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 23:24:11 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- 12 2.36 4 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 0.853 0.541 0.435- 51 1.66 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 0.850 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 6 2.36 28 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 0.344 0.657 0.521- 76 1.60 78 1.62 43 1.62 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 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 15 2.37 18 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 0.064- 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 22 2.38 1 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 1.66 27 2.35 6 2.36 38 2.38 27 0.606 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 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 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 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 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 0.463 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 0.603 0.658 0.742- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.362 0.593 0.518- 11 1.62 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.111 0.596 0.743- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 42 1.62 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.153- 44 1.01 60 0.933 0.174 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 0.014 0.621 0.741- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.517- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 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 0.457 0.725 0.641- 74 1.04 74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69 75 0.806 0.672 0.721- 42 1.61 76 0.392 0.680 0.389- 11 1.60 77 0.562 0.681 0.876- 42 1.60 78 0.139 0.670 0.536- 11 1.62 79 0.426 0.794 0.664- 80 1.62 80 0.580 0.796 0.562- 79 1.62 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) 0.848006370 0.306759980 0.063429020 0.847964260 0.385098280 0.444779830 0.097799690 0.306768670 0.193345490 0.097801300 0.383028870 0.318151280 0.853469740 0.540657020 0.435123900 0.102888660 0.537049470 0.308624670 0.850054070 0.458172330 0.064738560 0.844443830 0.228895090 0.442002570 0.099011620 0.458156650 0.193081800 0.094458320 0.228234390 0.314259310 0.344292860 0.656967550 0.521192150 0.847995450 0.307377630 0.564270340 0.849234960 0.383184790 0.939043720 0.098147630 0.307509200 0.693160940 0.098979470 0.385366780 0.812125530 0.850243380 0.536921730 0.949067040 0.098929820 0.540666530 0.822837040 0.849635850 0.463851180 0.563154710 0.844404950 0.228157170 0.942654630 0.098635480 0.464069490 0.693333400 0.094431960 0.228922250 0.814912600 0.347764800 0.306646530 0.063535070 0.348326530 0.384876150 0.444284170 0.597897290 0.306686510 0.193166240 0.598480250 0.383001910 0.317680630 0.355163760 0.538828850 0.432849000 0.605504880 0.536880830 0.307238700 0.348748750 0.457814750 0.065890400 0.344579610 0.228845020 0.441938620 0.600302470 0.458004270 0.191950670 0.594516870 0.228169890 0.314103960 0.348082380 0.307291780 0.564166650 0.348474070 0.383052190 0.939329830 0.598013640 0.307396550 0.693238120 0.598834410 0.385112080 0.812782450 0.347935130 0.536486620 0.950395880 0.597490660 0.538620190 0.824988260 0.349021810 0.463236890 0.563872260 0.344269970 0.228091490 0.942775040 0.599536750 0.463410010 0.692831920 0.594320490 0.228879060 0.815037450 0.603054160 0.657669720 0.741616160 0.361927510 0.593069440 0.517896110 0.111129730 0.589558060 0.213127090 0.333723640 0.177705720 0.541557540 0.083493190 0.176591490 0.216005230 0.361016960 0.588620220 0.046324350 0.110763490 0.596441150 0.742816720 0.333458860 0.176455990 0.041035840 0.083692590 0.177893280 0.714941240 0.842973490 0.595634180 0.517703090 0.613672680 0.588978120 0.210942070 0.833608720 0.177779980 0.541703640 0.583598200 0.176481240 0.215968180 0.861827050 0.589435610 0.044266140 0.591774910 0.593663320 0.743167070 0.833642840 0.176545280 0.040995450 0.583637700 0.177873580 0.715022800 0.011490180 0.593164520 0.152772910 0.932912800 0.174497240 0.601849070 0.182467490 0.173116220 0.155808590 0.261377030 0.593254830 0.106225600 0.013778770 0.621354880 0.741071560 0.932562800 0.173169950 0.101282050 0.183026390 0.174539390 0.654853990 0.939569540 0.621053410 0.517399440 0.512449870 0.592987700 0.151934430 0.432965350 0.174404940 0.601732470 0.682534770 0.173056720 0.155730180 0.761782400 0.593361400 0.104507680 0.432438890 0.173049080 0.101253730 0.682987120 0.174583960 0.654914380 0.456728900 0.724510960 0.640685790 0.467192550 0.683648790 0.634692230 0.806250650 0.672008450 0.720730930 0.391833600 0.680273300 0.388540090 0.562043660 0.680753340 0.875661160 0.138647260 0.670111980 0.535682940 0.425848870 0.793608300 0.664394820 0.580063930 0.796381970 0.562094690 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) 0.84800637 0.30675998 0.06342902 0.84796426 0.38509828 0.44477983 0.09779969 0.30676867 0.19334549 0.09780130 0.38302887 0.31815128 0.85346974 