09:19 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.854 0.541 0.435- 51 1.65 27 2.35 6 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.351 0.657 0.519- 76 1.57 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.098 0.540 0.822- 48 1.65 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.361 0.593 0.519- 11 1.63 26 1.65 44 0.112 0.589 0.213- 59 1.01 6 1.69 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.360 0.589 0.046- 62 1.01 36 1.68 48 0.107 0.596 0.744- 63 0.92 17 1.65 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.516- 66 0.98 5 1.65 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.591 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.176 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.021 0.622 0.738- 48 0.92 64 0.932 0.173 0.102- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.939 0.621 0.519- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.432 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.728 0.641- 74 1.10 74 0.471 0.685 0.633- 73 1.10 42 1.69 11 1.69 75 0.808 0.672 0.721- 42 1.61 76 0.390 0.680 0.388- 11 1.57 77 0.562 0.681 0.875- 42 1.60 78 0.146 0.670 0.537- 11 1.62 79 0.423 0.793 0.667- 80 1.58 80 0.576 0.797 0.569- 79 1.58 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) 0.847776930 0.306651320 0.063444900 0.848078380 0.385022090 0.444648740 0.097587970 0.306681070 0.193246710 0.098023400 0.382891130 0.318112020 0.853616460 0.540707130 0.434794320 0.103351660 0.537088720 0.308554060 0.849177820 0.457857960 0.065199260 0.844091340 0.228816390 0.441982020 0.099009850 0.458108420 0.193078730 0.094142830 0.228196400 0.314287010 0.351179660 0.657038390 0.518827670 0.847575040 0.307301430 0.564163890 0.849102140 0.382997470 0.938934300 0.097644930 0.307357900 0.693100430 0.098874980 0.385276530 0.812042470 0.849850980 0.536559830 0.949329460 0.098102670 0.540489330 0.821990700 0.849697650 0.463872480 0.562960250 0.844091260 0.228080190 0.942816040 0.098739890 0.463945140 0.692932070 0.094064670 0.228833710 0.815072170 0.347507110 0.306601560 0.063458180 0.348430200 0.384762430 0.444330760 0.597682800 0.306525350 0.192982090 0.598464360 0.382746720 0.317734120 0.355424330 0.538903570 0.433301310 0.605270170 0.536952890 0.307231380 0.348572910 0.457771290 0.065576270 0.344305440 0.228723500 0.441956980 0.599442810 0.457878120 0.192410920 0.594222630 0.228019430 0.313969050 0.347771530 0.307166710 0.564236920 0.348379410 0.382959280 0.939075900 0.597697820 0.307363340 0.693265370 0.598789860 0.385160340 0.812626440 0.347473140 0.536474730 0.950174190 0.597111760 0.538886370 0.824233920 0.349167910 0.463215780 0.563655820 0.343953360 0.228049260 0.942867150 0.599588730 0.463526210 0.692587790 0.593999750 0.228842400 0.815182480 0.604033630 0.658183910 0.740746200 0.360798890 0.592784440 0.518632630 0.111627820 0.589496340 0.212829240 0.333226460 0.177608300 0.541635090 0.083134720 0.176558240 0.216070280 0.360445050 0.588577630 0.045935240 0.106622520 0.596130890 0.743842630 0.333072520 0.176421230 0.041114730 0.083292550 0.177851210 0.715002000 0.842544370 0.595706360 0.516485050 0.613985000 0.588560820 0.209813310 0.833263770 0.177777560 0.541867310 0.583334300 0.176343980 0.215862620 0.862005300 0.589057340 0.044306590 0.591479370 0.594009870 0.742864060 0.833351560 0.176463300 0.041108190 0.583214610 0.177893980 0.715046120 0.011768390 0.593090410 0.152635350 0.932546330 0.174513480 0.602068140 0.182106250 0.173056790 0.155881380 0.261083140 0.593154000 0.106224520 0.020690060 0.621504690 0.738118610 0.932180840 0.173128820 0.101501350 0.182621940 0.174509010 0.654893460 0.939193190 0.620806170 0.519065170 0.512467920 0.592786280 0.151171670 0.432395230 0.174342300 0.601893230 0.682191300 0.172935140 0.155526330 0.762028040 0.593036030 0.104778700 0.432112330 0.172971030 0.101278250 0.682531900 0.174604440 0.654893760 0.458490990 0.728067970 0.640851660 0.470760630 0.684735720 0.633148500 0.807728470 0.672053800 0.721105040 0.389537190 0.680302310 0.387511730 0.562041680 0.681006770 0.874789310 0.146171570 0.670443480 0.537379370 0.422956490 0.793083740 0.666931660 0.575969820 0.796574240 0.569068630 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) 0.84777693 0.30665132 0.06344490 0.84807838 0.38502209 0.44464874 0.09758797 0.30668107 0.19324671 0.09802340 0.38289113 0.31811202 0.85361646 0.54070713 0.43479432 0.10335166 0.53708872 0.30855406 0.84917782 0.45785796 0.06519926 0.84409134 0.22881639 0.44198202 0.09900985 0.45810842 0.19307873 0.09414283 0.22819640 0.31428701 0.35117966 0.65703839 0.51882767 0.84757504 0.30730143 0.56416389 0.84910214 0.38299747 0.93893430 0.09764493 0.30735790 0.69310043 0.09887498 0.38527653 0.81204247 0.84985098 0.53655983 0.94932946 