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 16:04:08 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 25 2.36 4 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 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37 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 2.37 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.345 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 14 2.37 34 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 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- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.098 0.541 0.823- 48 1.67 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- 18 2.37 15 2.38 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 24 2.36 2 2.36 23 2.36 26 0.356 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 0.600 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 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- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.347 0.537 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 0.464 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 1.62 56 1.63 74 1.69 43 0.364 0.593 0.518- 11 1.62 26 1.65 44 0.111 0.590 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 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.596 0.742- 63 0.97 17 1.67 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 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.211- 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 1.69 56 0.591 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.177 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 0.016 0.621 0.740- 48 0.97 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.433 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 0.725 0.640- 74 1.04 74 0.470 0.684 0.634- 73 1.04 42 1.69 11 1.69 75 0.808 0.672 0.721- 42 1.62 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.671 0.537- 11 1.62 79 0.423 0.793 0.667- 80 1.61 80 0.578 0.795 0.566- 79 1.61 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) 0.847826000 0.306661530 0.063429070 0.848040820 0.385030310 0.444735820 0.097689870 0.306686320 0.193198040 0.097970680 0.382916990 0.318094690 0.853435560 0.540655940 0.434798800 0.103427160 0.537170350 0.308924130 0.849292330 0.457994550 0.064938220 0.844257550 0.228855580 0.441946880 0.099150540 0.458174510 0.193100870 0.094279690 0.228207600 0.314253790 0.345476060 0.657305050 0.521114830 0.847733050 0.307307210 0.564248020 0.849068690 0.383021290 0.938963400 0.097823300 0.307377920 0.693089750 0.098929690 0.385281200 0.812089840 0.849357470 0.536807730 0.948685210 0.098376810 0.540582760 0.822590530 0.849739840 0.463891250 0.562989750 0.844200180 0.228108210 0.942712450 0.098633800 0.464107670 0.693355310 0.094212980 0.228869030 0.815015040 0.347623770 0.306612650 0.063442010 0.348374430 0.384871990 0.444413620 0.597736950 0.306553050 0.192988230 0.598451480 0.382757820 0.317781560 0.355655610 0.539135780 0.433229160 0.605134870 0.536921800 0.307382680 0.348738720 0.457867730 0.065545860 0.344410170 0.228764580 0.441901090 0.599589610 0.457922220 0.192450080 0.594346420 0.228094900 0.314041890 0.347894120 0.307203360 0.564256310 0.348453270 0.383017550 0.939224740 0.597834430 0.307394230 0.693275970 0.598746540 0.385222050 0.812620340 0.347174000 0.536533820 0.949898750 0.596577270 0.538937120 0.824530940 0.349091310 0.463457210 0.563788120 0.344056890 0.228060620 0.942800510 0.599610370 0.463666850 0.692773010 0.594113080 0.228860880 0.815149230 0.604143220 0.658097970 0.740898660 0.364162110 0.593409120 0.517919940 0.111459380 0.589532170 0.212956690 0.333400450 0.177636080 0.541587440 0.083210150 0.176555380 0.216022840 0.360969220 0.588579380 0.046082330 0.112332870 0.596478470 0.742045140 0.333167000 0.176435720 0.041096870 0.083403760 0.177863680 0.714970900 0.842700300 0.595770170 0.517371890 0.613608280 0.588796030 0.210500920 0.833357410 0.177784810 0.541786600 0.583386970 0.176407990 0.215907830 0.862005310 0.589152150 0.044416010 0.591454700 0.594049330 0.742692030 0.833412140 0.176506970 0.041074940 0.583333950 0.177886360 0.715030910 0.011677910 0.593064820 0.152596090 0.932654240 0.174517700 0.601972850 0.182236160 0.173092510 0.155851500 0.261270340 0.593138090 0.106048100 0.016287490 0.621416860 0.740095030 0.932330330 0.173155660 0.101393970 0.182752200 0.174531730 0.654874040 0.939902190 0.620852130 0.518366880 0.512428510 0.592828610 0.151369060 0.432618830 0.174362280 0.601814060 0.682324080 0.172998360 0.155639860 0.761958760 0.593189090 0.104718960 0.432211990 0.173010450 0.101273890 0.682697180 0.174607200 0.654911690 0.458220920 0.724911460 0.640086970 0.469587880 0.684022500 0.633563800 0.808156320 0.672226250 0.721496540 0.391427570 0.680019240 0.387626550 0.561989820 0.681122750 0.874881440 0.140336010 0.670706910 0.537419980 0.423178680 0.793394140 0.666548920 0.577752670 0.795454550 0.565570670 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) 0.84782600 0.30666153 0.06342907 0.84804082 0.38503031 0.44473582 0.09768987 0.30668632 0.19319804 