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 19:37:36 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 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.338 0.656 0.525- 76 1.59 78 1.62 43 1.63 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 35 2.36 1 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 37 2.36 7 2.36 17 0.100 0.541 0.823- 48 1.66 16 2.35 36 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 0.432- 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 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 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 37 2.35 28 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 0.601 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.358 0.592 0.520- 11 1.63 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.69 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 0.121 0.598 0.748- 63 0.98 17 1.66 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 1.66 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 1.63 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 0.454 0.724 0.641- 74 1.04 74 0.460 0.683 0.638- 73 1.04 11 1.68 42 1.69 75 0.802 0.674 0.721- 42 1.61 76 0.376 0.680 0.392- 11 1.59 77 0.561 0.681 0.877- 42 1.60 78 0.132 0.669 0.543- 11 1.62 79 0.438 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) 0.848223570 0.306926960 0.063215750 0.848518960 0.385155370 0.444827010 0.098086700 0.306876490 0.193056400 0.098310450 0.383143450 0.317896300 0.854684070 0.540924790 0.435597130 0.103114360 0.537329120 0.308156440 0.849994960 0.458510990 0.064765670 0.844678160 0.229111270 0.442048730 0.099440210 0.458407030 0.193065630 0.094619530 0.228395980 0.314154990 0.337624680 0.656372530 0.525087560 0.848462500 0.307533450 0.564466140 0.849159530 0.383463430 0.939063670 0.098544310 0.307871280 0.693510750 0.099295730 0.385986310 0.812168080 0.850255480 0.537249730 0.948660890 0.100103690 0.541170350 0.823240500 0.850078620 0.464031240 0.562842530 0.844726020 0.228338750 0.942638460 0.098866620 0.464838830 0.693227900 0.094795460 0.229159890 0.814987730 0.348042110 0.306891710 0.063249800 0.348498230 0.385117770 0.444630540 0.598119920 0.306853400 0.192892510 0.598723680 0.383097980 0.317773200 0.354897840 0.538831820 0.432454900 0.606171830 0.537636190 0.307961640 0.349638530 0.458149390 0.066163400 0.344721380 0.228993880 0.441972590 0.600627490 0.458552540 0.193143520 0.594686700 0.228431490 0.314082090 0.348375040 0.307471820 0.564270810 0.349023680 0.383444160 0.939406060 0.598359940 0.307717070 0.693411220 0.598996580 0.385609400 0.812292970 0.347929240 0.536549660 0.950790680 0.597109720 0.538664360 0.825153770 0.348972700 0.463562150 0.563570890 0.344703620 0.228313170 0.942729090 0.599633700 0.463851580 0.692181890 0.594693370 0.229112080 0.814965000 0.600549170 0.657866640 0.742843030 0.358053540 0.592439800 0.519576740 0.111528470 0.589696430 0.212400280 0.333834770 0.177745350 0.541319170 0.083587230 0.176714850 0.216014720 0.361911730 0.588726920 0.046383710 0.121066700 0.597778230 0.747714000 0.333677000 0.176708210 0.041053560 0.083862750 0.178226960 0.714760490 0.848106200 0.594873730 0.522118290 0.613896710 0.589536050 0.211226640 0.833703350 0.177937790 0.541579980 0.583787220 0.176745560 0.215962210 0.861673220 0.589542290 0.044407000 0.593717450 0.593693780 0.743523200 0.833810060 0.176754660 0.041014210 0.583748970 0.178133750 0.714894010 0.011777690 0.593162620 0.151987940 0.932971970 0.174687160 0.601763650 0.182578560 0.173276290 0.155826670 0.261991540 0.593380700 0.106083730 0.022954770 0.622071710 0.737728250 0.932733010 0.173362130 0.101294270 0.183212670 0.174829050 0.654690250 0.941731510 0.621178410 0.519440240 0.512830710 0.593316720 0.151888000 0.433008530 0.174461830 