0.09810267 0.54048933 0.82199070 0.84969765 0.46387248 0.56296025 0.84409126 0.22808019 0.94281604 0.09873989 0.46394514 0.69293207 0.09406467 0.22883371 0.81507217 0.34750711 0.30660156 0.06345818 0.34843020 0.38476243 0.44433076 0.59768280 0.30652535 0.19298209 0.59846436 0.38274672 0.31773412 0.35542433 0.53890357 0.43330131 0.60527017 0.53695289 0.30723138 0.34857291 0.45777129 0.06557627 0.34430544 0.22872350 0.44195698 0.59944281 0.45787812 0.19241092 0.59422263 0.22801943 0.31396905 0.34777153 0.30716671 0.56423692 0.34837941 0.38295928 0.93907590 0.59769782 0.30736334 0.69326537 0.59878986 0.38516034 0.81262644 0.34747314 0.53647473 0.95017419 0.59711176 0.53888637 0.82423392 0.34916791 0.46321578 0.56365582 0.34395336 0.22804926 0.94286715 0.59958873 0.46352621 0.69258779 0.59399975 0.22884240 0.81518248 0.60403363 0.65818391 0.74074620 0.36079889 0.59278444 0.51863263 0.11162782 0.58949634 0.21282924 0.33322646 0.17760830 0.54163509 0.08313472 0.17655824 0.21607028 0.36044505 0.58857763 0.04593524 0.10662252 0.59613089 0.74384263 0.33307252 0.17642123 0.04111473 0.08329255 0.17785121 0.71500200 0.84254437 0.59570636 0.51648505 0.61398500 0.58856082 0.20981331 0.83326377 0.17777756 0.54186731 0.58333430 0.17634398 0.21586262 0.86200530 0.58905734 0.04430659 0.59147937 0.59400987 0.74286406 0.83335156 0.17646330 0.04110819 0.58321461 0.17789398 0.71504612 0.01176839 0.59309041 0.15263535 0.93254633 0.17451348 0.60206814 0.18210625 0.17305679 0.15588138 0.26108314 0.59315400 0.10622452 0.02069006 0.62150469 0.73811861 0.93218084 0.17312882 0.10150135 0.18262194 0.17450901 0.65489346 0.93919319 0.62080617 0.51906517 0.51246792 0.59278628 0.15117167 0.43239523 0.17434230 0.60189323 0.68219130 0.17293514 0.15552633 0.76202804 0.59303603 0.10477870 0.43211233 0.17297103 0.10127825 0.68253190 0.17460444 0.65489376 0.45849099 0.72806797 0.64085166 0.47076063 0.68473572 0.63314850 0.80772847 0.67205380 0.72110504 0.38953719 0.68030231 0.38751173 0.56204168 0.68100677 0.87478931 0.14617157 0.67044348 0.53737937 0.42295649 0.79308374 0.66693166 0.57596982 0.79657424 0.56906863 position of ions in cartesian coordinates (Angst): 6.49659939 7.76631266 0.68756888 6.49890943 9.75114646 4.81877400 0.74782637 7.76706612 2.09426484 0.75116312 9.69717734 3.44746267 6.54134829 13.69405692 4.71197909 0.79199411 13.60241634 3.34388057 6.50733455 11.59580227 0.70658133 6.46835635 5.79504966 4.78987407 0.75872238 11.60214547 2.09244440 0.72142592 5.77934767 3.40601004 2.69112485 16.64028567 5.62267035 6.49505229 7.78277748 6.11399076 6.50675461 9.69987052 10.17547513 0.74826286 7.78420765 7.51130957 0.75768886 9.75759045 8.80031538 6.51249304 13.58902157 10.28813018 0.75177057 13.68854087 8.90812693 6.51131806 11.74812720 6.10094660 6.46835573 5.77640451 10.21754256 0.75665365 11.74996740 7.50948500 0.72082697 5.79548831 8.83314903 2.66298173 7.76505243 0.68771280 2.67005547 9.74457025 4.81532797 4.58010306 7.76312232 2.09139708 4.58609224 9.69351998 3.44336727 2.72365218 13.64837959 4.69579895 4.63824584 13.59897628 3.32954635 2.67114907 11.59360724 0.71066709 2.63844702 5.79269711 4.78960270 4.59359020 11.59631284 2.08520717 4.55358744 5.77486569 3.40256423 2.66500801 7.77936553 6.11478220 2.66966626 9.69890332 10.17700969 4.58021816 7.78434542 7.51309706 4.58858658 9.75464780 8.80664401 2.66272142 13.58686631 10.29728474 4.57572713 13.64794398 8.93243729 2.67570861 11.73149549 6.10848467 2.63574899 5.77562117 10.21809645 4.59470840 11.73935750 7.50575395 4.55187948 5.79570839 8.83434448 4.62877011 16.66929734 8.02765916 2.76483797 15.01297728 5.62055666 0.85541515 14.92970221 2.30648581 2.55354769 4.49814333 5.86984030 0.63706967 4.47154930 2.34160980 2.76212646 14.90643477 0.49781214 0.81705903 15.09773015 8.06121598 2.55236803 4.46807936 0.44557102 0.63827914 4.50429531 7.74866257 6.45650176 15.08697841 5.59728277 4.70502845 14.90600904 2.27380139 6.38538360 4.50243004 5.87235692 4.47014907 4.46612291 2.33935934 6.60563281 14.91858400 0.48016204 4.53256556 15.04401277 8.05061096 6.38605634 4.46914483 0.44550014 4.46923188 4.50537852 7.74914071 0.09018235 15.02072634 1.65414897 7.14619578 4.41976330 6.52476897 1.39549840 4.38287087 1.68932704 2.00070621 15.02233683 1.15118274 0.15855000 15.74035208 7.99918329 7.14339500 4.38469512 1.09999652 1.39945019 4.41965009 7.09725070 7.19713133 15.72266122 5.62524420 3.92709292 15.01302388 1.63828669 3.31348789 4.41542796 6.52287343 5.22770015 4.37978994 1.68547928 5.83949707 15.01934910 1.13551401 3.31132000 4.38069890 1.09757873 5.23031020 4.42206697 7.09725395 3.51346231 18.43919502 6.94507606 3.60748578 17.34175379 6.86159491 6.18970404 17.02056895 7.81480281 2.98506244 17.22947236 4.19956537 4.30698160 17.24731366 