0.09797068 0.38291699 0.31809469 0.85343556 0.54065594 0.43479880 0.10342716 0.53717035 0.30892413 0.84929233 0.45799455 0.06493822 0.84425755 0.22885558 0.44194688 0.09915054 0.45817451 0.19310087 0.09427969 0.22820760 0.31425379 0.34547606 0.65730505 0.52111483 0.84773305 0.30730721 0.56424802 0.84906869 0.38302129 0.93896340 0.09782330 0.30737792 0.69308975 0.09892969 0.38528120 0.81208984 0.84935747 0.53680773 0.94868521 0.09837681 0.54058276 0.82259053 0.84973984 0.46389125 0.56298975 0.84420018 0.22810821 0.94271245 0.09863380 0.46410767 0.69335531 0.09421298 0.22886903 0.81501504 0.34762377 0.30661265 0.06344201 0.34837443 0.38487199 0.44441362 0.59773695 0.30655305 0.19298823 0.59845148 0.38275782 0.31778156 0.35565561 0.53913578 0.43322916 0.60513487 0.53692180 0.30738268 0.34873872 0.45786773 0.06554586 0.34441017 0.22876458 0.44190109 0.59958961 0.45792222 0.19245008 0.59434642 0.22809490 0.31404189 0.34789412 0.30720336 0.56425631 0.34845327 0.38301755 0.93922474 0.59783443 0.30739423 0.69327597 0.59874654 0.38522205 0.81262034 0.34717400 0.53653382 0.94989875 0.59657727 0.53893712 0.82453094 0.34909131 0.46345721 0.56378812 0.34405689 0.22806062 0.94280051 0.59961037 0.46366685 0.69277301 0.59411308 0.22886088 0.81514923 0.60414322 0.65809797 0.74089866 0.36416211 0.59340912 0.51791994 0.11145938 0.58953217 0.21295669 0.33340045 0.17763608 0.54158744 0.08321015 0.17655538 0.21602284 0.36096922 0.58857938 0.04608233 0.11233287 0.59647847 0.74204514 0.33316700 0.17643572 0.04109687 0.08340376 0.17786368 0.71497090 0.84270030 0.59577017 0.51737189 0.61360828 0.58879603 0.21050092 0.83335741 0.17778481 0.54178660 0.58338697 0.17640799 0.21590783 0.86200531 0.58915215 0.04441601 0.59145470 0.59404933 0.74269203 0.83341214 0.17650697 0.04107494 0.58333395 0.17788636 0.71503091 0.01167791 0.59306482 0.15259609 0.93265424 0.17451770 0.60197285 0.18223616 0.17309251 0.15585150 0.26127034 0.59313809 0.10604810 0.01628749 0.62141686 0.74009503 0.93233033 0.17315566 0.10139397 0.18275220 0.17453173 0.65487404 0.93990219 0.62085213 0.51836688 0.51242851 0.59282861 0.15136906 0.43261883 0.17436228 0.60181406 0.68232408 0.17299836 0.15563986 0.76195876 0.59318909 0.10471896 0.43221199 0.17301045 0.10127389 0.68269718 0.17460720 0.65491169 0.45822092 0.72491146 0.64008697 0.46958788 0.68402250 0.63356380 0.80815632 0.67222625 0.72149654 0.39142757 0.68001924 0.38762655 0.56198982 0.68112275 0.87488144 0.14033601 0.67070691 0.53741998 0.42317868 0.79339414 0.66654892 0.57775267 0.79545455 0.56557067 position of ions in cartesian coordinates (Angst): 6.49697542 7.76657124 0.68739732 6.49862161 9.75135464 4.81971771 0.74860724 7.76719908 2.09373739 0.75075912 9.69783227 3.44727486 6.53996204 13.69276047 4.71202764 0.79257267 13.60448372 3.34789112 6.50821205 11.59926157 0.70375237 6.46963003 5.79604219 4.78949324 0.75980050 11.60381928 2.09268433 0.72247469 5.77963132 3.40565003 2.64741760 16.64703916 5.64745690 6.49626314 7.78292386 6.11490250 6.50649828 9.70047379 10.17579050 0.74962973 7.78471468 7.51119382 0.75810811 9.75770873 8.80082874 6.50871123 13.59529993 10.28114828 0.75387133 13.69090710 8.91462745 6.51164137 11.74860258 6.10126630 6.46919040 5.77711415 10.21641993 0.75584067 11.75408367 7.51407177 0.72196349 5.79638283 8.83252989 2.66387571 7.76533330 0.68753756 2.66962809 9.74734499 4.81622595 4.58051802 7.76382385 2.09146363 4.58599354 9.69380110 3.44388139 2.72542450 13.65426059 4.69501705 4.63720902 13.59818889 3.33118602 2.67241969 11.59604970 0.71033753 2.63924957 5.79373751 4.78899701 4.59471514 11.59742973 2.08563155 4.55453605 5.77677706 3.40335361 2.66594743 7.78029374 6.11499234 2.67023225 9.70037907 10.17862271 4.58126502 7.78512775 7.51321194 4.58825461 9.75621068 8.80657791 2.66042908 13.58836283 10.29429973 4.57163128 13.64922929 8.93565617 2.67512162 11.73760999 6.10991844 2.63654235 5.77590887 10.21737426 4.59487423 11.74291938 7.50776123 4.55274794 5.79617642 8.83398414 4.62960991 16.66712081 8.02931141 2.79061067 15.02879805 5.61283305 0.85412437 14.93060964 2.30786702 2.55488099 4.49884689 5.86932390 0.63764770 4.47147686 2.34109568 2.76614323 14.90647909 0.49940619 0.86081802 15.10653303 8.04173611 2.55309204 4.46844633 0.44537747 0.63913135 4.50461113 7.74832554 6.45769667 15.08859448 5.60689369 4.70214161 14.91196601 2.28125320 6.38610117 4.50261366 5.87148225 4.47055269 4.46774404 2.33984929 6.60563289 14.92098518 0.48134785 4.53237651 15.04501214 8.04874663 6.38652057 4.47025082 0.44513980 4.47014639 4.50518553 7.74897588 0.08948899 15.02007824 1.65372350 7.14702271 4.41987017 6.52373629 1.39649392 4.38377553 1.68900323 2.00214074 15.02193389 1.14927083 0.12481266 15.73812768 8.02060226 7.14454055 4.38537488 1.09883282 1.40044838 4.42022550 7.09704024 7.20256447 15.72382521 5.61767665 3.92679091 15.01409594 1.64042586 3.31520136 4.41593398 6.52201544 5.22871766 4.38139107 1.68670963 5.83896617 15.02322553 1.13486660 3.31208370 4.38169726 1.09753148 5.23157676 4.42213687 7.09744826 3.51139273 18.35925262 6.93678892 3.59849888 17.32369064 