0.54065702 0.43512390 0.10288866 0.53704947 0.30862467 0.85005407 0.45817233 0.06473856 0.84444383 0.22889509 0.44200257 0.09901162 0.45815665 0.19308180 0.09445832 0.22823439 0.31425931 0.34429286 0.65696755 0.52119215 0.84799545 0.30737763 0.56427034 0.84923496 0.38318479 0.93904372 0.09814763 0.30750920 0.69316094 0.09897947 0.38536678 0.81212553 0.85024338 0.53692173 0.94906704 0.09892982 0.54066653 0.82283704 0.84963585 0.46385118 0.56315471 0.84440495 0.22815717 0.94265463 0.09863548 0.46406949 0.69333340 0.09443196 0.22892225 0.81491260 0.34776480 0.30664653 0.06353507 0.34832653 0.38487615 0.44428417 0.59789729 0.30668651 0.19316624 0.59848025 0.38300191 0.31768063 0.35516376 0.53882885 0.43284900 0.60550488 0.53688083 0.30723870 0.34874875 0.45781475 0.06589040 0.34457961 0.22884502 0.44193862 0.60030247 0.45800427 0.19195067 0.59451687 0.22816989 0.31410396 0.34808238 0.30729178 0.56416665 0.34847407 0.38305219 0.93932983 0.59801364 0.30739655 0.69323812 0.59883441 0.38511208 0.81278245 0.34793513 0.53648662 0.95039588 0.59749066 0.53862019 0.82498826 0.34902181 0.46323689 0.56387226 0.34426997 0.22809149 0.94277504 0.59953675 0.46341001 0.69283192 0.59432049 0.22887906 0.81503745 0.60305416 0.65766972 0.74161616 0.36192751 0.59306944 0.51789611 0.11112973 0.58955806 0.21312709 0.33372364 0.17770572 0.54155754 0.08349319 0.17659149 0.21600523 0.36101696 0.58862022 0.04632435 0.11076349 0.59644115 0.74281672 0.33345886 0.17645599 0.04103584 0.08369259 0.17789328 0.71494124 0.84297349 0.59563418 0.51770309 0.61367268 0.58897812 0.21094207 0.83360872 0.17777998 0.54170364 0.58359820 0.17648124 0.21596818 0.86182705 0.58943561 0.04426614 0.59177491 0.59366332 0.74316707 0.83364284 0.17654528 0.04099545 0.58363770 0.17787358 0.71502280 0.01149018 0.59316452 0.15277291 0.93291280 0.17449724 0.60184907 0.18246749 0.17311622 0.15580859 0.26137703 0.59325483 0.10622560 0.01377877 0.62135488 0.74107156 0.93256280 0.17316995 0.10128205 0.18302639 0.17453939 0.65485399 0.93956954 0.62105341 0.51739944 0.51244987 0.59298770 0.15193443 0.43296535 0.17440494 0.60173247 0.68253477 0.17305672 0.15573018 0.76178240 0.59336140 0.10450768 0.43243889 0.17304908 0.10125373 0.68298712 0.17458396 0.65491438 0.45672890 0.72451096 0.64068579 0.46719255 0.68364879 0.63469223 0.80625065 0.67200845 0.72073093 0.39183360 0.68027330 0.38854009 0.56204366 0.68075334 0.87566116 0.13864726 0.67011198 0.53568294 0.42584887 0.79360830 0.66439482 0.58006393 0.79638197 0.56209469 position of ions in cartesian coordinates (Angst): 6.49835761 7.76906461 0.68739678 6.49803492 9.75307606 4.82019466 0.74944880 7.76928469 2.09533534 0.74946114 9.70066577 3.44788814 6.54022396 13.69278782 4.71555084 0.78844609 13.60142229 3.34464579 6.51404934 11.60376406 0.70158861 6.47105751 5.79704283 4.79009677 0.75873595 11.60336695 2.09247767 0.72384355 5.78030981 3.40570985 2.63835062 16.63849156 5.64829484 6.49827393 7.78470733 6.11514438 6.50777242 9.70461463 10.17666095 0.75211510 7.78803950 7.51196533 0.75848958 9.75987614 8.80121552 6.51550005 13.59818712 10.28528627 0.75810910 13.69302867 8.91729894 6.51084448 11.74758775 6.10305401 6.47075957 5.77835412 10.21579332 0.75585355 11.75311672 7.51383432 0.72364155 5.79773069 8.83141972 2.66495644 7.76619135 0.68854607 2.66926103 9.74745035 4.81482306 4.58174672 7.76720389 2.09339277 4.58621400 9.69998297 3.44278758 2.72165541 13.64648722 4.69089715 4.64004445 13.59715128 3.32962567 2.67249655 11.59470792 0.71407140 2.64054801 5.79577475 4.78940373 4.60017786 11.59950774 2.08021932 4.55584223 5.77867627 3.40402628 2.66739009 7.78253308 6.11402067 2.67039165 9.70125637 10.17976159 4.58263832 7.78518650 7.51280175 4.58892797 9.75342556 8.80833473 2.66626169 13.58716744 10.29968725 4.57863068 13.64120266 8.94061227 2.67458903 11.73203012 6.11083029 2.63817521 5.77669069 10.21709823 4.59431007 11.73641460 7.50839965 4.55433735 5.79663685 8.83277276 4.62126433 16.65627486 8.03708715 2.77348670 15.02019525 5.61257480 0.85159823 14.93126534 2.30971369 2.55735763 4.50061061 5.86899987 0.63981666 4.47239139 2.34090484 2.76650907 14.90751342 0.50202903 0.84879170 15.10558785 8.05009793 2.55532859 4.46895969 0.44471607 0.64134469 4.50536079 7.74800410 6.45979015 15.08515037 5.61048299 4.70263511 14.91657766 2.28603406 6.38802698 4.50249133 5.87058319 4.47217137 4.46959918 2.34050332 6.60426687 14.92816415 0.47972367 4.53483031 15.03523597 8.05389476 6.38828845 4.47122107 0.44427835 4.47247406 4.50486186 7.74888799 0.08805040 15.02260327 1.65563975 7.14900408 4.41935200 6.52239485 1.39826662 4.38437601 1.68853820 2.00295832 15.02489048 1.15119445 0.10558809 15.73655796 8.03118517 7.14632199 4.38573679 1.09761991 1.40254953 4.42041950 7.09682295 7.20001534 15.72892287 5.60719226 3.92695460 15.01812509 1.64655292 3.31785677 4.41701439 6.52113123 5.23033220 4.38286910 1.68768845 5.83761471 15.02758949 1.13257690 3.31382246 4.38267561 1.09731300 5.23379860 4.42154829 7.09747741 3.49995923 18.34910948 6.94327848 3.58014323 17.31422599 6.87832472 6.17837936 17.01942041 7.81074848 3.00266006 17.22873765 4.21070998 4.30699677 17.24089524 9.48976766 1.06246782 16.97139003 5.80533530 3.26332248 20.09908253 7.20021941 4.44508790 20.16932905 6.09156630 -------------------------------------------------------------------------------------------------------- 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 810231. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9216. 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 2358 Maximum index for augmentation-charges 4215 (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) : 0.2088362E+04 (-0.1160645E+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 = 21736.11866114 -Hartree energ DENC = -35919.71265707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70052423 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00348499 eigenvalues EBANDS = -537.83488489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.36248127 eV energy without entropy = 2088.35899629 energy(sigma->0) = 2088.36131961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229630E+04 (-0.2142192E+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 = 21736.11866114 -Hartree energ DENC = -35919.71265707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70052423 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00661963 eigenvalues EBANDS = -2767.46801705 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26751624 eV energy without entropy = -141.27413587 energy(sigma->0) = -141.26972278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3204865E+03 (-0.3168756E+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 = 21736.11866114 -Hartree energ DENC = -35919.71265707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70052423 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00276605 eigenvalues EBANDS = -3087.94509924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.75398411 eV energy without entropy = -461.75121806 energy(sigma->0) = -461.75306209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1352486E+02 (-0.1330299E+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 = 21736.11866114 -Hartree energ DENC = -35919.71265707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70052423 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00308656 eigenvalues EBANDS = -3101.46963694 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.27884233 eV energy without entropy = -475.27575577 energy(sigma->0) = -475.27781347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.5421472E+00 (-0.5417054E+00) number of electron 325.9999794 magnetization augmentation part 12.3793671 magnetization Broyden mixing: rms(total) = 0.43528E+01 rms(broyden)= 0.43497E+01 rms(prec ) = 0.45625E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -35919.71265707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70052423 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00403372 eigenvalues EBANDS = -3102.01083699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.82098953 eV energy without entropy = -475.81695581 energy(sigma->0) = -475.81964496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1680412E+02 (-0.2425025E+02) number of electron 325.9999813 magnetization augmentation part 7.8882451 magnetization Broyden mixing: rms(total) = 0.41168E+01 rms(broyden)= 0.41148E+01 rms(prec ) = 0.45102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5395 0.5395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36303.31693799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.19337767 PAW double counting = 19959.81877308 -19291.52054229 entropy T*S EENTRO = 0.05099896 eigenvalues EBANDS = -2722.24307538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -459.01687060 eV energy without entropy = -459.06786956 energy(sigma->0) = -459.03387025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1756 total energy-change (2. order) : 0.9168679E+01 (-0.4226180E+01) number of electron 325.9999835 magnetization augmentation part 9.4010473 magnetization Broyden mixing: rms(total) = 0.19795E+01 rms(broyden)= 0.19771E+01 rms(prec ) = 0.20762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7729 1.1537 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36345.02464229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55619258 PAW double counting = 23606.09686383 -22935.72513815 entropy T*S EENTRO = -0.02946298 eigenvalues EBANDS = -2671.72253949 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.84819115 eV energy without entropy = -449.81872817 energy(sigma->0) = -449.83837016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4441461E+01 (-0.8399857E+00) number of electron 325.9999834 magnetization augmentation part 9.5059322 magnetization Broyden mixing: rms(total) = 0.11237E+01 rms(broyden)= 0.11235E+01 rms(prec ) = 0.12205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1206 0.4288 0.9348 1.9982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36387.69654191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.08455594 PAW double counting = 29046.09742341 -28376.46154983 entropy T*S EENTRO = -0.01701234 eigenvalues EBANDS = -2628.41414061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40673000 eV energy without entropy = -445.38971766 energy(sigma->0) = -445.40105922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.1101816E+01 (-0.2373221E+01) number of electron 325.9999838 magnetization augmentation part 8.8964030 magnetization Broyden mixing: rms(total) = 0.98756E+00 rms(broyden)= 0.97977E+00 rms(prec ) = 0.10266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9155 1.9999 0.9628 0.4022 0.2969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36423.95564725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.50882744 PAW double counting = 34718.31169333 -34049.75267692 entropy T*S EENTRO = 0.02731027 eigenvalues EBANDS = -2598.64858801 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.50854579 eV energy without entropy = -446.53585606 energy(sigma->0) = -446.51764921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5208261E+00 (-0.1425745E+00) number of electron 325.9999838 magnetization augmentation part 8.8639924 magnetization Broyden mixing: rms(total) = 0.88531E+00 rms(broyden)= 0.88505E+00 rms(prec ) = 0.93132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9754 1.7518 0.9760 0.4381 0.8557 0.8557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36424.23724822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.63814311 PAW double counting = 34842.06927562 -34173.31765981 entropy T*S EENTRO = 0.02911409 eigenvalues EBANDS = -2598.16987984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98771970 eV energy without entropy = -446.01683379 energy(sigma->0) = -445.99742440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1128476E+01 (-0.1725604E+00) number of electron 325.9999838 magnetization augmentation part 8.9723543 magnetization Broyden mixing: rms(total) = 0.56019E+00 rms(broyden)= 0.55991E+00 rms(prec ) = 0.59744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1071 1.7587 1.7587 1.2388 0.8795 0.4452 0.5617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36418.44621015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.79427388 PAW double counting = 33971.55665703 -33302.06467292 entropy T*S EENTRO = 0.00327974 eigenvalues EBANDS = -2602.70310632 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.85924340 eV energy without entropy = -444.86252314 energy(sigma->0) = -444.86033664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1088224E+00 (-0.6978309E+00) number of electron 325.9999832 magnetization augmentation part 9.7547012 magnetization Broyden mixing: rms(total) = 0.13807E+01 rms(broyden)= 0.13698E+01 rms(prec ) = 0.15109E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 2.3553 1.0928 1.0928 0.8272 0.8272 0.4263 0.3336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36428.87806532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.86123364 PAW double counting = 33903.84763815 -33233.91658057 entropy T*S EENTRO = 0.01528490 eigenvalues EBANDS = -2592.89811191 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96806577 eV energy without entropy = -444.98335067 energy(sigma->0) = -444.97316074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4896692E+00 (-0.6066008E+00) number of electron 325.9999839 magnetization augmentation part 9.0130348 magnetization Broyden mixing: rms(total) = 0.37966E+00 rms(broyden)= 0.35203E+00 rms(prec ) = 0.39118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9243 2.3787 1.1470 1.1470 0.7328 0.7328 0.4474 0.5676 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36429.49135788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01510089 PAW double counting = 34718.25927983 -34048.64007155 entropy T*S EENTRO = 0.00655336 eigenvalues EBANDS = -2592.62843658 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47839659 eV energy without entropy = -444.48494995 energy(sigma->0) = -444.48058104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3474427E-01 (-0.1334404E-01) number of electron 325.9999839 magnetization augmentation part 8.9941301 magnetization Broyden mixing: rms(total) = 0.33710E+00 rms(broyden)= 0.33590E+00 rms(prec ) = 0.37595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9405 2.3366 1.2160 1.1401 0.8078 0.8078 0.7111 0.7111 0.4227 0.3113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36432.29721600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94584140 PAW double counting = 34725.49712866 -34055.87051589 entropy T*S EENTRO = 0.01953166 eigenvalues EBANDS = -2589.80844603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51314086 eV energy without entropy = -444.53267252 energy(sigma->0) = -444.51965142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1127913E+00 (-0.1834171E-02) number of electron 325.9999838 magnetization augmentation part 9.0895590 magnetization Broyden mixing: rms(total) = 0.13685E+00 rms(broyden)= 0.13603E+00 rms(prec ) = 0.15317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 2.3839 1.5168 1.5168 0.9539 0.9539 0.7786 0.7786 