9.48031920 1.12012736 16.97978566 5.82371995 3.24115788 20.08579742 7.22771180 4.41371433 20.17419852 6.16714470 -------------------------------------------------------------------------------------------------------- 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 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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 2357 Maximum index for augmentation-charges 4212 (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) : 0.2091221E+04 (-0.1160807E+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 = 21727.33593742 -Hartree energ DENC = -35906.94847873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90985534 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00049386 eigenvalues EBANDS = -539.16420026 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2091.22096050 eV energy without entropy = 2091.22046665 energy(sigma->0) = 2091.22079588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2231916E+04 (-0.2144218E+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 = 21727.33593742 -Hartree energ DENC = -35906.94847873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90985534 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00659926 eigenvalues EBANDS = -2771.08632520 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.69505903 eV energy without entropy = -140.70165829 energy(sigma->0) = -140.69725878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3207703E+03 (-0.3173232E+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 = 21727.33593742 -Hartree energ DENC = -35906.94847873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90985534 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00077784 eigenvalues EBANDS = -3091.85084570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.46540096 eV energy without entropy = -461.46617879 energy(sigma->0) = -461.46566024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1322488E+02 (-0.1301547E+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 = 21727.33593742 -Hartree energ DENC = -35906.94847873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90985534 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.06845532 eigenvalues EBANDS = -3105.00649591 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.69028432 eV energy without entropy = -474.62182900 energy(sigma->0) = -474.66746588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.5276401E+00 (-0.5234490E+00) number of electron 325.9999806 magnetization augmentation part 12.1430249 magnetization Broyden mixing: rms(total) = 0.42782E+01 rms(broyden)= 0.42751E+01 rms(prec ) = 0.44568E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -35906.94847873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90985534 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.07135576 eigenvalues EBANDS = -3105.53123556 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.21792441 eV energy without entropy = -475.14656865 energy(sigma->0) = -475.19413916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2839143E+02 (-0.1777704E+02) number of electron 325.9999836 magnetization augmentation part 9.2066683 magnetization Broyden mixing: rms(total) = 0.27480E+01 rms(broyden)= 0.27448E+01 rms(prec ) = 0.27938E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 0.9165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36296.82188321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24700393 PAW double counting = 19972.68107050 -19303.78233719 entropy T*S EENTRO = 0.02124638 eigenvalues EBANDS = -2707.38941008 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.82649804 eV energy without entropy = -446.84774443 energy(sigma->0) = -446.83358017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2045258E+01 (-0.2864608E+01) number of electron 325.9999842 magnetization augmentation part 8.9226862 magnetization Broyden mixing: rms(total) = 0.12084E+01 rms(broyden)= 0.12079E+01 rms(prec ) = 0.12339E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0700 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36347.13934748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.53204272 PAW double counting = 27150.31052911 -26480.59404091 entropy T*S EENTRO = -0.01734805 eigenvalues EBANDS = -2659.09088671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.78123969 eV energy without entropy = -444.76389165 energy(sigma->0) = -444.77545701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.4030704E+00 (-0.3335218E+00) number of electron 325.9999839 magnetization augmentation part 9.0040501 magnetization Broyden mixing: rms(total) = 0.69375E+00 rms(broyden)= 0.69270E+00 rms(prec ) = 0.72422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 1.6633 1.0586 