6.86609563 6.19298270 17.02493645 7.81904559 2.99954861 17.22230328 4.20080971 4.30658419 17.25025099 9.48131763 1.07540888 16.98645734 5.82416005 3.24286054 20.09365867 7.22356395 4.42737649 20.14584102 6.12923640 -------------------------------------------------------------------------------------------------------- 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 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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 2352 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088423E+04 (-0.1160615E+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 = 21721.46274696 -Hartree energ DENC = -35905.40118436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70074326 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00312018 eigenvalues EBANDS = -537.43023957 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.42253936 eV energy without entropy = 2088.41941918 energy(sigma->0) = 2088.42149930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229616E+04 (-0.2142124E+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 = 21721.46274696 -Hartree energ DENC = -35905.40118436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70074326 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00662294 eigenvalues EBANDS = -2767.04980066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.19351898 eV energy without entropy = -141.20014192 energy(sigma->0) = -141.19572662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3206576E+03 (-0.3171602E+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 = 21721.46274696 -Hartree energ DENC = -35905.40118436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70074326 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00517097 eigenvalues EBANDS = -3087.69560084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.85111307 eV energy without entropy = -461.84594210 energy(sigma->0) = -461.84938941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1334922E+02 (-0.1315279E+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 = 21721.46274696 -Hartree energ DENC = -35905.40118436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70074326 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01723380 eigenvalues EBANDS = -3101.03275859 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.20033365 eV energy without entropy = -475.18309984 energy(sigma->0) = -475.19458904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4963664E+00 (-0.4948660E+00) number of electron 325.9999967 magnetization augmentation part 12.3740196 magnetization Broyden mixing: rms(total) = 0.43490E+01 rms(broyden)= 0.43459E+01 rms(prec ) = 0.45578E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -35905.40118436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70074326 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00897220 eigenvalues EBANDS = -3101.53738660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.69670006 eV energy without entropy = -475.68772785 energy(sigma->0) = -475.69370932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1697790E+02 (-0.2411456E+02) number of electron 325.9999923 magnetization augmentation part 7.8852186 magnetization Broyden mixing: rms(total) = 0.41075E+01 rms(broyden)= 0.41055E+01 rms(prec ) = 0.45016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5405 0.5405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36289.64978800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.15827397 PAW double counting = 19953.42994067 -19285.11288736 entropy T*S EENTRO = 0.04384804 eigenvalues EBANDS = -2720.93280967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.71880118 eV energy without entropy = -458.76264923 energy(sigma->0) = -458.73341720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1780 total energy-change (2. order) : 0.8814532E+01 (-0.4240635E+01) number of electron 325.9999986 magnetization augmentation part 9.4170576 magnetization Broyden mixing: rms(total) = 0.19949E+01 rms(broyden)= 0.19924E+01 rms(prec ) = 0.20927E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7719 1.1537 0.3900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36330.96244914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53031119 PAW double counting = 23595.06647552 -22924.67329794 entropy T*S EENTRO = -0.02963524 eigenvalues EBANDS = -2671.18029450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.90426894 eV energy without entropy = -449.87463370 energy(sigma->0) = -449.89439052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.4500615E+01 (-0.8627191E+00) number of electron 325.9999981 magnetization augmentation part 9.5170132 magnetization Broyden mixing: rms(total) = 0.11355E+01 rms(broyden)= 0.11353E+01 rms(prec ) = 0.12352E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 0.4274 0.9348 1.9951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36374.97693882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.08406605 PAW double counting = 29023.11672727 -28353.49673781 entropy T*S EENTRO = -0.01368599 eigenvalues EBANDS = -2626.46170532 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40365346 eV energy without entropy = -445.38996747 energy(sigma->0) = -445.39909146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1157731E+01 (-0.2531969E+01) number of electron 325.9999932 magnetization augmentation part 8.8951871 magnetization Broyden mixing: rms(total) = 0.99149E+00 rms(broyden)= 0.98393E+00 rms(prec ) = 0.10310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9176 1.9993 0.9646 0.3960 0.3105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36410.64485706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49746597 PAW double counting = 34691.78294586 -34023.23870764 entropy T*S EENTRO = 0.02703942 eigenvalues EBANDS = -2597.32989194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.56138423 eV energy without entropy = -446.58842364 energy(sigma->0) = -446.57039737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5316120E+00 (-0.1420796E+00) number of electron 325.9999933 magnetization augmentation part 8.8615746 magnetization Broyden mixing: rms(total) = 0.88944E+00 rms(broyden)= 0.88917E+00 rms(prec ) = 0.93602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 1.7278 0.9782 0.4372 0.8752 0.8752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36410.93202232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.63598913 PAW double counting = 34832.19466862 -34163.44904690 entropy T*S EENTRO = 0.02933655 eigenvalues EBANDS = -2596.85331842 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02977218 eV energy without entropy = -446.05910873 energy(sigma->0) = -446.03955103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1201614E+01 (-0.2014949E+00) number of electron 325.9999938 magnetization augmentation part 8.9747113 magnetization Broyden mixing: rms(total) = 0.54701E+00 rms(broyden)= 0.54674E+00 rms(prec ) = 0.58395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 1.8069 1.8069 1.2602 0.8634 0.4436 0.5826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36405.20254748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.75575657 PAW double counting = 33905.70029339 -33236.19307695 entropy T*S EENTRO = 0.00324620 eigenvalues EBANDS = -2601.23645113 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.82815823 eV energy without entropy = -444.83140444 energy(sigma->0) = -444.82924030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.2595655E+00 (-0.7697589E+00) number of electron 325.9999999 magnetization augmentation part 9.7610495 magnetization Broyden mixing: rms(total) = 0.14064E+01 rms(broyden)= 0.13955E+01 rms(prec ) = 0.15376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 2.3508 1.0831 1.0831 0.8427 0.8427 0.4242 0.3437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36416.95889121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.90081009 PAW double counting = 33898.15639629 -33228.23365202 entropy T*S EENTRO = 0.01795411 eigenvalues EBANDS = -2590.31496212 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08772370 eV energy without entropy = -445.10567780 energy(sigma->0) = -445.09370840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.6308156E+00 (-0.6151075E+00) number of electron 325.9999939 magnetization augmentation part 9.0123220 magnetization Broyden mixing: rms(total) = 0.37789E+00 rms(broyden)= 0.34959E+00 rms(prec ) = 0.38847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9288 2.3733 1.1366 1.1366 0.7432 0.7432 0.6071 0.4440 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36416.80579281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00523313 PAW double counting = 34686.49571006 -34016.87778715 entropy T*S EENTRO = 0.00715986 eigenvalues EBANDS = -2590.62605239 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45690814 eV energy without entropy = -444.46406800 energy(sigma->0) = -444.45929476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5155390E-01 (-0.1363031E-01) number of electron 325.9999939 magnetization augmentation part 8.9934178 magnetization Broyden mixing: rms(total) = 0.33819E+00 rms(broyden)= 0.33697E+00 rms(prec ) = 0.37684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 2.3327 1.1637 1.1637 0.8519 0.8519 0.7108 0.7108 0.4209 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36419.74096789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94575926 PAW double counting = 34706.91106650 -34037.29092811 entropy T*S EENTRO = 0.02024873 eigenvalues EBANDS = -2587.69826170 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50846204 eV energy without entropy = -444.52871077 energy(sigma->0) = -444.51521162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1135682E+00 (-0.1781054E-02) number of electron 325.9999945 magnetization augmentation part 9.0788275 magnetization Broyden mixing: rms(total) = 0.15540E+00 rms(broyden)= 0.15487E+00 rms(prec ) = 0.17412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0327 2.3904 1.5701 1.5701 0.9335 0.9335 0.8160 0.8160 0.4277 0.5628 0.3072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36423.94019865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98063394 