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 18:31:36 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 0.849 0.385 0.445- 12 2.35 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 3 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.68 26 2.35 5 2.35 9 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38 11 0.337 0.656 0.526- 76 1.60 78 1.62 43 1.62 74 1.68 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.100 0.541 0.823- 48 1.65 36 2.35 16 2.35 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39 21 0.095 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 0.445- 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 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.35 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39 30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.37 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.35 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.62 74 1.68 43 0.359 0.592 0.519- 11 1.62 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.122 0.598 0.748- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.594 0.594 0.744- 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 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.023 0.622 0.738- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.519- 51 0.98 67 0.513 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 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.455 0.724 0.640- 74 1.05 74 0.460 0.683 0.639- 73 1.05 42 1.68 11 1.68 75 0.802 0.674 0.721- 42 1.61 76 0.376 0.680 0.392- 11 1.60 77 0.561 0.681 0.877- 42 1.60 78 0.131 0.669 0.543- 11 1.62 79 0.439 0.792 0.656- 80 1.64 80 0.573 0.782 0.541- 79 1.64 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) 0.848223900 0.306919470 0.063211200 0.848529240 0.385142020 0.444848060 0.098079340 0.306868180 0.193033880 0.098311180 0.383137980 0.317845870 0.854643760 0.540997150 0.435681270 0.103196570 0.537374090 0.308225330 0.849957470 0.458539760 0.064711170 0.844676610 0.229110550 0.442055600 0.099521300 0.458434260 0.193105780 0.094616890 0.228394390 0.314131240 0.336793840 0.656196890 0.525617710 0.848477150 0.307533080 0.564456640 0.849130020 0.383446060 0.939088910 0.098551920 0.307865770 0.693522840 0.099325530 0.385993200 0.812159630 0.850124820 0.537284920 0.948581490 0.100167080 0.541456630 0.822854660 0.850079810 0.464043170 0.562877580 0.844739460 0.228339060 0.942650240 0.098855270 0.464884490 0.693269980 0.094801440 0.229152260 0.814981610 0.348054210 0.306897550 0.063242900 0.348483520 0.385155500 0.444693230 0.598121910 0.306845150 0.192872870 0.598727960 0.383066560 0.317760040 0.355004480 0.538930200 0.432516170 0.606141050 0.537652560 0.307956500 0.349665720 0.458197140 0.066051280 0.344727880 0.228988620 0.441976420 0.600549420 0.458569550 0.193239700 0.594699130 0.228437490 0.314061960 0.348383270 0.307472020 0.564269770 0.349051710 0.383448260 0.939454000 0.598380110 0.307730580 0.693427920 0.598971580 0.385648060 0.812245870 0.347759320 0.536581270 0.950777840 0.596861980 0.538795770 0.825016760 0.348984140 0.463654550 0.563585530 0.344717860 0.228315000 0.942740440 0.599631310 0.463898430 0.692151700 0.594714460 0.229112440 0.814950850 0.600325010 0.657702430 0.742765550 0.358622710 0.592450740 0.519316360 0.111520550 0.589705200 0.212397470 0.333835250 0.177740280 0.541308620 0.083581010 0.176714640 0.216014660 0.361952420 0.588707210 0.046361380 0.121645020 0.597748020 0.747761750 0.333673750 0.176711970 0.041046200 0.083857170 0.178227590 0.714757660 0.848155880 0.594824160 0.522115470 0.613822200 0.589550430 0.211279300 0.833698890 0.177940840 0.541572250 0.583784020 0.176755640 0.215968170 0.861589450 0.589523810 0.044448790 0.593859820 0.593624280 0.743596620 0.833810180 0.176760150 0.041007280 0.583743420 0.178137850 0.714894810 0.011813780 0.593141500 0.151979990 0.932973050 0.174689290 0.601757860 0.182580450 0.173279870 0.155825960 0.262064300 0.593358750 0.106009070 0.023110620 0.621893550 0.737943960 0.932738670 0.173365700 0.101287460 0.183215140 0.174832690 0.654686900 0.941932010 0.621167870 0.519450400 0.512861720 0.593309110 0.151898370 0.433017220 0.174460060 0.601542880 0.682723980 0.173340530 0.155731610 0.761970120 0.593665810 0.104881750 0.432643940 0.173305220 0.101269720 0.683078890 0.174815750 0.654777770 0.454703700 0.723838620 0.640446020 0.459958310 0.682587030 0.638558780 0.801912780 0.673893700 0.721387950 0.375558340 0.680375630 0.391696840 0.560787780 0.680797700 0.877118350 0.131291940 0.669209610 0.543155880 0.438560410 0.792201140 0.655807210 0.572635080 0.781569890 0.540521830 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) 0.84822390 0.30691947 0.06321120 0.84852924 0.38514202 0.44484806 0.09807934 0.30686818 0.19303388 0.09831118 0.38313798 0.31784587 