0.7576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36368.16966708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.99660948 PAW double counting = 30967.47427590 -30297.85361957 entropy T*S EENTRO = 0.02107874 eigenvalues EBANDS = -2640.06465837 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37816927 eV energy without entropy = -444.39924801 energy(sigma->0) = -444.38519551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1874387E+01 (-0.2079476E+01) number of electron 325.9999843 magnetization augmentation part 9.8203520 magnetization Broyden mixing: rms(total) = 0.13950E+01 rms(broyden)= 0.13847E+01 rms(prec ) = 0.15296E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1245 2.3179 0.9538 0.9538 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36407.78298821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.16117011 PAW double counting = 33190.18177098 -32520.50132476 entropy T*S EENTRO = -0.02215176 eigenvalues EBANDS = -2604.50684423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.25255625 eV energy without entropy = -446.23040449 energy(sigma->0) = -446.24517233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2113668E+01 (-0.1385029E+00) number of electron 325.9999837 magnetization augmentation part 9.0508901 magnetization Broyden mixing: rms(total) = 0.41290E+00 rms(broyden)= 0.38748E+00 rms(prec ) = 0.42318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0909 2.4398 0.9771 0.9771 0.8265 0.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36430.59203842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12425126 PAW double counting = 34948.15456378 -34279.04674167 entropy T*S EENTRO = 0.02100854 eigenvalues EBANDS = -2582.01774286 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13888776 eV energy without entropy = -444.15989630 energy(sigma->0) = -444.14589060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.6832133E-01 (-0.2688908E-01) number of electron 325.9999840 magnetization augmentation part 9.1220538 magnetization Broyden mixing: rms(total) = 0.11227E+00 rms(broyden)= 0.11207E+00 rms(prec ) = 0.11966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0814 2.4033 1.3243 0.9400 0.9400 0.6440 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36439.39225989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42627482 PAW double counting = 35257.80673706 -34588.57356614 entropy T*S EENTRO = -0.02851975 eigenvalues EBANDS = -2573.66368679 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20720908 eV energy without entropy = -444.17868933 energy(sigma->0) = -444.19770250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1552197E-02 (-0.8547863E-02) number of electron 325.9999840 magnetization augmentation part 9.1666913 magnetization Broyden mixing: rms(total) = 0.40587E-01 rms(broyden)= 0.39869E-01 rms(prec ) = 0.43057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0974 2.4446 1.6813 0.9110 0.9110 0.7485 0.7485 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36440.30429402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40078958 PAW double counting = 35161.45431311 -34492.06169475 entropy T*S EENTRO = -0.02073517 eigenvalues EBANDS = -2572.89184726 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20565688 eV energy without entropy = -444.18492171 energy(sigma->0) = -444.19874516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.4680093E-02 (-0.1072994E-02) number of electron 325.9999840 magnetization augmentation part 9.1563792 magnetization Broyden mixing: rms(total) = 0.25550E-01 rms(broyden)= 0.25535E-01 rms(prec ) = 0.28334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1607 2.4874 2.1728 0.9826 0.9826 0.8993 0.7622 0.7622 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36442.67662324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50785744 PAW double counting = 35129.62652173 -34460.19406770 entropy T*S EENTRO = -0.02183979 eigenvalues EBANDS = -2570.66999704 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21033698 eV energy without entropy = -444.18849719 energy(sigma->0) = -444.20305705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2108399E-02 (-0.3856965E-03) number of electron 325.9999840 magnetization augmentation part 9.1600323 magnetization Broyden mixing: rms(total) = 0.14133E-01 rms(broyden)= 0.14128E-01 rms(prec ) = 0.16179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1966 2.5192 2.5192 1.1880 0.2366 0.9657 0.9657 0.8317 0.8317 0.7111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36444.68714581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54807352 PAW double counting = 35062.90493327 -34393.42520811 entropy T*S EENTRO = -0.02158609 eigenvalues EBANDS = -2568.74932377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21244538 