0.601548270 0.682725290 0.173333700 0.155722270 0.761902230 0.593651030 0.104884870 0.432646890 0.173300440 0.101275320 0.683076350 0.174813640 0.654777160 0.454494180 0.724056820 0.640703100 0.460146790 0.682928230 0.638132210 0.801822960 0.673803780 0.721206270 0.375635810 0.680358560 0.391861680 0.560664920 0.680686320 0.877177860 0.131964690 0.669076360 0.543035600 0.438188910 0.792245030 0.656046870 0.572959210 0.781683910 0.540610840 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) 0.84822357 0.30692696 0.06321575 0.84851896 0.38515537 0.44482701 0.09808670 0.30687649 0.19305640 0.09831045 0.38314345 0.31789630 0.85468407 0.54092479 0.43559713 0.10311436 0.53732912 0.30815644 0.84999496 0.45851099 0.06476567 0.84467816 0.22911127 0.44204873 0.09944021 0.45840703 0.19306563 0.09461953 0.22839598 0.31415499 0.33762468 0.65637253 0.52508756 0.84846250 0.30753345 0.56446614 0.84915953 0.38346343 0.93906367 0.09854431 0.30787128 0.69351075 0.09929573 0.38598631 0.81216808 0.85025548 0.53724973 0.94866089 0.10010369 0.54117035 0.82324050 0.85007862 0.46403124 0.56284253 0.84472602 0.22833875 0.94263846 0.09886662 0.46483883 0.69322790 0.09479546 0.22915989 0.81498773 0.34804211 0.30689171 0.06324980 0.34849823 0.38511777 0.44463054 0.59811992 0.30685340 0.19289251 0.59872368 0.38309798 0.31777320 0.35489784 0.53883182 0.43245490 0.60617183 0.53763619 0.30796164 0.34963853 0.45814939 0.06616340 0.34472138 0.22899388 0.44197259 0.60062749 0.45855254 0.19314352 0.59468670 0.22843149 0.31408209 0.34837504 0.30747182 0.56427081 0.34902368 0.38344416 0.93940606 0.59835994 0.30771707 0.69341122 0.59899658 0.38560940 0.81229297 0.34792924 0.53654966 0.95079068 0.59710972 0.53866436 0.82515377 0.34897270 0.46356215 0.56357089 0.34470362 0.22831317 0.94272909 0.59963370 0.46385158 0.69218189 0.59469337 0.22911208 0.81496500 0.60054917 0.65786664 0.74284303 0.35805354 0.59243980 0.51957674 0.11152847 0.58969643 0.21240028 0.33383477 0.17774535 0.54131917 0.08358723 0.17671485 0.21601472 0.36191173 0.58872692 0.04638371 0.12106670 0.59777823 0.74771400 0.33367700 0.17670821 0.04105356 0.08386275 0.17822696 0.71476049 0.84810620 0.59487373 0.52211829 0.61389671 0.58953605 0.21122664 0.83370335 0.17793779 0.54157998 0.58378722 0.17674556 0.21596221 0.86167322 0.58954229 0.04440700 0.59371745 0.59369378 0.74352320 0.83381006 0.17675466 0.04101421 0.58374897 0.17813375 0.71489401 0.01177769 0.59316262 0.15198794 0.93297197 0.17468716 0.60176365 0.18257856 0.17327629 0.15582667 0.26199154 0.59338070 0.10608373 0.02295477 0.62207171 0.73772825 0.93273301 0.17336213 0.10129427 0.18321267 0.17482905 0.65469025 0.94173151 0.62117841 0.51944024 0.51283071 0.59331672 0.15188800 0.43300853 0.17446183 0.60154827 0.68272529 0.17333370 0.15572227 0.76190223 0.59365103 0.10488487 0.43264689 0.17330044 0.10127532 0.68307635 0.17481364 0.65477716 0.45449418 0.72405682 0.64070310 0.46014679 0.68292823 0.63813221 0.80182296 0.67380378 0.72120627 0.37563581 0.68035856 0.39186168 0.56066492 0.68068632 0.87717786 0.13196469 0.66907636 0.54303560 0.43818891 0.79224503 0.65604687 0.57295921 0.78168391 0.54061084 position of ions in cartesian coordinates (Angst): 6.50002204 7.77329357 0.68508552 6.50228564 9.75452193 4.82070596 0.75164819 7.77201536 2.09220240 0.75336281 9.70356764 3.44512486 6.54952950 13.69956942 4.72067935 0.79017565 13.60850476 3.33957146 6.51359638 11.61234103 0.70188240 6.47285321 5.80251785 4.79059702 0.76202027 11.60970812 2.09230243 0.72507892 5.78440227 3.40457931 2.58725169 16.62342197 5.69051041 6.50185298 7.78865366 6.11726632 6.50719439 9.71167152 10.17687715 0.75515490 7.79720961 7.51575631 0.76091311 9.77556648 8.80167665 6.51559277 13.60649411 10.28088472 0.76710459 13.70578852 8.92167134 6.51423747 