0.85464376 0.54099715 0.43568127 0.10319657 0.53737409 0.30822533 0.84995747 0.45853976 0.06471117 0.84467661 0.22911055 0.44205560 0.09952130 0.45843426 0.19310578 0.09461689 0.22839439 0.31413124 0.33679384 0.65619689 0.52561771 0.84847715 0.30753308 0.56445664 0.84913002 0.38344606 0.93908891 0.09855192 0.30786577 0.69352284 0.09932553 0.38599320 0.81215963 0.85012482 0.53728492 0.94858149 0.10016708 0.54145663 0.82285466 0.85007981 0.46404317 0.56287758 0.84473946 0.22833906 0.94265024 0.09885527 0.46488449 0.69326998 0.09480144 0.22915226 0.81498161 0.34805421 0.30689755 0.06324290 0.34848352 0.38515550 0.44469323 0.59812191 0.30684515 0.19287287 0.59872796 0.38306656 0.31776004 0.35500448 0.53893020 0.43251617 0.60614105 0.53765256 0.30795650 0.34966572 0.45819714 0.06605128 0.34472788 0.22898862 0.44197642 0.60054942 0.45856955 0.19323970 0.59469913 0.22843749 0.31406196 0.34838327 0.30747202 0.56426977 0.34905171 0.38344826 0.93945400 0.59838011 0.30773058 0.69342792 0.59897158 0.38564806 0.81224587 0.34775932 0.53658127 0.95077784 0.59686198 0.53879577 0.82501676 0.34898414 0.46365455 0.56358553 0.34471786 0.22831500 0.94274044 0.59963131 0.46389843 0.69215170 0.59471446 0.22911244 0.81495085 0.60032501 0.65770243 0.74276555 0.35862271 0.59245074 0.51931636 0.11152055 0.58970520 0.21239747 0.33383525 0.17774028 0.54130862 0.08358101 0.17671464 0.21601466 0.36195242 0.58870721 0.04636138 0.12164502 0.59774802 0.74776175 0.33367375 0.17671197 0.04104620 0.08385717 0.17822759 0.71475766 0.84815588 0.59482416 0.52211547 0.61382220 0.58955043 0.21127930 0.83369889 0.17794084 0.54157225 0.58378402 0.17675564 0.21596817 0.86158945 0.58952381 0.04444879 0.59385982 0.59362428 0.74359662 0.83381018 0.17676015 0.04100728 0.58374342 0.17813785 0.71489481 0.01181378 0.59314150 0.15197999 0.93297305 0.17468929 0.60175786 0.18258045 0.17327987 0.15582596 0.26206430 0.59335875 0.10600907 0.02311062 0.62189355 0.73794396 0.93273867 0.17336570 0.10128746 0.18321514 0.17483269 0.65468690 0.94193201 0.62116787 0.51945040 0.51286172 0.59330911 0.15189837 0.43301722 0.17446006 0.60154288 0.68272398 0.17334053 0.15573161 0.76197012 0.59366581 0.10488175 0.43264394 0.17330522 0.10126972 0.68307889 0.17481575 0.65477777 0.45470370 0.72383862 0.64044602 0.45995831 0.68258703 0.63855878 0.80191278 0.67389370 0.72138795 0.37555834 0.68037563 0.39169684 0.56078778 0.68079770 0.87711835 0.13129194 0.66920961 0.54315588 0.43856041 0.79220114 0.65580721 0.57263508 0.78156989 0.54052183 position of ions in cartesian coordinates (Angst): 6.50002457 7.77310388 0.68503621 6.50236442 9.75418383 4.82093409 0.75159179 7.77180490 2.09195835 0.75336840 9.70342911 3.44457833 6.54922060 13.70140202 4.72159120 0.79080564 13.60964368 3.34031804 6.51330909 11.61306967 0.70129177 6.47284133 5.80249961 4.79067147 0.76264167 11.61039776 2.09273755 0.72505869 5.78436200 3.40432192 2.58088488 16.61897368 5.69625578 6.50196525 7.78864429 6.11716337 6.50696826 9.71123160 10.17715068 0.75521322 7.79707006 7.51588733 0.76114147 9.77574098 8.80158507 6.51459151 13.60738534 10.28002424 0.76759035 13.71303890 8.91748989 6.51424659 11.75245013 6.10005068 6.47332296 5.78296070 10.21574574 0.75753782 11.77375757 7.51314702 0.72647291 5.80355597 8.83216760 2.66717422 7.77254873 0.68537975 2.67046406 9.75452522 4.81925615 4.58346801 7.77122164 2.09021344 4.58811223 9.70162031 3.44364817 2.72043483 13.64905403 4.68729019 4.64491948 13.61669627 3.33740466 2.67952338 11.60439241 0.71581489 2.64168422 5.79941159 4.78981338 4.60207026 11.61382414 2.09418887 4.55723890 5.78545356 3.40357112 2.66969584 7.78709787 6.11513821 2.67481816 9.71128732 10.18110726 4.58544662 7.79364622 7.51485866 4.58997911 9.76699990 8.80251968 2.66491445 13.58956456 10.30382665 4.57381304 13.64564943 8.94092113 2.67430036 11.74260786 6.10772292 2.64160743 5.78235135 10.21672326 4.59503469 11.74878442 7.50102793 4.55735638 5.80254748 8.83183425 4.60035058 16.65710328 8.04954338 2.74816169 15.00452593 5.62796642 0.85459313 14.93499184 2.30180661 2.55821290 4.50148588 5.86630226 0.64048964 4.47551032 2.34100703 2.77367759 14.90971654 0.50243033 0.93217795 15.13868590 8.10368850 2.55697531 4.47544269 0.44482834 0.64260588 4.51382759 7.74601460 6.49950332 15.06463564 5.65830110 4.70378090 14.93107210 2.28968871 6.38871796 4.50656530 5.86915928 4.47359532 4.47654869 2.34050321 6.60244611 14.93039792 0.48170309 4.55080719 15.03424724 8.05854991 6.38957079 4.47666291 0.44440656 4.47328420 4.51155482 7.74750093 0.09053018 15.02202026 1.64704667 7.14946578 4.42421590 6.52140639 1.39913225 4.38852064 1.68872644 2.00822494 15.02752237 1.14884785 0.17709899 15.75020043 7.99729056 7.14766970 4.39069439 1.09767854 1.40399594 4.42784767 7.09501215 7.21811919 15.73182171 5.62941904 3.93011065 15.02626518 1.64616213 3.31825426 4.41841037 6.51907659 5.23178213 4.39005693 1.68770395 5.83905323 15.03529904 1.13663079 3.31539378 4.38916266 1.09748629 5.23450184 4.42741865 7.09599694 3.48443992 18.33208166 6.94068003 3.52470653 17.28733564 6.92022752 6.14513782 17.06716662 7.81786878 2.87794112 17.23132928 4.24492050 4.29737284 17.24201871 9.50555961 1.00610327 16.94853642 5.88632149 3.36073228 20.06344451 7.10715324 4.38815988 19.79419535 5.85777561 -------------------------------------------------------------------------------------------------------- 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 810209. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9194. 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 2345 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2097374E+04 (-0.1159987E+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 = 22059.81013057 -Hartree energ DENC = -36242.13483255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81381352 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02717068 eigenvalues EBANDS = -530.22957556 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.37405955 eV energy without entropy = 2097.34688887 energy(sigma->0) = 2097.36500265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2238263E+04 (-0.2151612E+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 = 22059.81013057 -Hartree energ DENC = -36242.13483255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81381352 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00399764 eigenvalues EBANDS = -2768.46965051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.88918844 eV energy without entropy = -140.89318608 energy(sigma->0) = -140.89052099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3210515E+03 (-0.3173606E+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 = 22059.81013057 -Hartree energ DENC = -36242.13483255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81381352 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00260101 eigenvalues EBANDS = -3089.51974273 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.94067729 eV energy without entropy = -461.94327830 energy(sigma->0) = -461.94154429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1361568E+02 (-0.1339531E+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 = 22059.81013057 -Hartree energ DENC = -36242.13483255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81381352 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02609107 eigenvalues EBANDS = -3103.10673049 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.55635713 eV energy without entropy = -475.53026606 energy(sigma->0) = -475.54766011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.5128229E+00 (-0.5124462E+00) number of electron 325.9999691 magnetization augmentation part 12.3531397 magnetization Broyden mixing: rms(total) = 0.43433E+01 rms(broyden)= 0.43402E+01 rms(prec ) = 0.45488E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36242.13483255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81381352 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02777843 eigenvalues EBANDS = -3103.61786599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.06917999 eV energy without entropy = -476.04140156 energy(sigma->0) = -476.05992051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1915641E+02 (-0.1961347E+02) number of electron 325.9999715 magnetization augmentation part 7.8832705 magnetization Broyden mixing: rms(total) = 0.41034E+01 rms(broyden)= 0.41015E+01 rms(prec ) = 0.45023E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5412 0.5412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36628.84982201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.14239277 PAW double counting = 19969.16111421 -19300.78917910 entropy T*S EENTRO = 0.01937619 eigenvalues EBANDS = -2718.28866159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.91277475 eV energy without entropy = -456.93215094 energy(sigma->0) = -456.91923348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4751177E+01 (-0.4229817E+01) number of electron 325.9999728 magnetization augmentation part 9.6057117 magnetization Broyden mixing: rms(total) = 0.21924E+01 rms(broyden)= 0.21899E+01 rms(prec ) = 0.23338E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7639 1.1634 0.3644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36667.54874462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55384947 PAW double counting = 23608.96055384 -22938.54449672 entropy T*S EENTRO = -0.02206413 eigenvalues EBANDS = -2675.25270082 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.16159821 eV energy without entropy = -452.13953408 energy(sigma->0) = -452.15424350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6841396E+01 (-0.9782966E+00) number of electron 325.9999733 