eV energy without entropy = -444.19085928 energy(sigma->0) = -444.20525001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1919598E-02 (-0.9567968E-04) number of electron 325.9999840 magnetization augmentation part 9.1601593 magnetization Broyden mixing: rms(total) = 0.17466E-01 rms(broyden)= 0.17445E-01 rms(prec ) = 0.19611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 2.7102 2.4805 0.2366 1.3123 1.0401 1.0401 0.8590 0.8590 0.8641 0.8641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36446.31884539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57981675 PAW double counting = 35015.01334473 -34345.51385331 entropy T*S EENTRO = -0.02213790 eigenvalues EBANDS = -2567.17050147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21436497 eV energy without entropy = -444.19222708 energy(sigma->0) = -444.20698567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1524857E-02 (-0.7268246E-04) number of electron 325.9999840 magnetization augmentation part 9.1700037 magnetization Broyden mixing: rms(total) = 0.80411E-02 rms(broyden)= 0.77706E-02 rms(prec ) = 0.93675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 3.0060 2.3782 2.1597 0.2366 0.9972 0.9972 0.9060 0.9060 0.7386 0.8117 0.8117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36447.91220076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60516738 PAW double counting = 35007.04515376 -34337.54021675 entropy T*S EENTRO = -0.02070756 eigenvalues EBANDS = -2565.61089752 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21588983 eV energy without entropy = -444.19518227 energy(sigma->0) = -444.20898731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1471978E-02 (-0.2332051E-04) number of electron 325.9999840 magnetization augmentation part 9.1662089 magnetization Broyden mixing: rms(total) = 0.46842E-02 rms(broyden)= 0.46327E-02 rms(prec ) = 0.55294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 3.0352 2.4273 2.4273 0.2366 1.0228 1.0228 0.9643 0.9643 0.9600 0.7771 0.7771 0.7111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36448.96080670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62845566 PAW double counting = 35005.54852620 -34336.04863233 entropy T*S EENTRO = -0.02141289 eigenvalues EBANDS = -2564.58130337 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21736181 eV energy without entropy = -444.19594891 energy(sigma->0) = -444.21022418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1197061E-02 (-0.1684092E-04) number of electron 325.9999840 magnetization augmentation part 9.1690227 magnetization Broyden mixing: rms(total) = 0.43770E-02 rms(broyden)= 0.43340E-02 rms(prec ) = 0.52528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 3.0979 2.2994 2.2994 0.2366 1.2708 1.0119 1.0119 1.0116 1.0116 0.9165 0.7931 0.7931 0.6670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36449.75874646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63709599 PAW double counting = 35013.33927047 -34343.84349067 entropy T*S EENTRO = -0.02095207 eigenvalues EBANDS = -2563.78954775 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21855887 eV energy without entropy = -444.19760680 energy(sigma->0) = -444.21157485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7233151E-03 (-0.8576209E-05) number of electron 325.9999840 magnetization augmentation part 9.1680250 magnetization Broyden mixing: rms(total) = 0.18239E-02 rms(broyden)= 0.18023E-02 rms(prec ) = 0.23450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 3.3561 2.6035 2.6035 1.7992 0.2366 1.0510 1.0510 0.9759 0.9759 0.8198 0.8198 0.9139 0.9139 0.6293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36450.14962226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63687777 PAW double counting = 35015.10893479 -34345.61203678 entropy T*S EENTRO = -0.02117238 eigenvalues EBANDS = -2563.40007494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21928218 eV energy without entropy = -444.19810980 energy(sigma->0) = -444.21222472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.9859526E-03 (-0.1281786E-04) number of electron 325.9999840 magnetization augmentation part 9.1673726 magnetization Broyden mixing: rms(total) = 0.10904E-02 rms(broyden)= 0.10851E-02 rms(prec ) = 0.13178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 4.8579 2.7099 2.1295 2.1295 0.2366 1.1686 1.1686 1.0196 1.0196 0.9426 0.9426 0.7967 0.7967 0.8350 0.6452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36450.96682317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64538370 PAW double counting = 35024.04847433 -34354.55342334 entropy T*S EENTRO = -0.02118995 eigenvalues EBANDS = -2562.59050132 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22026814 eV energy