PAW double counting = 34711.37003506 -34041.72236454 entropy T*S EENTRO = -0.02525339 eigenvalues EBANDS = -2583.40236742 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39489383 eV energy without entropy = -444.36964044 energy(sigma->0) = -444.38647604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5123053E-05 (-0.1147249E-02) number of electron 325.9999948 magnetization augmentation part 9.1170040 magnetization Broyden mixing: rms(total) = 0.82597E-01 rms(broyden)= 0.81900E-01 rms(prec ) = 0.91581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0923 2.5828 1.7963 1.7963 0.8497 0.8497 1.0537 0.8410 0.7554 0.7554 0.4272 0.3079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36428.33302861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08065502 PAW double counting = 34781.02114886 -34111.38813932 entropy T*S EENTRO = -0.02876801 eigenvalues EBANDS = -2579.09138808 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39489896 eV energy without entropy = -444.36613095 energy(sigma->0) = -444.38530962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1022808E-01 (-0.8932876E-02) number of electron 325.9999952 magnetization augmentation part 9.1611331 magnetization Broyden mixing: rms(total) = 0.44490E-01 rms(broyden)= 0.42100E-01 rms(prec ) = 0.46188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1104 2.3793 2.3265 1.5344 1.5344 0.8872 0.8872 0.8887 0.8887 0.6315 0.6315 0.4271 0.3080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36434.70337851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23065869 PAW double counting = 34865.37936140 -34195.76616389 entropy T*S EENTRO = -0.01880110 eigenvalues EBANDS = -2572.87142480 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40512704 eV energy without entropy = -444.38632594 energy(sigma->0) = -444.39886001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.7224565E-02 (-0.3541328E-03) number of electron 325.9999951 magnetization augmentation part 9.1550811 magnetization Broyden mixing: rms(total) = 0.25283E-01 rms(broyden)= 0.25258E-01 rms(prec ) = 0.27634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0754 2.6095 1.9427 1.4975 1.4975 0.9693 0.9693 0.8868 0.8868 0.6667 0.6667 0.6524 0.4271 0.3080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36435.64518616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23913148 PAW double counting = 34864.13103873 -34194.52151591 entropy T*S EENTRO = -0.01961469 eigenvalues EBANDS = -2571.94082623 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41235160 eV energy without entropy = -444.39273692 energy(sigma->0) = -444.40581338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2948505E-03 (-0.1261947E-03) number of electron 325.9999951 magnetization augmentation part 9.1486400 magnetization Broyden mixing: rms(total) = 0.11342E-01 rms(broyden)= 0.11308E-01 rms(prec ) = 0.12693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 2.4748 2.0592 1.6252 1.6252 1.0520 1.0520 1.0548 1.0548 0.8333 0.8333 0.6468 0.6468 0.4271 0.3080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36436.65364002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27201108 PAW double counting = 34883.22187262 -34213.62457818 entropy T*S EENTRO = -0.02054875 eigenvalues EBANDS = -2570.95238437 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41264646 eV energy without entropy = -444.39209771 energy(sigma->0) = -444.40579687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1017951E-02 (-0.3222548E-04) number of electron 325.9999951 magnetization augmentation part 9.1471997 magnetization Broyden mixing: rms(total) = 0.62410E-02 rms(broyden)= 0.62231E-02 rms(prec ) = 0.73656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 2.4497 1.9915 1.9915 1.4817 1.4817 1.3144 1.0901 0.9347 0.9347 0.8008 0.8008 0.6409 0.6409 0.4271 0.3080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36437.65194064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28612912 PAW double counting = 34883.82832745 -34214.23116935 entropy T*S EENTRO = -0.02076418 eigenvalues EBANDS = -2569.96886797 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41366441 eV energy without entropy = -444.39290022 energy(sigma->0) = -444.40674301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.9793182E-03 (-0.1703715E-04) number of electron 325.9999951 magnetization augmentation part 9.1468802 magnetization Broyden mixing: rms(total) = 0.64113E-02 rms(broyden)= 0.64087E-02 rms(prec ) = 0.72681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2130 3.2231 2.5150 1.8487 1.8487 0.9501 0.9501 1.1553 1.1553 1.0204 1.0204 0.8406 0.8406 0.6520 0.6520 0.4271 0.3080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36438.50636794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29710349 PAW double counting = 34880.22272664 -34210.62618138 entropy T*S EENTRO = -0.02083716 eigenvalues EBANDS = -2569.12570854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41464372 eV energy without entropy = -444.39380657 