magnetization augmentation part 9.3377288 magnetization Broyden mixing: rms(total) = 0.10424E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9910 0.3789 0.9504 1.6435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36712.55322675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.41131982 PAW double counting = 29136.40421351 -28466.92079032 entropy T*S EENTRO = -0.07178741 eigenvalues EBANDS = -2627.28193534 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.32020171 eV energy without entropy = -445.24841430 energy(sigma->0) = -445.29627258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.7171890E-01 (-0.8067826E+00) number of electron 325.9999747 magnetization augmentation part 8.9593482 magnetization Broyden mixing: rms(total) = 0.88503E+00 rms(broyden)= 0.87905E+00 rms(prec ) = 0.91650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 1.6477 0.3977 0.9488 0.6767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36741.17912330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.78947989 PAW double counting = 33476.70611469 -32807.76373703 entropy T*S EENTRO = 0.00323741 eigenvalues EBANDS = -2602.49645925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24848282 eV energy without entropy = -445.25172022 energy(sigma->0) = -445.24956195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.7332566E+00 (-0.8028151E-01) number of electron 325.9999740 magnetization augmentation part 8.9625218 magnetization Broyden mixing: rms(total) = 0.63381E+00 rms(broyden)= 0.63310E+00 rms(prec ) = 0.66732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 1.9985 1.9985 0.9940 0.3880 0.5778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36749.92933586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.41932333 PAW double counting = 34025.57569326 -33356.39584922 entropy T*S EENTRO = 0.02017329 eigenvalues EBANDS = -2593.89723580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51522622 eV energy without entropy = -444.53539952 energy(sigma->0) = -444.52195065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2421969E+01 (-0.2838591E+01) number of electron 325.9999726 magnetization augmentation part 9.7587201 magnetization Broyden mixing: rms(total) = 0.14191E+01 rms(broyden)= 0.14091E+01 rms(prec ) = 0.15507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 2.2109 1.0947 1.0947 0.3729 0.5513 0.5513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36770.94870208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.09777329 PAW double counting = 34448.28378721 -33778.46395233 entropy T*S EENTRO = -0.00683509 eigenvalues EBANDS = -2576.59127058 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.93719480 eV energy without entropy = -446.93035971 energy(sigma->0) = -446.93491644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2721083E+01 (-0.9870133E-01) number of electron 325.9999735 magnetization augmentation part 9.3311952 magnetization Broyden mixing: rms(total) = 0.36228E+00 rms(broyden)= 0.35652E+00 rms(prec ) = 0.39834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9714 2.3452 1.0395 1.0395 0.3796 0.7817 0.6073 0.6073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36768.46091848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06871572 PAW double counting = 35087.08393171 -34417.62188475 entropy T*S EENTRO = -0.05840464 eigenvalues EBANDS = -2576.91955640 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21611206 eV energy without entropy = -444.15770743 energy(sigma->0) = -444.19664385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.1354422E+00 (-0.7973288E-01) number of electron 325.9999741 magnetization augmentation part 9.0269391 magnetization Broyden mixing: rms(total) = 0.31033E+00 rms(broyden)= 0.30110E+00 rms(prec ) = 0.32762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 2.3479 1.8234 0.8344 0.8344 0.6675 0.3830 0.5452 0.5452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36770.43989211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38786457 PAW double counting = 35297.08330991 -34627.70501045 entropy T*S EENTRO = -0.01372836 eigenvalues EBANDS = -2575.35610264 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35155431 eV energy without entropy = -444.33782595 energy(sigma->0) = -444.34697819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1078380E-01 (-0.8302367E-01) number of electron 325.9999738 magnetization augmentation part 9.2028773 magnetization Broyden mixing: rms(total) = 0.14555E+00 rms(broyden)= 0.14304E+00 rms(prec ) = 0.16019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 2.2862 2.2862 0.9325 0.9325 0.7181 0.5043 0.5043 0.3867 0.5047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36772.30338410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32116284 PAW double counting = 35145.60426457 -34476.09244155 