without entropy = -444.19907819 energy(sigma->0) = -444.21320482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.2607272E-03 (-0.5289307E-05) number of electron 325.9999840 magnetization augmentation part 9.1672447 magnetization Broyden mixing: rms(total) = 0.11812E-02 rms(broyden)= 0.11798E-02 rms(prec ) = 0.12864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 5.1749 2.7835 2.2218 2.2218 0.2366 0.9477 0.9477 1.0769 1.0769 0.9865 0.9865 0.8020 0.8020 0.8281 0.8281 0.6387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36451.23930841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64480681 PAW double counting = 35021.11050641 -34351.61377609 entropy T*S EENTRO = -0.02122142 eigenvalues EBANDS = -2562.31934779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22052886 eV energy without entropy = -444.19930745 energy(sigma->0) = -444.21345506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6175470E-04 (-0.7469056E-06) number of electron 325.9999840 magnetization augmentation part 9.1673890 magnetization Broyden mixing: rms(total) = 0.70054E-03 rms(broyden)= 0.69998E-03 rms(prec ) = 0.78930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4909 6.0080 2.8786 2.3922 2.0730 1.2718 1.2718 0.2366 1.0384 1.0384 0.9868 0.9868 1.0353 1.0353 0.8017 0.8017 0.8445 0.6443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36451.27582798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64341609 PAW double counting = 35020.49680567 -34351.00008260 entropy T*S EENTRO = -0.02123970 eigenvalues EBANDS = -2562.28147372 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22059062 eV energy without entropy = -444.19935092 energy(sigma->0) = -444.21351072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1032783E-03 (-0.3300689E-05) number of electron 325.9999840 magnetization augmentation part 9.1673945 magnetization Broyden mixing: rms(total) = 0.73603E-03 rms(broyden)= 0.73505E-03 rms(prec ) = 0.79080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 6.3564 2.9494 2.4765 1.7898 1.3352 1.3352 1.0604 1.0604 0.2366 1.0092 1.0092 0.9550 0.9550 0.8077 0.8077 0.6449 0.7533 0.7533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36451.38528994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64400318 PAW double counting = 35021.14668199 -34351.65101963 entropy T*S EENTRO = -0.02125763 eigenvalues EBANDS = -2562.17162348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22069390 eV energy without entropy = -444.19943627 energy(sigma->0) = -444.21360802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3032857E-04 (-0.3496131E-06) number of electron 325.9999840 magnetization augmentation part 9.1673486 magnetization Broyden mixing: rms(total) = 0.67190E-03 rms(broyden)= 0.67166E-03 rms(prec ) = 0.71958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 6.8087 3.1059 2.5240 2.0408 2.0408 0.9838 0.9838 0.2366 1.0835 1.0835 0.9267 0.9267 0.9956 0.9956 0.7957 0.7957 0.8467 0.8467 0.6433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36451.40318740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64348357 PAW double counting = 35020.85800553 -34351.36217484 entropy T*S EENTRO = -0.02126867 eigenvalues EBANDS = -2562.15339403 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22072423 eV energy without entropy = -444.19945555 energy(sigma->0) = -444.21363467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4055728E-04 (-0.5206866E-06) number of electron 325.9999840 magnetization augmentation part 9.1674361 magnetization Broyden mixing: rms(total) = 0.26669E-03 rms(broyden)= 0.26644E-03 rms(prec ) = 0.30337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5141 7.0521 3.1642 2.5058 2.1166 2.1166 1.0502 1.0502 0.2366 1.1726 1.1726 0.9381 0.9381 0.9819 0.9819 0.8620 0.8620 0.8078 0.8078 0.8201 0.6446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36451.42335838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64241644 PAW double counting = 35019.85836334 -34350.36190812 entropy T*S EENTRO = -0.02126861 eigenvalues EBANDS = -2562.13282108 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22076478 eV energy without entropy = -444.19949618 energy(sigma->0) = -444.21367525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2056815E-04 (-0.3215745E-06) number of electron 325.9999840 magnetization augmentation part 9.1674321 magnetization Broyden mixing: rms(total) = 0.22653E-03 rms(broyden)= 0.22635E-03 rms(prec ) = 0.25337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5160 7.1942 3.2371 2.6213 2.4764 1.7246 1.3116 1.3116 0.9968 0.9968 0.2366 1.0014 1.0014 0.9630 0.9630 0.9766 0.9766 0.8011 0.8011 0.6451 0.7995 0.7995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36451.44126519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64248047 