11.75214799 6.09967084 6.47321996 5.78295285 10.21561808 0.75762480 11.77260118 7.51269099 0.72642709 5.80374921 8.83223393 2.66708149 7.77240083 0.68545453 2.67057679 9.75356967 4.81857677 4.58345276 7.77143058 2.09042628 4.58807943 9.70241606 3.44379079 2.71961764 13.64656244 4.68662619 4.64515535 13.61628168 3.33746036 2.67931502 11.60318308 0.71702997 2.64163441 5.79954480 4.78977187 4.60266852 11.61339334 2.09314654 4.55714365 5.78530160 3.40378927 2.66963277 7.78709281 6.11514948 2.67460336 9.71118348 10.18058772 4.58529206 7.79330406 7.51467768 4.59017069 9.76602079 8.80303011 2.66621656 13.58876400 10.30396580 4.57571150 13.64232131 8.94240595 2.67421270 11.74026772 6.10756426 2.64149831 5.78230501 10.21660026 4.59505301 11.74759789 7.50135511 4.55719476 5.80253836 8.83198760 4.60206834 16.66126210 8.05038306 2.74380008 15.00424886 5.63078822 0.85465382 14.93476973 2.30183706 2.55820923 4.50161428 5.86641659 0.64053730 4.47551563 2.34100768 2.77336578 14.91021572 0.50267233 0.92774623 15.13945101 8.10317102 2.55700022 4.47534747 0.44490810 0.64264864 4.51381163 7.74604527 6.49912262 15.06589106 5.65833166 4.70435188 14.93070791 2.28911802 6.38875214 4.50648806 5.86924305 4.47361985 4.47629340 2.34043862 6.60308805 14.93086594 0.48125020 4.54971619 15.03600741 8.05775423 6.38956987 4.47652387 0.44448166 4.47332673 4.51145098 7.74749226 0.09025362 15.02255515 1.64713282 7.14945750 4.42416195 6.52146913 1.39911776 4.38842998 1.68873414 2.00766737 15.02807828 1.14965696 0.17590470 15.75471254 7.99495285 7.14762633 4.39060398 1.09775234 1.40397701 4.42775549 7.09504846 7.21658273 15.73208865 5.62930894 3.92987301 15.02645791 1.64604975 3.31818767 4.41845520 6.51913500 5.23179217 4.38988395 1.68760273 5.83853298 15.03492472 1.13666461 3.31541638 4.38904160 1.09754697 5.23448238 4.42736521 7.09599032 3.48283435 18.33760783 6.94346608 3.52615087 17.29597694 6.91560467 6.14444952 17.06488929 7.81589986 2.87853478 17.23089696 4.24670691 4.29643135 17.23919788 9.50620454 1.01125862 16.94516171 5.88501799 3.35788544 20.06455608 7.10975050 4.39064372 19.79708304 5.85874023 -------------------------------------------------------------------------------------------------------- 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 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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 2346 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2097086E+04 (-0.1159961E+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 = 22054.29739861 -Hartree energ DENC = -36237.09282001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78956569 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02641461 eigenvalues EBANDS = -530.02148497 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.08642681 eV energy without entropy = 2097.06001220 energy(sigma->0) = 2097.07762194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2237998E+04 (-0.2151363E+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 = 22054.29739861 -Hartree energ DENC = -36237.09282001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78956569 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00391353 eigenvalues EBANDS = -2767.99651031 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.91109961 eV energy without entropy = -140.91501314 energy(sigma->0) = -140.91240412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3210913E+03 (-0.3174178E+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 = 22054.29739861 -Hartree energ DENC = -36237.09282001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78956569 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00617295 eigenvalues EBANDS = -3089.09011450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.00244438 eV energy without