0.4286 0.5657 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36436.27212594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96555654 PAW double counting = 34720.86081109 -34051.20511991 entropy T*S EENTRO = -0.02735305 eigenvalues EBANDS = -2585.72265363 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40034955 eV energy without entropy = -444.37299650 energy(sigma->0) = -444.39123187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6303474E-02 (-0.1077880E-02) number of electron 325.9999838 magnetization augmentation part 9.1107195 magnetization Broyden mixing: rms(total) = 0.98184E-01 rms(broyden)= 0.97907E-01 rms(prec ) = 0.10954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0844 2.6041 1.7775 1.7775 0.9915 0.9915 0.8145 0.8145 0.7132 0.7132 0.4277 0.3030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36440.36214510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06847373 PAW double counting = 34796.07097852 -34126.43974933 entropy T*S EENTRO = -0.02814518 eigenvalues EBANDS = -2581.71660101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40665303 eV energy without entropy = -444.37850785 energy(sigma->0) = -444.39727130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9471992E-02 (-0.1586930E-01) number of electron 325.9999838 magnetization augmentation part 9.1758499 magnetization Broyden mixing: rms(total) = 0.76323E-01 rms(broyden)= 0.73965E-01 rms(prec ) = 0.81548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 2.5331 2.0868 1.5402 1.5402 0.9158 0.9158 0.8298 0.8298 0.5985 0.5985 0.4275 0.3034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36447.56704357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23008346 PAW double counting = 34887.40400921 -34217.79605737 entropy T*S EENTRO = -0.02007812 eigenvalues EBANDS = -2574.66757397 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41612502 eV energy without entropy = -444.39604690 energy(sigma->0) = -444.40943231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.5459333E-02 (-0.4400317E-03) number of electron 325.9999838 magnetization augmentation part 9.1622673 magnetization Broyden mixing: rms(total) = 0.38971E-01 rms(broyden)= 0.38968E-01 rms(prec ) = 0.43061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 2.6494 1.8598 1.5223 1.5223 1.0007 1.0007 0.8144 0.8144 0.6608 0.6154 0.6154 0.4276 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36448.57720583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24847120 PAW double counting = 34893.21041735 -34223.61347996 entropy T*S EENTRO = -0.01885251 eigenvalues EBANDS = -2573.67146995 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42158435 eV energy without entropy = -444.40273184 energy(sigma->0) = -444.41530018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2060884E-03 (-0.1564764E-03) number of electron 325.9999838 magnetization augmentation part 9.1541374 magnetization Broyden mixing: rms(total) = 0.21487E-01 rms(broyden)= 0.21442E-01 rms(prec ) = 0.24045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0965 2.5153 1.7719 1.5047 1.5047 1.2873 1.2873 0.9930 0.9930 0.7754 0.7754 0.6057 0.6057 0.4276 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36449.37971067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27789132 PAW double counting = 34910.26018415 -34240.67425601 entropy T*S EENTRO = -0.01943205 eigenvalues EBANDS = -2572.88659036 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42137827 eV energy without entropy = -444.40194621 energy(sigma->0) = -444.41490091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1051079E-02 (-0.6764069E-04) number of electron 325.9999838 magnetization augmentation part 9.1467147 magnetization Broyden mixing: rms(total) = 0.53118E-02 rms(broyden)= 0.49702E-02 rms(prec ) = 0.61639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1414 2.5836 1.8880 1.8880 1.7234 1.3778 1.3778 1.0086 0.9011 0.9011 0.7675 0.7675 0.6026 0.6026 0.4276 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36450.34224753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29732015 PAW double counting = 34915.89206535 -34246.30889908 entropy T*S EENTRO = -0.02042691 eigenvalues EBANDS = -2571.94077667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42242934 eV energy without entropy = -444.40200243 energy(sigma->0) = -444.41562037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1136925E-02 (-0.2514437E-04) number of electron 325.9999838 magnetization augmentation part 9.1466682 magnetization Broyden mixing: rms(total) = 0.61186E-02 rms(broyden)= 0.61078E-02 rms(prec ) = 0.69577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 3.1672 2.5829 1.8619 1.8619 1.1723 1.1723 0.8824 0.8824 1.0164 1.0164 0.7803 0.7803 0.6079 0.6079 0.4276 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36450.92808136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30451952 PAW double counting = 34911.36120810 -34241.77548361 entropy T*S EENTRO = -0.02047030 eigenvalues EBANDS = -2571.36579397 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42356627 