entropy T*S EENTRO = -0.03508899 eigenvalues EBANDS = -2573.54885567 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36233811 eV energy without entropy = -444.32724912 energy(sigma->0) = -444.35064178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4631733E-02 (-0.1492036E-02) number of electron 325.9999738 magnetization augmentation part 9.1915079 magnetization Broyden mixing: rms(total) = 0.95200E-01 rms(broyden)= 0.95195E-01 rms(prec ) = 0.10614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0951 2.6093 2.6093 1.1836 0.9700 0.9700 0.5026 0.5026 0.3853 0.6467 0.5713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36771.67388745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28970290 PAW double counting = 35019.55479075 -34349.98700371 entropy T*S EENTRO = -0.02662319 eigenvalues EBANDS = -2574.20669044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35770638 eV energy without entropy = -444.33108319 energy(sigma->0) = -444.34883198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.1935283E-02 (-0.4999519E-03) number of electron 325.9999739 magnetization augmentation part 9.1572765 magnetization Broyden mixing: rms(total) = 0.20122E-01 rms(broyden)= 0.18397E-01 rms(prec ) = 0.21293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.6338 2.6338 1.4940 1.0607 0.9334 0.9334 0.5007 0.5007 0.3854 0.6484 0.5726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36772.82573076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39360240 PAW double counting = 34974.44879109 -34304.87497592 entropy T*S EENTRO = -0.01832776 eigenvalues EBANDS = -2573.17113492 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35577110 eV energy without entropy = -444.33744333 energy(sigma->0) = -444.34966184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5951868E-02 (-0.3431294E-03) number of electron 325.9999739 magnetization augmentation part 9.1363277 magnetization Broyden mixing: rms(total) = 0.24012E-01 rms(broyden)= 0.23462E-01 rms(prec ) = 0.25851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0670 2.7063 2.7063 1.5266 1.0036 0.9255 0.9255 0.5037 0.5037 0.5800 0.5800 0.3856 0.4574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36773.30943113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42915622 PAW double counting = 34970.62627987 -34301.06442837 entropy T*S EENTRO = -0.01989400 eigenvalues EBANDS = -2572.71541033 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36172296 eV energy without entropy = -444.34182896 energy(sigma->0) = -444.35509163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1549668E-02 (-0.5501427E-04) number of electron 325.9999739 magnetization augmentation part 9.1332742 magnetization Broyden mixing: rms(total) = 0.31327E-01 rms(broyden)= 0.31272E-01 rms(prec ) = 0.34323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1234 2.7818 2.6635 1.6831 1.0259 1.0259 0.9224 0.9224 0.9450 0.5012 0.5012 0.6781 0.3854 0.5680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36773.36356769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42829350 PAW double counting = 34952.21606312 -34282.64994111 entropy T*S EENTRO = -0.02076650 eigenvalues EBANDS = -2572.66535874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36327263 eV energy without entropy = -444.34250614 energy(sigma->0) = -444.35635047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.6273241E-03 (-0.1444365E-04) number of electron 325.9999739 magnetization augmentation part 9.1355354 magnetization Broyden mixing: rms(total) = 0.26314E-01 rms(broyden)= 0.26313E-01 rms(prec ) = 0.28829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1943 2.9041 2.5093 2.5093 1.2087 1.2087 0.9772 0.9772 0.9674 0.5021 0.5021 0.3854 0.7976 0.7080 0.5636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36773.66993338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43172140 PAW double counting = 34939.90063512 -34270.33351752 entropy T*S EENTRO = -0.02049742 eigenvalues EBANDS = -2572.36431293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36389996 eV energy without entropy = -444.34340253 energy(sigma->0) = -444.35706748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2461921E-02 (-0.9620054E-04) number of electron 325.9999739 magnetization augmentation part 9.1497267 magnetization Broyden mixing: rms(total) = 0.66868E-02 rms(broyden)= 0.60897E-02 rms(prec ) = 0.71127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 3.7673 2.6284 2.2634 1.2074 1.2074 1.1604 1.1604 0.9255 0.9255 0.5019 0.5019 0.3854 0.7394 0.7394 0.5627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36774.18233769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42302209 PAW double counting = 34921.36666933 -34251.79264365 entropy T*S EENTRO = -0.01851717 eigenvalues EBANDS = -2571.85455957 