energy(sigma->0) = -444.40769800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.8832357E-03 (-0.2248560E-04) number of electron 325.9999951 magnetization augmentation part 9.1492182 magnetization Broyden mixing: rms(total) = 0.10697E-01 rms(broyden)= 0.10685E-01 rms(prec ) = 0.11879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 2.9699 2.2562 1.7853 1.7853 1.5032 1.0407 1.0407 1.1060 1.1060 0.8492 0.8492 0.8154 0.8154 0.6452 0.6452 0.4271 0.3080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36439.42701400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30432220 PAW double counting = 34878.27338017 -34208.67903642 entropy T*S EENTRO = -0.02036821 eigenvalues EBANDS = -2568.21143186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41552696 eV energy without entropy = -444.39515875 energy(sigma->0) = -444.40873756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2837292E-04 (-0.9346343E-05) number of electron 325.9999951 magnetization augmentation part 9.1455820 magnetization Broyden mixing: rms(total) = 0.28008E-02 rms(broyden)= 0.26704E-02 rms(prec ) = 0.30099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1765 2.9341 2.1821 2.0399 2.0399 1.3396 1.3396 0.9499 0.9499 1.0959 0.9254 0.9254 0.8256 0.8256 0.7686 0.6502 0.6502 0.4271 0.3080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36439.49590853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30734259 PAW double counting = 34880.64221720 -34211.05003960 entropy T*S EENTRO = -0.02122398 eigenvalues EBANDS = -2568.14256418 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41555533 eV energy without entropy = -444.39433136 energy(sigma->0) = -444.40848067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3384478E-03 (-0.2661199E-05) number of electron 325.9999951 magnetization augmentation part 9.1446394 magnetization Broyden mixing: rms(total) = 0.16408E-02 rms(broyden)= 0.16161E-02 rms(prec ) = 0.18841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 3.0948 2.6866 2.6866 1.7462 1.7462 1.3768 1.0127 1.0127 1.1375 1.1375 0.8922 0.8922 0.3080 0.4271 0.8350 0.8350 0.8415 0.6501 0.6501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36439.77911594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31053232 PAW double counting = 34882.45637783 -34212.86465928 entropy T*S EENTRO = -0.02135733 eigenvalues EBANDS = -2567.86229254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41589378 eV energy without entropy = -444.39453645 energy(sigma->0) = -444.40877467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.5248369E-03 (-0.1317750E-04) number of electron 325.9999951 magnetization augmentation part 9.1424340 magnetization Broyden mixing: rms(total) = 0.39513E-02 rms(broyden)= 0.39305E-02 rms(prec ) = 0.43193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 3.5704 2.6669 2.3795 2.3795 1.4809 1.4809 1.0009 1.0009 1.1565 1.1565 0.9430 0.9430 0.9700 0.8186 0.8186 0.3080 0.4271 0.6495 0.6495 0.6962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36440.48378366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31785634 PAW double counting = 34887.32398295 -34217.73321576 entropy T*S EENTRO = -0.02168173 eigenvalues EBANDS = -2567.16419792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41641862 eV energy without entropy = -444.39473688 energy(sigma->0) = -444.40919137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5768516E-04 (-0.2584916E-05) number of electron 325.9999951 magnetization augmentation part 9.1447224 magnetization Broyden mixing: rms(total) = 0.12923E-02 rms(broyden)= 0.12344E-02 rms(prec ) = 0.13923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 5.2189 2.7194 2.3472 2.0313 2.0313 1.3453 1.3453 1.0488 1.0488 1.0143 1.0143 0.3080 0.4271 0.9888 0.8360 0.8360 0.8800 0.8800 0.6476 0.6476 0.7077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36440.56355943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31333476 PAW double counting = 34883.46575397 -34213.87356062 entropy T*S EENTRO = -0.02128201 eigenvalues EBANDS = -2567.08178415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41647630 eV energy without entropy = -444.39519429 energy(sigma->0) = -444.40938230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.6482265E-04 (-0.3106836E-05) number of electron 325.9999951 magnetization augmentation part 9.1443976 magnetization Broyden mixing: rms(total) = 0.10310E-02 rms(broyden)= 0.10249E-02 rms(prec ) = 0.10960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 5.6554 2.7454 2.3813 2.0583 2.0583 1.3994 1.3994 1.0178 1.0178 0.9890 0.9890 1.0089 0.9311 0.9311 0.8264 0.8264 0.3080 0.4271 0.6458 0.6458 0.6841 0.6841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36440.72693183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31478525 PAW double counting = 34883.13502247 -34213.54309070 entropy T*S EENTRO = -0.02143401 eigenvalues EBANDS = -2566.91951347 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41654113 eV energy without entropy = -444.39510711 energy(sigma->0) = -444.40939645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2018357E-04 (-0.3556990E-06) number of electron 325.9999951 magnetization augmentation part 9.1447043 magnetization Broyden mixing: rms(total) = 0.48103E-03 rms(broyden)= 0.47647E-03 rms(prec ) = 0.52527E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 6.1897 2.6262 2.6262 2.5739 1.5886 1.5886 1.0135 1.0135 1.2814 1.2814 0.9860 0.9860 1.1668 1.1668 0.8304 0.8304 0.3080 0.4271 0.8194 0.8194 0.6467 0.6467 0.6695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36440.76882340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31461182 PAW double counting = 34882.42992612 -34212.83740819 entropy T*S EENTRO = -0.02136066 eigenvalues EBANDS = -2566.87812817 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41656131 eV energy without entropy = -444.39520065 energy(sigma->0) = -444.40944109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.2734255E-04 (-0.9350034E-06) number of electron 325.9999951 magnetization augmentation part 9.1454533 magnetization Broyden mixing: rms(total) = 0.19460E-02 rms(broyden)= 0.19379E-02 rms(prec ) = 0.21627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 6.6133 2.7551 2.7551 2.6844 1.7175 1.7175 1.2773 1.2773 1.0101 1.0101 0.9774 0.9774 0.3080 0.4271 1.0032 1.0032 1.0078 0.8160 0.8160 0.8522 0.8522 0.6466 0.6466 0.7510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36440.80569761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31361267 PAW double counting = 34880.80156579 -34211.20790339 entropy T*S EENTRO = -0.02120158 eigenvalues EBANDS = -2566.84158570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41658865 eV energy without entropy = -444.39538707 energy(sigma->0) = -444.40952146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.8179915E-05 (-0.1627360E-06) number of electron 325.9999951 magnetization augmentation part 9.1454533 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.46274696 -Hartree energ DENC = -36440.81123623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31343334 PAW double counting = 34880.51063389 -34210.91700415 entropy T*S EENTRO = -0.02129719 eigenvalues EBANDS = -2566.83574765 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41659683 eV energy without entropy = -444.39529964 energy(sigma->0) = -444.40949777 -------------------------------------------------------------------------------------------------------- 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 -89.5649 2 -89.6153 3 -89.5662 4 -89.5785 5 -89.7053 6 -89.7294 7 -89.4424 8 -89.9116 9 -89.4477 10 -89.9038 11 -90.5541 12 -89.5403 13 -89.5796 14 -89.5423 15 -89.6201 16 -89.7094 17 -89.7153 18 -89.5535 19 -89.9022 20 -89.5596 21 -89.9121 22 -89.5639 23 -89.6233 24 -89.5646 25 -89.5776 26 -89.8577 27 -89.6809 28 -89.4218 29 -89.9136 30 -89.4262 31 -89.9036 32 -89.5433 33 -89.5785 34 -89.5445 35 -89.6260 36 -89.6677 37 -89.8438 38 -89.5845 39 -89.9029 40 -89.5833 41 -89.9120 42 -90.5320 43 -76.5659 44 -76.5721 45 -76.7061 46 -76.7107 47 -76.5047 48 -76.2999 49 -76.7110 50 -76.7078 51 -76.2932 52 -76.5200 53 -76.7043 54 -76.7081 55 -76.5340 56 -76.5380 57 -76.7094 58 -76.7051 59 -39.7839 60 -40.0112 61 -40.0442 62 -39.7282 63 -40.2964 64 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-.563E+01 -.538E-03 -.138E-01 -.151E-02 0.197E+03 -.700E+03 -.193E+03 -.210E+03 0.706E+03 0.205E+03 0.125E+02 -.563E+01 -.117E+02 -.199E-01 -.214E-02 0.200E-01 -.209E+03 -.680E+03 0.211E+03 0.222E+03 0.683E+03 -.223E+03 -.127E+02 -.281E+01 0.118E+02 0.206E-01 -.872E-04 -.198E-01 ----------------------------------------------------------------------------------------------- -.744E+02 -.142E+01 0.738E+00 0.568E-13 0.114E-12 0.000E+00 0.744E+02 0.152E+01 -.766E+00 0.543E-03 -.144E+00 0.225E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49698 7.76657 0.68740 0.002155 -0.000838 0.001022 6.49862 9.75135 4.81972 0.002359 0.001573 0.005745 0.74861 7.76720 2.09374 0.000465 0.001285 0.000622 0.75076 9.69783 3.44727 0.001490 0.006861 -0.003185 6.53996 13.69276 4.71203 0.004510 0.029188 0.023268 0.79257 13.60448 3.34789 -0.015006 -0.001587 -0.020092 6.50821 11.59926 0.70375 0.009624 0.017257 -0.007894 6.46963 5.79604 4.78949 -0.000376 -0.001417 0.004982 0.75980 11.60382 2.09268 -0.001899 0.009033 0.004128 0.72247 5.77963 3.40565 0.001625 -0.001598 -0.004825 2.64742 16.64704 5.64746 0.017834 -0.039723 -0.000007 6.49626 7.78292 6.11490 0.000180 0.002213 -0.000614 6.50650 9.70047 10.17579 -0.000901 0.006299 0.004661 0.74963 7.78471 7.51119 0.002377 0.005533 -0.000065 0.75811 9.75771 8.80083 0.001097 0.007757 -0.004634 6.50871 13.59530 10.28115 0.016043 0.009153 0.022905 0.75387 13.69091 8.91463 0.002239 0.158582 -0.089673 6.51164 11.74860 6.10127 -0.000811 -0.001436 0.016638 6.46919 5.77711 10.21642 0.000181 -0.001340 0.004848 0.75584 11.75408 7.51407 0.003668 -0.015985 -0.026274 0.72196 5.79638 8.83253 0.000619 -0.001538 -0.004532 2.66388 7.76533 0.68754 0.002833 0.001032 0.005319 2.66963 9.74734 4.81623 -0.006162 0.010523 0.011164 4.58052 7.76382 2.09146 -0.001237 0.000991 0.001129 4.58599 9.69380 3.44388 -0.002934 0.009892 -0.004513 2.72542 13.65426 4.69502 -0.014348 -0.028706 -0.015744 4.63721 13.59819 3.33119 0.020421 -0.013059 -0.027591 2.67242 11.59605 0.71034 -0.006562 -0.000625 0.005317 2.63925 5.79374 4.78900 0.000471 0.001711 0.005875 4.59472 11.59743 2.08563 0.006258 0.008400 -0.007256 4.55454 5.77678 3.40335 0.000254 -0.001976 -0.002843 2.66595 7.78029 6.11499 0.003595 0.009340 -0.004187 2.67023 9.70038 10.17862 0.001131 0.000213 0.002152 4.58127 7.78513 7.51321 0.000267 0.002014 0.002257 4.58825 9.75621 8.80658 -0.001158 -0.004866 -0.002567 2.66043 13.58836 10.29430 0.014918 0.004235 0.032320 4.57163 13.64923 8.93566 0.016248 0.025837 -0.007514 2.67512 11.73761 6.10992 -0.000095 -0.017015 0.013269 2.63654 5.77591 10.21737 0.000473 -0.001873 0.003953 4.59487 11.74292 7.50776 -0.005642 -0.024246 -0.019933 4.55275 5.79618 8.83398 0.002510 -0.000038 -0.006428 4.62961 16.66712 8.02931 0.069385 -0.051213 0.040603 2.79061 15.02880 5.61283 -0.049102 -0.043595 0.011655 0.85412 14.93061 2.30787 -0.004395 0.002223 0.002370 2.55488 4.49885 5.86932 0.003889 0.000320 -0.000577 0.63765 4.47148 2.34110 0.003738 -0.001392 -0.000173 2.76614 14.90648 0.49941 -0.013245 -0.005065 -0.002669 0.86082 15.10653 8.04174 0.266680 -0.422415 0.109585 2.55309 4.46845 0.44538 0.003243 -0.001221 -0.000754 0.63913 4.50461 7.74833 0.003517 -0.001721 0.000175 6.45770 15.08859 5.60689 -0.005873 -0.028910 -0.018308 4.70214 14.91197 2.28125 -0.006473 0.007525 0.002699 6.38610 4.50261 5.87148 0.003060 -0.002183 -0.000686 4.47055 4.46774 2.33985 0.002784 -0.001101 0.000852 6.60563 14.92099 0.48135 -0.012349 0.002187 -0.006411 4.53238 15.04501 8.04875 0.008687 -0.056250 0.025704 6.38652 4.47025 0.44514 0.003084 -0.001708 -0.001037 4.47015 4.50519 7.74898 0.003506 -0.001890 0.000285 0.08949 15.02008 1.65372 0.004090 -0.006884 0.011167 7.14702 4.41987 6.52374 0.000309 0.000724 -0.002631 1.39649 4.38378 1.68900 -0.000256 0.001480 0.000606 2.00214 15.02193 1.14927 0.007961 0.001008 -0.000992 0.12481 15.73813 8.02060 -0.320538 0.246751 0.008621 7.14454 4.38537 1.09883 0.000040 0.001640 -0.002493 1.40045 4.42023 7.09704 0.000698 0.000534 0.000662 7.20256 15.72383 5.61768 -0.004664 0.002130 -0.011913 3.92679 15.01410 1.64043 0.003559 -0.001825 0.011613 3.31520 4.41593 6.52202 0.000977 0.002561 -0.002070 5.22872 4.38139 1.68671 0.000111 0.002660 0.002262 5.83897 15.02323 1.13487 0.005870 -0.001611 -0.007152 3.31208 4.38170 1.09753 -0.000002 0.002014 -0.001230 5.23158 4.42214 7.09745 0.000418 0.000616 0.001658 3.51139 18.35925 6.93679 -0.008002 -0.016876 0.004225 3.59850 17.32369 6.86610 -0.035034 0.076244 0.019992 6.19298 17.02494 7.81905 -0.084108 -0.008800 -0.000896 2.99955 17.22230 4.20081 -0.011006 0.044452 -0.011391 4.30658 17.25025 9.48132 0.007552 0.002003 -0.016504 1.07541 16.98646 5.82416 0.036657 -0.012204 -0.050587 3.24286 20.09366 7.22356 -0.078148 0.016488 0.068681 4.42738 20.14584 6.12924 0.114667 0.082248 -0.096142 ----------------------------------------------------------------------------------- total drift: -0.028821 -0.037325 -0.025721 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4165968311 eV energy without entropy= -444.3952996426 energy(sigma->0) = -444.40949777 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.061 1.708 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.717 5 0.705 0.925 0.162 1.792 6 0.709 0.927 0.150 1.787 7 0.725 0.939 0.059 1.723 8 0.706 0.916 0.148 1.770 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.772 11 0.628 0.955 0.485 2.068 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.923 0.060 1.707 16 0.709 0.928 0.151 1.788 17 0.705 0.922 0.159 1.786 18 0.725 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.725 0.918 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.919 0.165 1.788 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.940 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 1.707 36 0.709 0.930 0.152 1.791 37 0.704 0.919 0.165 1.788 38 0.724 0.920 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.954 0.485 2.066 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 4.191 48 1.245 2.942 0.010 4.197 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.936 0.009 4.192 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 2.977 0.005 4.217 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 0.150 0.006 0.000 0.156 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 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 0.145 0.004 0.000 0.150 74 0.959 2.265 0.008 3.232 75 1.472 3.753 0.005 5.230 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 5.230 79 1.504 3.557 0.004 5.064 80 1.505 3.545 0.004 5.055 -------------------------------------------------- tot 61.82 110.39 5.00 177.21 total amount of memory used by VASP MPI-rank0 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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): 806.900 User time (sec): 805.048 System time (sec): 1.852 Elapsed time (sec): 806.914 Maximum memory used (kb): 1591676. Average memory used (kb): N/A Minor page faults: 168110 Major page faults: 0 Voluntary context switches: 8510