eV energy without entropy = -444.40309597 energy(sigma->0) = -444.41674284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1080026E-02 (-0.1856146E-04) number of electron 325.9999838 magnetization augmentation part 9.1505855 magnetization Broyden mixing: rms(total) = 0.14017E-01 rms(broyden)= 0.13990E-01 rms(prec ) = 0.15562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 2.9656 2.3533 1.8850 1.8850 1.4264 1.0990 1.0990 0.9958 0.9958 0.9045 0.9045 0.7805 0.7805 0.6059 0.6059 0.4276 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36451.87865691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31011874 PAW double counting = 34907.09818082 -34237.51424895 entropy T*S EENTRO = -0.01980109 eigenvalues EBANDS = -2570.42077425 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42464630 eV energy without entropy = -444.40484521 energy(sigma->0) = -444.41804593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.3429762E-04 (-0.1818567E-04) number of electron 325.9999838 magnetization augmentation part 9.1456329 magnetization Broyden mixing: rms(total) = 0.28595E-02 rms(broyden)= 0.26212E-02 rms(prec ) = 0.29607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 2.9909 2.3752 1.8913 1.8913 1.3017 1.3017 0.9790 0.9790 1.0914 0.9185 0.9185 0.8837 0.7724 0.7724 0.6071 0.6071 0.4276 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36452.01861564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31442605 PAW double counting = 34909.45268948 -34239.87223994 entropy T*S EENTRO = -0.02080702 eigenvalues EBANDS = -2570.28066887 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42468059 eV energy without entropy = -444.40387357 energy(sigma->0) = -444.41774492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4012636E-03 (-0.5002296E-05) number of electron 325.9999838 magnetization augmentation part 9.1453863 magnetization Broyden mixing: rms(total) = 0.23121E-02 rms(broyden)= 0.23067E-02 rms(prec ) = 0.26219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2196 2.9537 2.5227 2.5227 1.7185 1.7185 1.0207 1.0207 1.1515 1.1515 0.9868 0.9868 1.0508 0.7816 0.7816 0.8597 0.3033 0.4276 0.6068 0.6068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36452.33046568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31870467 PAW double counting = 34911.39793555 -34241.81846676 entropy T*S EENTRO = -0.02076632 eigenvalues EBANDS = -2569.97255866 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42508186 eV energy without entropy = -444.40431554 energy(sigma->0) = -444.41815975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.4356242E-03 (-0.9441893E-05) number of electron 325.9999838 magnetization augmentation part 9.1429269 magnetization Broyden mixing: rms(total) = 0.32056E-02 rms(broyden)= 0.31706E-02 rms(prec ) = 0.34782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 3.4938 2.5963 2.2482 2.2482 1.5926 1.5926 0.9945 0.9945 1.1351 1.1351 0.9151 0.9151 0.7732 0.7732 0.3033 0.4276 0.9301 0.6066 0.6066 0.8018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36452.83367082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32505263 PAW double counting = 34914.57799357 -34244.99974412 entropy T*S EENTRO = -0.02114622 eigenvalues EBANDS = -2569.47453787 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42551748 eV energy without entropy = -444.40437126 energy(sigma->0) = -444.41846874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1496 total energy-change (2. order) :-0.1596042E-03 (-0.2683510E-05) number of electron 325.9999838 magnetization augmentation part 9.1450153 magnetization Broyden mixing: rms(total) = 0.15148E-02 rms(broyden)= 0.14793E-02 rms(prec ) = 0.16835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 5.2621 2.7874 2.3554 1.9474 1.9474 1.2874 1.2874 1.0347 1.0347 0.9431 0.9431 1.0323 1.0323 0.9924 0.7760 0.7760 0.3033 0.4276 0.6063 0.6063 0.7347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36453.01012869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32123066 PAW double counting = 34911.42264333 -34241.84262501 entropy T*S EENTRO = -0.02081778 eigenvalues EBANDS = -2569.29651493 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42567709 eV energy without entropy = -444.40485931 energy(sigma->0) = -444.41873783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1544 total energy-change (2. order) :-0.8616959E-04 (-0.2363103E-05) number of electron 325.9999838 magnetization augmentation part 9.1442686 magnetization Broyden mixing: rms(total) = 0.12560E-02 rms(broyden)= 0.12424E-02 rms(prec ) = 0.13396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 5.5884 2.7538 1.9093 1.9093 1.9013 1.6360 1.3120 1.3120 1.0157 1.0157 0.9411 0.9411 0.3033 0.4276 0.7759 0.7759 0.9174 0.9174 0.6063 0.6063 0.7638 0.7638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36453.20179474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32321526 PAW double counting = 34911.44167519 -34241.86196911 entropy T*S EENTRO = -0.02100300 eigenvalues EBANDS = -2569.10642219 