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36636188 eV energy without entropy = -444.34784470 energy(sigma->0) = -444.36018949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1419648E-02 (-0.4426486E-04) number of electron 325.9999739 magnetization augmentation part 9.1551859 magnetization Broyden mixing: rms(total) = 0.13982E-01 rms(broyden)= 0.13927E-01 rms(prec ) = 0.15282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2077 3.6383 2.3766 2.3766 1.2844 1.2844 1.1686 1.1686 0.9339 0.9339 0.3854 0.5019 0.5019 0.5629 0.6911 0.7575 0.7575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36774.42890047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41936176 PAW double counting = 34918.35302636 -34248.77740951 entropy T*S EENTRO = -0.01836734 eigenvalues EBANDS = -2571.60749712 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36778153 eV energy without entropy = -444.34941419 energy(sigma->0) = -444.36165908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.7604267E-04 (-0.4517080E-05) number of electron 325.9999739 magnetization augmentation part 9.1535451 magnetization Broyden mixing: rms(total) = 0.10383E-01 rms(broyden)= 0.10383E-01 rms(prec ) = 0.11400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 3.6725 2.4354 2.4354 1.2459 1.2459 1.1895 1.1895 0.8092 0.8092 0.9166 0.9166 0.3854 0.5019 0.5019 0.5631 0.7224 0.7224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36774.52181924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42402645 PAW double counting = 34925.34068042 -34255.76683647 entropy T*S EENTRO = -0.01841438 eigenvalues EBANDS = -2571.51734704 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36770548 eV energy without entropy = -444.34929110 energy(sigma->0) = -444.36156736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1456 total energy-change (2. order) :-0.2269138E-03 (-0.3154148E-05) number of electron 325.9999739 magnetization augmentation part 9.1516196 magnetization Broyden mixing: rms(total) = 0.69311E-02 rms(broyden)= 0.69241E-02 rms(prec ) = 0.76226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 4.1606 2.6054 2.6054 1.3981 1.3981 1.2995 1.1498 1.1498 1.0261 1.0261 0.3854 0.5019 0.5019 0.8444 0.8444 0.7800 0.7096 0.5629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36774.64878198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42865501 PAW double counting = 34933.23202456 -34263.66000360 entropy T*S EENTRO = -0.01849166 eigenvalues EBANDS = -2571.39333951 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36793240 eV energy without entropy = -444.34944074 energy(sigma->0) = -444.36176851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.5412893E-03 (-0.6360702E-05) number of electron 325.9999739 magnetization augmentation part 9.1486700 magnetization Broyden mixing: rms(total) = 0.15931E-02 rms(broyden)= 0.14799E-02 rms(prec ) = 0.16276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 5.5167 2.8908 2.3834 2.3834 1.2767 1.2767 1.1908 1.1908 0.9015 0.9015 0.8860 0.8860 0.3854 0.5019 0.5019 0.8099 0.8099 0.7049 0.5631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36774.89875622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43378198 PAW double counting = 34943.94764328 -34274.37839040 entropy T*S EENTRO = -0.01868830 eigenvalues EBANDS = -2571.14606881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36847369 eV energy without entropy = -444.34978539 energy(sigma->0) = -444.36224425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.2267944E-03 (-0.3785101E-05) number of electron 325.9999739 magnetization augmentation part 9.1474253 magnetization Broyden mixing: rms(total) = 0.12101E-02 rms(broyden)= 0.11866E-02 rms(prec ) = 0.12830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 5.5926 3.1029 2.4782 2.1607 1.2674 1.2674 1.1864 1.1864 1.0479 1.0479 0.3854 0.5019 0.5019 0.9013 0.9013 0.8141 0.8141 0.6948 0.5630 0.5932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36775.03580822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43635854 PAW double counting = 34948.04305224 -34278.47540795 entropy T*S EENTRO = -0.01873995 eigenvalues EBANDS = -2571.01015991 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36870048 eV energy without entropy = -444.34996053 energy(sigma->0) = -444.36245383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3863245E-04 (-0.5280277E-06) number of electron 325.9999739 magnetization augmentation part 9.1471804 magnetization Broyden mixing: rms(total) = 0.13257E-02 rms(broyden)= 0.13218E-02 rms(prec ) = 0.14356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 5.9068 3.2553 2.3724 2.3724 1.3322 1.3322 1.2660 1.2660 1.1405 1.1405 0.3854 0.5019 0.5019 0.8296 0.8296 0.9595 0.9595 0.5630 0.7932 0.7932 0.7072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36775.04099127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43631107 