PAW double counting = 35019.75176970 -34350.25512909 entropy T*S EENTRO = -0.02126551 eigenvalues EBANDS = -2562.11518736 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22078535 eV energy without entropy = -444.19951984 energy(sigma->0) = -444.21369685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1321760E-04 (-0.1418774E-06) number of electron 325.9999840 magnetization augmentation part 9.1674577 magnetization Broyden mixing: rms(total) = 0.25576E-03 rms(broyden)= 0.25537E-03 rms(prec ) = 0.27281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 7.2588 3.5889 2.8195 2.4272 1.6670 1.6670 1.0450 1.0450 0.2366 0.9972 0.9972 1.1238 1.1238 1.1697 0.9595 0.9595 0.8077 0.8077 0.8420 0.8420 0.8156 0.6444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36451.45481020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64243392 PAW double counting = 35019.88396083 -34350.38718929 entropy T*S EENTRO = -0.02125340 eigenvalues EBANDS = -2562.10175205 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22079857 eV energy without entropy = -444.19954516 energy(sigma->0) = -444.21371410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1010594E-04 (-0.5366314E-07) number of electron 325.9999840 magnetization augmentation part 9.1674512 magnetization Broyden mixing: rms(total) = 0.15299E-03 rms(broyden)= 0.15290E-03 rms(prec ) = 0.16427E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5602 7.3735 3.9071 2.9575 2.4861 1.6855 1.6855 1.0559 1.0559 0.2366 1.1477 1.1477 1.2397 1.2397 1.0120 1.0120 0.9552 0.9552 0.8025 0.8025 0.6448 0.8257 0.8257 0.8299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36451.47053188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64253538 PAW double counting = 35019.99712753 -34350.50049763 entropy T*S EENTRO = -0.02125116 eigenvalues EBANDS = -2562.08600255 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22080868 eV energy without entropy = -444.19955752 energy(sigma->0) = -444.21372496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.4501628E-05 (-0.1137415E-06) number of electron 325.9999840 magnetization augmentation part 9.1674512 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21727.33593742 -Hartree energ DENC = -36451.48064544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64250310 PAW double counting = 35019.86289187 -34350.36639925 entropy T*S EENTRO = -0.02125005 eigenvalues EBANDS = -2562.07572503 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22081318 eV energy without entropy = -444.19956313 energy(sigma->0) = -444.21372983 -------------------------------------------------------------------------------------------------------- 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 -89.5227 2 -89.5722 3 -89.5237 4 -89.5355 5 -89.6741 6 -89.6917 7 -89.3925 8 -89.8718 9 -89.4052 10 -89.8636 11 -90.4933 12 -89.4977 13 -89.5383 14 -89.5008 15 -89.5802 16 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49660 7.76631 0.68757 0.003166 -0.004407 0.005186 6.49891 9.75115 4.81877 -0.001169 0.001985 0.002799 0.74783 7.76707 2.09426 0.002178 -0.001584 -0.009248 0.75116 9.69718 3.44746 -0.000205 0.005872 0.002642 6.54135 13.69406 4.71198 0.009367 -0.132888 -0.095884 0.79199 13.60242 3.34388 -0.002466 -0.030588 0.030340 6.50733 11.59580 0.70658 0.002467 0.010144 -0.002243 6.46836 5.79505 4.78987 0.002355 0.011249 -0.011328 0.75872 11.60215 2.09244 0.000456 -0.003462 0.001249 0.72143 5.77935 3.40601 0.006815 0.008335 0.008714 2.69112 16.64029 5.62267 -0.548499 -0.113375 1.198037 6.49505 7.78278 6.11399 -0.000061 -0.000011 0.012297 6.50675 9.69987 10.17548 -0.005857 0.004848 -0.002109 0.74826 7.78421 7.51131 0.004823 0.001290 -0.010560 0.75769 9.75759 8.80032 0.001127 -0.001015 0.004372 6.51249 13.58902 10.28813 -0.003436 -0.033823 -0.085636 0.75177 13.68854 8.90813 -0.074178 -0.067586 0.178528 6.51132 11.74813 6.10095 -0.001873 -0.005831 -0.003832 6.46836 5.77640 10.21754 -0.001047 0.008372 -0.010023 0.75665 11.74997 7.50949 0.000003 0.009771 -0.010532 0.72083 5.79549 8.83315 0.002365 0.012312 0.006729 2.66298 7.76505 0.68771 0.002852 -0.000690 0.008246 2.67006 9.74457 4.81533 -0.002815 0.003395 0.000713 4.58010 7.76312 2.09140 -0.003452 0.001632 -0.005572 4.58609 9.69352 3.44337 -0.003793 0.000512 0.000521 2.72365 13.64838 4.69580 -0.016929 -0.180288 -0.142912 4.63825 13.59898 3.32955 0.009767 -0.094337 0.025067 2.67115 11.59361 0.71067 -0.008070 0.004808 -0.002389 2.63845 5.79270 4.78960 0.000306 0.011272 -0.013964 4.59359 11.59631 2.08521 0.001014 0.004539 0.012015 4.55359 5.77487 3.40256 0.002237 0.011671 0.013321 2.66501 7.77937 6.11478 0.000297 0.003106 0.009416 2.66967 9.69890 10.17701 0.003532 0.005515 0.001193 4.58022 7.78435 7.51310 