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42576325 eV energy without entropy = -444.40476025 energy(sigma->0) = -444.41876225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1992991E-04 (-0.4939950E-06) number of electron 325.9999838 magnetization augmentation part 9.1447817 magnetization Broyden mixing: rms(total) = 0.58670E-03 rms(broyden)= 0.58038E-03 rms(prec ) = 0.63223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 5.9223 2.6327 2.5334 2.5334 1.6675 1.6675 1.0037 1.0037 1.1946 1.1946 0.9326 0.9326 1.1595 1.1595 0.7766 0.7766 0.9230 0.9230 0.3033 0.4276 0.6061 0.6061 0.7200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36453.21974928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32212127 PAW double counting = 34910.24214138 -34240.66164356 entropy T*S EENTRO = -0.02090734 eigenvalues EBANDS = -2569.08828100 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42578318 eV energy without entropy = -444.40487585 energy(sigma->0) = -444.41881407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.2670175E-04 (-0.7504433E-06) number of electron 325.9999838 magnetization augmentation part 9.1455679 magnetization Broyden mixing: rms(total) = 0.18360E-02 rms(broyden)= 0.18289E-02 rms(prec ) = 0.20325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 6.0944 2.6999 2.6253 2.6253 1.7650 1.7650 1.4891 1.1945 1.1945 1.0178 1.0178 0.9395 0.9395 0.3033 0.4276 1.0083 0.7758 0.7758 0.8669 0.8669 0.6062 0.6062 0.7842 0.7842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36453.23290832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32066126 PAW double counting = 34908.98495358 -34239.40305597 entropy T*S EENTRO = -0.02078550 eigenvalues EBANDS = -2569.07521029 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42580989 eV energy without entropy = -444.40502439 energy(sigma->0) = -444.41888139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.8189258E-05 (-0.2607753E-06) number of electron 325.9999838 magnetization augmentation part 9.1455679 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21736.11866114 -Hartree energ DENC = -36453.24701271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32094445 PAW double counting = 34909.07594148 -34239.49406045 entropy T*S EENTRO = -0.02085674 eigenvalues EBANDS = -2569.06130946 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42581808 eV energy without entropy = -444.40496134 energy(sigma->0) = -444.41886583 -------------------------------------------------------------------------------------------------------- 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 -89.5743 2 -89.6235 3 -89.5740 4 -89.5889 5 -89.7113 6 -89.7359 7 -89.4511 8 -89.9202 9 -89.4560 10 -89.9122 11 -90.5617 12 -89.5505 13 -89.5907 14 -89.5523 15 -89.6268 16 -89.7154 17 -89.7193 18 -89.5617 19 -89.9123 20 -89.5665 21 -89.9210 22 -89.5716 23 -89.6308 24 -89.5724 25 -89.5875 26 -89.8648 27 -89.6890 28 -89.4320 29 -89.9206 30 -89.4363 31 -89.9117 32 -89.5534 33 -89.5882 34 -89.5538 35 -89.6335 36 -89.6766 37 -89.8529 38 -89.5905 39 -89.9113 40 -89.5924 41 -89.9197 42 -90.5423 43 -76.5761 44 -76.5867 45 -76.7132 46 -76.7186 47 -76.5164 48 -76.3192 49 -76.7181 50 -76.7154 51 -76.3010 52 -76.5283 53 -76.7128 54 -76.7171 55 -76.5553 56 -76.5642 57 -76.7179 58 -76.7125 59 -39.8074 60 -40.0222 61 -40.0529 62 -39.7487 63 -40.2575 64 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-.501E+01 -.158E-03 -.134E-01 -.130E-02 0.193E+03 -.696E+03 -.192E+03 -.205E+03 0.701E+03 0.203E+03 0.121E+02 -.555E+01 -.114E+02 -.198E-01 -.271E-02 0.205E-01 -.205E+03 -.675E+03 0.210E+03 0.218E+03 0.678E+03 -.222E+03 -.123E+02 -.283E+01 0.116E+02 0.189E-01 0.584E-04 -.184E-01 ----------------------------------------------------------------------------------------------- -.742E+02 -.213E+00 0.413E+00 -.227E-12 0.205E-11 0.142E-12 0.742E+02 0.308E+00 -.415E+00 0.181E-04 -.136E+00 0.440E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49836 7.76906 0.68740 0.001792 -0.004817 0.003942 6.49803 9.75308 4.82019 -0.001286 -0.005141 0.001454 0.74945 7.76928 2.09534 -0.002178 -0.004996 -0.007361 0.74946 9.70067 3.44789 0.002080 -0.013057 0.000374 6.54022 13.69279 4.71555 -0.007576 -0.028745 -0.026626 0.78845 13.60142 3.34465 0.002907 0.008902 0.011953 6.51405 11.60376 0.70159 -0.008286 -0.006626 0.002488 6.47106 5.79704 4.79010 0.002981 0.000615 0.001341 0.75874 11.60337 2.09248 0.014759 0.000846 0.005046 0.72384 5.78031 3.40571 0.002806 0.002934 -0.004400 2.63835 16.63849 5.64829 0.030456 0.023181 0.049616 6.49827 7.78471 6.11514 0.002924 -0.002144 0.001412 6.50777 9.70461 10.17666 0.001358 -0.017868 -0.005079 0.75212 7.78804 7.51197 -0.002327 -0.005534 -0.005908 0.75849 9.75988 8.80122 0.005217 -0.001092 0.005094 6.51550 13.59819 10.28529 0.003676 0.000020 -0.011775 0.75811 13.69303 8.91730 0.000084 0.021497 -0.018620 6.51084 11.74759 6.10305 0.003511 0.005257 0.014691 6.47076 5.77835 10.21579 0.003738 0.006378 0.003514 0.75585 11.75312 7.51383 0.003788 0.015127 -0.001497 0.72364 5.79773 8.83142 0.002568 0.000268 0.000990 2.66496 7.76619 