PAW double counting = 34947.11427170 -34277.54693837 entropy T*S EENTRO = -0.01877148 eigenvalues EBANDS = -2571.00462553 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36873911 eV energy without entropy = -444.34996763 energy(sigma->0) = -444.36248195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.3725085E-04 (-0.3400683E-06) number of electron 325.9999739 magnetization augmentation part 9.1471069 magnetization Broyden mixing: rms(total) = 0.13496E-02 rms(broyden)= 0.13487E-02 rms(prec ) = 0.14693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 6.9020 3.2569 2.3211 2.3211 1.4804 1.4804 1.3389 1.3389 1.1344 1.1344 0.3854 0.5019 0.5019 0.9357 0.9357 0.9158 0.9158 0.8977 0.8977 0.5631 0.7151 0.7151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36775.04504131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43569345 PAW double counting = 34944.40714171 -34274.83990003 entropy T*S EENTRO = -0.01879593 eigenvalues EBANDS = -2570.99987904 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36877636 eV energy without entropy = -444.34998044 energy(sigma->0) = -444.36251105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2257533E-04 (-0.4405038E-06) number of electron 325.9999739 magnetization augmentation part 9.1475970 magnetization Broyden mixing: rms(total) = 0.55265E-03 rms(broyden)= 0.54890E-03 rms(prec ) = 0.59044E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 6.9290 3.2095 2.3194 2.3194 1.5839 1.5839 1.2049 1.2049 1.2503 1.2503 0.9368 0.9368 0.3854 0.5019 0.5019 0.8689 0.8689 0.8693 0.8693 0.5630 0.6748 0.6748 0.6608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36775.04075134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43443218 PAW double counting = 34942.64348218 -34273.07573767 entropy T*S EENTRO = -0.01876252 eigenvalues EBANDS = -2571.00346655 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36879894 eV energy without entropy = -444.35003642 energy(sigma->0) = -444.36254477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3039921E-05 (-0.1050192E-06) number of electron 325.9999739 magnetization augmentation part 9.1475970 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22059.81013057 -Hartree energ DENC = -36775.03921543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43421766 PAW double counting = 34942.44026219 -34272.87227301 entropy T*S EENTRO = -0.01875428 eigenvalues EBANDS = -2571.00504389 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36880198 eV energy without entropy = -444.35004770 energy(sigma->0) = -444.36255055 -------------------------------------------------------------------------------------------------------- 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 -89.6016 2 -89.6437 3 -89.6012 4 -89.6112 5 -89.7383 6 -89.7489 7 -89.4700 8 -89.9447 9 -89.4709 10 -89.9383 11 -90.5348 12 -89.5717 13 -89.6141 14 -89.5784 15 -89.6604 16 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50002 7.77310 0.68504 0.000172 0.007890 0.002449 6.50236 9.75418 4.82093 -0.004175 0.012172 -0.010182 0.75159 7.77180 2.09196 0.003226 0.006664 0.003683 0.75337 9.70343 3.44458 -0.001915 0.003609 0.018538 6.54922 13.70140 4.72159 0.005266 -0.068089 -0.034933 0.79081 13.60964 3.34032 -0.007287 -0.025992 -0.004798 6.51331 11.61307 0.70129 0.009907 -0.020215 0.019019 6.47284 5.80250 4.79067 0.003641 0.004203 -0.004037 0.76264 11.61040 2.09274 -0.013675 -0.018692 -0.018159 0.72506 5.78436 3.40432 0.002098 0.002647 0.009856 2.58088 16.61897 5.69626 0.063619 0.180401 -0.226725 6.50197 7.78864 6.11716 0.001795 0.001689 0.008323 6.50697 9.71123 10.17715 0.007643 0.014622 -0.011447 0.75521 7.79707 7.51589 0.002000 0.005289 -0.005031 0.76114 9.77574 8.80159 -0.007072 -0.006948 0.010181 6.51459 13.60739 10.28002 0.010001 -0.005698 -0.001029 0.76759 13.71304 8.91749 -0.013127 -0.230106 0.158022 6.51425 11.75245 6.10005 -0.001163 -0.008718 -0.014250 6.47332 5.78296 10.21575 0.000416 0.002297 -0.008434 0.75754 11.77376 7.51315 -0.002290 -0.015482 0.000448 0.72647 5.80356 8.83217 0.002323 0.008289 0.003761 2.66717 7.77255 0.68538 -0.001067 -0.002915 0.003390 2.67046 9.75453 4.81926 0.004907 -0.026191 -0.027032 4.58347 7.77122 2.09021 0.000609 0.009790 0.004615 4.58811 9.70162 3.44365 0.000471 0.022403 0.009585 2.72043 13.64905 4.68729 -0.013486 -0.071756 -0.034662 4.64492 13.61670 3.33740 -0.002355 -0.012177 0.015469 2.67952 11.60439 0.71581 0.000111 -0.031932 0.039936 2.64168 5.79941 4.78981 -0.000002 0.006272 -0.004490 4.60207 11.61382 2.09419 0.019914 -0.020858 -0.036865 4.55724 5.78545 3.40357 -0.001200 0.001045 0.010167 2.66970 7.78710 6.11514 0.000646 0.000181 0.005461 2.67482 9.71129 10.18111 -0.004718 0.002957 -0.014546 4.58545 7.79365 7.51486 -0.001055 -0.008363 -0.009854 4.58998 9.76700 8.80252 0.007073 -0.021517 0.017655 2.66491 13.58956 10.30383 0.028990 -0.017703 -0.017831 4.57381 13.64565 8.94092 0.044409 -0.138444 0.074364 2.67430 11.74261 6.10772 -0.004268 -0.044474 -0.006144 2.64161 5.78235 10.21672 0.000360 0.000914 -0.007463 4.59503 11.74878 7.50103 0.002828 -0.013507 0.021112 4.55736 5.80255 8.83183 -0.001803 0.001842 0.006870 4.60035 16.65710 8.04954 0.121469 0.123514 0.103387 2.74816 15.00453 5.62797 -0.038818 0.060616 0.066064 0.85459 14.93499 2.30181 -0.002584 -0.002080 -0.000510 2.55821 4.50149 5.86630 0.003574 0.003984 0.004559 0.64049 4.47551 2.34101 0.003717 -0.000325 -0.002835 2.77368 14.90972 0.50243 0.002997 0.015196 0.015530 0.93218 15.13869 8.10369 -0.083218 0.182231 -0.089226 2.55698 4.47544 0.44483 0.003636 -0.001364 0.003709 0.64261 4.51383 7.74601 0.003816 0.000079 -0.002055 6.49950 15.06464 5.65830 0.013440 0.069254 0.031645 4.70378 14.93107 2.28969 0.007930 0.004070 0.001595 6.38872 4.50657 5.86916 0.003292 -0.002412 0.003520 4.47360 4.47655 2.34050 0.002305 -0.004652 -0.002967 6.60245 14.93040 0.48170 0.024905 0.017366 -0.009208 4.55081 15.03425 8.05855 -0.034826 0.065194 -0.051790 6.38957 4.47666 0.44441 0.002323 -0.001913 0.003934 4.47328 4.51155 7.74750 0.003927 -0.003123 -0.003205 0.09053 15.02202 1.64705 -0.009910 0.016067 -0.001679 7.14947 4.42422 6.52141 0.000884 -0.000828 -0.000239 1.39913 4.38852 1.68873 0.000806 -0.000926 0.000516 2.00822 15.02752 1.14885 -0.012534 0.016247 0.018545 0.17710 15.75020 7.99729 -0.027055 0.025178 0.003200 7.14767 4.39069 1.09768 0.000333 -0.001257 -0.000117 1.40400 4.42785 7.09501 0.000829 -0.001003 0.001164 7.21812 15.73182 5.62942 -0.050329 -0.006801 -0.023658 3.93011 15.02627 1.64616 -0.005051 0.008483 0.004262 3.31825 4.41841 6.51908 0.000360 0.002083 -0.000558 5.23178 4.39006 1.68770 0.001721 -0.001466 -0.000369 5.83905 15.03530 1.13663 -0.019900 0.001308 0.001943 3.31539 4.38916 1.09749 0.001885 -0.000895 0.001240 5.23450 4.42742 7.09600 0.001083 -0.001102 0.000503 3.48444 18.33208 6.94068 -0.024899 -0.122819 0.035916 3.52471 17.28734 6.92023 -0.068026 0.125856 -0.128820 6.14514 17.06717 7.81787 -0.044532 -0.063344 -0.050353 2.87794 17.23133 4.24492 0.049130 -0.092774 0.192248 4.29737 17.24202 9.50556 -0.027291 -0.081213 0.032625 1.00610 16.94854 5.88632 -0.019492 -0.084405 -0.013485 3.36073 20.06344 7.10715 0.023716 0.052098 -0.031925 4.38816 19.79420 5.85778 0.048615 0.200482 -0.058099 ----------------------------------------------------------------------------------- total drift: -0.001579 -0.000372 -0.040905 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3688019784 eV energy without entropy= -444.3500477024 energy(sigma->0) = -444.36255055 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.924 0.061 1.708 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.704 0.926 0.165 1.795 6 0.709 0.930 0.151 1.790 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.059 1.724 10 0.706 0.917 0.148 1.771 11 0.628 0.953 0.481 2.062 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.925 0.057 1.707 15 0.724 0.921 0.060 1.705 16 0.709 0.928 0.151 1.789 17 0.705 0.928 0.166 1.799 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.149 1.772 20 0.726 0.917 0.055 1.698 21 0.706 0.915 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 0.925 0.057 1.706 25 0.723 0.930 0.062 1.715 26 0.705 0.922 0.167 1.794 27 0.709 0.929 0.152 1.790 28 0.725 0.942 0.060 1.727 29 0.706 0.915 0.148 1.769 30 0.725 0.938 0.059 1.722 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.710 0.934 0.153 1.796 37 0.704 0.923 0.169 1.797 38 0.724 0.923 0.056 1.703 39 0.706 0.918 0.148 1.772 40 0.724 0.922 0.056 1.702 41 0.706 0.916 0.148 1.770 42 0.628 0.959 0.488 2.075 43 1.236 2.978 0.005 4.219 44 1.247 2.934 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.246 2.943 0.010 4.199 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.197 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 4.188 55 1.247 2.934 0.009 4.190 56 1.235 2.981 0.005 4.222 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.144 63 0.148 0.006 0.000 0.154 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 0.144 0.004 0.000 0.148 74 0.960 2.267 0.008 3.235 75 1.472 3.753 0.005 5.230 76 1.474 3.748 0.006 5.227 77 1.474 3.750 0.006 5.230 78 1.472 3.755 0.005 5.232 79 1.503 3.556 0.004 5.063 80 1.505 3.547 0.004 5.056 -------------------------------------------------- tot 61.83 110.42 5.02 177.26 total amount of memory used by VASP MPI-rank0 810209. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9194. 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): 767.727 User time (sec): 765.975 System time (sec): 1.752 Elapsed time (sec): 768.050 Maximum memory used (kb): 1591748. Average memory used (kb): N/A Minor page faults: 180634 Major page faults: 0 Voluntary context switches: 8634