0.003578 -0.000493 -0.008460 4.58859 9.75465 8.80664 -0.003326 -0.001996 0.003519 2.66272 13.58687 10.29728 -0.014854 -0.009446 -0.096672 4.57573 13.64794 8.93244 0.002671 -0.031150 0.089851 2.67571 11.73150 6.10848 0.005199 -0.010883 0.009245 2.63575 5.77562 10.21810 -0.001507 0.005688 -0.008923 4.59471 11.73936 7.50575 -0.004280 0.001987 -0.002317 4.55188 5.79571 8.83434 0.005754 0.010802 0.005346 4.62877 16.66930 8.02766 -0.000422 -0.047135 -0.074744 2.76484 15.01298 5.62056 0.198437 0.254624 0.015636 0.85542 14.92970 2.30649 0.004627 0.026425 0.004044 2.55355 4.49814 5.86984 0.002585 -0.011988 0.005144 0.63707 4.47155 2.34161 -0.001782 -0.016786 -0.008642 2.76213 14.90643 0.49781 0.010452 0.035404 0.039564 0.81706 15.09773 8.06122 2.381363 -2.038573 0.043861 2.55237 4.46808 0.44557 0.000616 -0.012917 0.004808 0.63828 4.50430 7.74866 0.001640 -0.013346 -0.005090 6.45650 15.08698 5.59728 -0.103066 0.080687 0.084872 4.70503 14.90601 2.27380 -0.010637 0.074253 0.019582 6.38538 4.50243 5.87236 0.000717 -0.014124 0.004082 4.47015 4.46612 2.33936 -0.001788 -0.012867 -0.005870 6.60563 14.91858 0.48016 -0.003353 0.037684 0.040476 4.53257 15.04401 8.05061 -0.011750 0.063629 -0.037581 6.38606 4.46914 0.44550 -0.000517 -0.011119 0.005383 4.46923 4.50538 7.74914 0.000612 -0.016735 -0.006150 0.09018 15.02073 1.65415 -0.007819 -0.006019 -0.009523 7.14620 4.41976 6.52477 0.000928 0.003493 -0.002254 1.39550 4.38287 1.68933 0.002479 0.006583 -0.000058 2.00071 15.02234 1.15118 0.003771 -0.013172 -0.015692 0.15855 15.74035 7.99918 -2.302793 2.083993 -0.111685 7.14339 4.38470 1.10000 0.002602 0.004215 -0.002751 1.39945 4.41965 7.09725 0.000912 0.003833 0.000210 7.19713 15.72266 5.62524 0.098601 0.067738 -0.019917 3.92709 15.01302 1.63829 -0.014028 -0.007283 -0.019143 3.31349 4.41543 6.52287 0.004086 0.004464 -0.001042 5.22770 4.37979 1.68548 0.002899 0.005833 0.002810 5.83950 15.01935 1.13551 0.016302 -0.004843 -0.024586 3.31132 4.38070 1.09758 0.000867 0.004522 0.000003 5.23031 4.42207 7.09725 0.002046 0.003771 0.001866 3.51346 18.43920 6.94508 0.071010 -1.809635 -0.142475 3.60749 17.34175 6.86159 -0.043609 1.385095 0.038939 6.18970 17.02057 7.81480 0.023052 0.026676 0.005989 2.98506 17.22947 4.19957 0.373135 0.260318 -0.893021 4.30698 17.24731 9.48032 -0.014236 0.032694 0.047397 1.12013 16.97979 5.82372 -0.129560 0.008108 -0.038256 3.24116 20.08580 7.22771 -0.479896 -0.016906 0.430717 4.41371 20.17420 6.16714 0.547003 0.164154 -0.483646 ----------------------------------------------------------------------------------- total drift: -0.017899 -0.051378 -0.011286 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2208131769 eV energy without entropy= -444.1995631280 energy(sigma->0) = -444.21372983 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.723 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.927 0.165 1.797 6 0.709 0.928 0.151 1.788 7 0.725 0.940 0.060 1.725 8 0.706 0.916 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.630 0.965 0.497 2.092 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.929 0.151 1.789 17 0.703 0.925 0.168 1.797 18 0.725 0.920 0.056 1.700 19 0.706 0.918 0.148 1.772 20 0.725 0.919 0.056 1.700 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.921 0.167 1.793 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.060 1.726 29 0.706 0.916 0.148 1.770 30 0.725 0.941 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.929 0.152 1.790 37 0.704 0.918 0.166 1.787 38 0.724 0.922 0.056 1.702 39 0.706 0.918 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.628 0.955 0.485 2.068 43 1.236 2.975 0.005 4.217 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.240 2.987 0.011 4.238 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.945 0.010 4.199 52 1.246 2.938 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.933 0.009 4.190 56 1.235 2.977 0.005 4.217 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.165 0.008 0.001 0.173 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.148 0.006 0.000 0.154 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.130 0.003 0.000 0.134 74 0.957 2.236 0.007 3.200 75 1.472 3.755 0.005 5.232 76 1.474 3.761 0.006 5.241 77 1.474 3.751 0.006 5.231 78 1.471 3.757 0.005 5.233 79 1.504 3.560 0.005 5.070 80 1.506 3.548 0.005 5.059 -------------------------------------------------- tot 61.82 110.47 5.03 177.32 total amount of memory used by VASP MPI-rank0 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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): 780.141 User time (sec): 778.042 System time (sec): 2.100 Elapsed time (sec): 780.289 Maximum memory used (kb): 1584048. Average memory used (kb): N/A Minor page faults: 171174 Major page faults: 0 Voluntary context switches: 8135