0.68855 0.001532 -0.000353 0.006436 2.66926 9.74745 4.81482 0.000163 0.007727 0.003708 4.58175 7.76720 2.09339 0.003630 -0.002912 -0.006726 4.58621 9.69998 3.44279 0.001136 -0.011479 -0.002629 2.72166 13.64649 4.69090 0.003421 -0.017389 0.000072 4.64004 13.59715 3.32963 -0.009657 0.004570 0.005652 2.67250 11.59471 0.71407 0.004333 0.005751 -0.015027 2.64055 5.79577 4.78940 0.002524 -0.003665 0.001053 4.60018 11.59951 2.08022 -0.010307 0.010566 0.019377 4.55584 5.77868 3.40403 0.002948 0.004111 -0.002911 2.66739 7.78253 6.11402 0.003127 -0.004244 0.003786 2.67039 9.70126 10.17976 0.002028 -0.006887 -0.000484 4.58264 7.78519 7.51280 0.001712 0.000323 -0.001282 4.58893 9.75343 8.80833 -0.002842 0.001638 0.000065 2.66626 13.58717 10.29969 -0.011663 0.005593 -0.001651 4.57863 13.64120 8.94061 -0.013214 -0.014392 0.010669 2.67459 11.73203 6.11083 -0.001256 0.018563 0.008124 2.63818 5.77669 10.21710 0.000590 0.001557 0.003530 4.59431 11.73641 7.50840 -0.001690 0.009220 -0.009191 4.55434 5.79664 8.83277 0.002512 -0.002683 0.000671 4.62126 16.65627 8.03709 -0.042030 0.033730 -0.064643 2.77349 15.02020 5.61257 0.002217 -0.054814 -0.003303 0.85160 14.93127 2.30971 0.005464 -0.002998 0.004403 2.55736 4.50061 5.86900 -0.000872 -0.003712 -0.000093 0.63982 4.47239 2.34090 -0.000063 0.001440 0.001063 2.76651 14.90751 0.50203 0.010507 -0.002455 -0.003413 0.84879 15.10559 8.05010 0.112595 -0.127745 0.024564 2.55533 4.46896 0.44472 0.000187 -0.000774 -0.002175 0.64134 4.50536 7.74800 -0.000842 0.001454 0.000513 6.45979 15.08515 5.61048 0.053909 0.069282 0.004769 4.70264 14.91658 2.28603 0.006905 -0.005971 0.004238 6.38803 4.50249 5.87058 -0.000213 0.000194 -0.000580 4.47217 4.46960 2.34050 0.000394 0.003083 0.001672 6.60427 14.92816 0.47972 -0.000409 -0.004481 -0.004769 4.53483 15.03524 8.05389 -0.015707 -0.047277 -0.001008 6.38829 4.47122 0.44428 0.000942 0.004249 -0.003330 4.47247 4.50486 7.74889 -0.000546 -0.002478 0.001034 0.08805 15.02260 1.65564 -0.006694 0.002917 0.000940 7.14900 4.41935 6.52239 0.003314 0.000448 0.000499 1.39827 4.38438 1.68854 0.002896 0.002721 0.000470 2.00296 15.02489 1.15119 -0.004721 -0.007066 -0.001168 0.10559 15.73656 8.03119 -0.132410 0.088277 0.001284 7.14632 4.38574 1.09762 0.001856 0.002320 -0.001180 1.40255 4.42042 7.09682 0.003555 0.002032 -0.000392 7.20002 15.72892 5.60719 -0.062196 -0.044974 -0.001276 3.92695 15.01813 1.64655 -0.002102 0.002981 0.001304 3.31786 4.41701 6.52113 0.003533 0.001644 0.001138 5.23033 4.38287 1.68769 0.001973 0.002589 0.000332 5.83761 15.02759 1.13258 -0.003573 0.009116 0.007615 3.31382 4.38268 1.09731 0.002459 0.001798 -0.000938 5.23380 4.42155 7.09748 0.002617 0.000251 -0.000244 3.49996 18.34911 6.94328 -0.011534 0.070221 0.008118 3.58014 17.31423 6.87832 -0.028401 -0.058088 0.024016 6.17838 17.01942 7.81075 -0.001878 0.012556 0.010827 3.00266 17.22874 4.21071 -0.002342 0.008802 -0.014243 4.30700 17.24090 9.48977 0.002392 -0.008459 -0.001306 1.06247 16.97139 5.80534 0.030338 0.007288 -0.014266 3.26332 20.09908 7.20022 0.012060 -0.005119 -0.014414 4.44509 20.16933 6.09157 0.014403 0.046397 -0.009952 ----------------------------------------------------------------------------------- total drift: -0.028367 -0.039988 0.002886 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4258180759 eV energy without entropy= -444.4049613408 energy(sigma->0) = -444.41886583 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.704 0.926 0.163 1.794 6 0.709 0.928 0.151 1.788 7 0.725 0.941 0.060 1.726 8 0.706 0.915 0.148 1.770 9 0.725 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.954 0.484 2.066 12 0.725 0.926 0.057 1.708 13 0.723 0.931 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 0.930 0.151 1.790 17 0.705 0.924 0.162 1.790 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.771 20 0.725 0.918 0.055 1.699 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.706 25 0.723 0.932 0.062 1.717 26 0.704 0.918 0.164 1.786 27 0.709 0.929 0.152 1.790 28 0.725 0.942 0.060 1.726 29 0.706 0.916 0.148 1.770 30 0.725 0.941 0.059 1.726 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 0.925 0.061 1.708 36 0.709 0.930 0.152 1.791 37 0.704 0.919 0.166 1.789 38 0.724 0.921 0.056 1.701 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.955 0.486 2.069 43 1.236 2.976 0.005 4.217 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.192 48 1.245 2.942 0.010 4.197 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.978 0.005 4.219 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.146 0.004 0.000 0.150 74 0.959 2.263 0.008 3.230 75 1.472 3.754 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.40 5.01 177.23 total amount of memory used by VASP MPI-rank0 810231. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9216. 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): 792.712 User time (sec): 790.477 System time (sec): 2.236 Elapsed time (sec): 792.934 Maximum memory used (kb): 1588108. Average memory used (kb): N/A Minor page faults: 173542 Major page faults: 0 Voluntary context switches: 9037