entropy = -462.00861733 energy(sigma->0) = -462.00450203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1360247E+02 (-0.1339984E+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 = 22054.29739861 -Hartree energ DENC = -36237.09282001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78956569 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02756638 eigenvalues EBANDS = -3102.65884936 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.60491856 eV energy without entropy = -475.57735219 energy(sigma->0) = -475.59572977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5052780E+00 (-0.5048954E+00) number of electron 325.9999683 magnetization augmentation part 12.3508698 magnetization Broyden mixing: rms(total) = 0.43406E+01 rms(broyden)= 0.43375E+01 rms(prec ) = 0.45462E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36237.09282001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78956569 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02856726 eigenvalues EBANDS = -3103.16312646 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.11019655 eV energy without entropy = -476.08162929 energy(sigma->0) = -476.10067413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1930876E+02 (-0.1953015E+02) number of electron 325.9999697 magnetization augmentation part 7.8808399 magnetization Broyden mixing: rms(total) = 0.41023E+01 rms(broyden)= 0.41004E+01 rms(prec ) = 0.45012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5410 0.5410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36623.86114196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.10735852 PAW double counting = 19964.56355784 -19296.18650543 entropy T*S EENTRO = 0.01927689 eigenvalues EBANDS = -2717.62325254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.80143386 eV energy without entropy = -456.82071075 energy(sigma->0) = -456.80785949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4551531E+01 (-0.4235805E+01) number of electron 325.9999722 magnetization augmentation part 9.6095958 magnetization Broyden mixing: rms(total) = 0.21994E+01 rms(broyden)= 0.21969E+01 rms(prec ) = 0.23409E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7630 1.1625 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36662.63816363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52023329 PAW double counting = 23599.72972608 -22929.31147564 entropy T*S EENTRO = -0.02150313 eigenvalues EBANDS = -2674.70799312 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.24990334 eV energy without entropy = -452.22840020 energy(sigma->0) = -452.24273562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6892219E+01 (-0.9822029E+00) number of electron 325.9999722 magnetization augmentation part 9.3751192 magnetization Broyden mixing: rms(total) = 0.10575E+01 rms(broyden)= 0.10552E+01 rms(prec ) = 0.11195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0092 0.3813 0.9543 1.6919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36707.82187015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37645231 PAW double counting = 29117.19215836 -28447.72407527 entropy T*S EENTRO = -0.07354756 eigenvalues EBANDS = -2626.48607446 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35768396 eV energy without entropy = -445.28413640 energy(sigma->0) = -445.33316810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1175747E+00 (-0.1195686E+01) number of electron 325.9999735 magnetization augmentation part 8.9460988 magnetization Broyden mixing: rms(total) = 0.91204E+00 rms(broyden)= 0.90546E+00 rms(prec ) = 0.94496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9107 1.6832 0.9628 0.4061 0.5907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36735.96379034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.02039224 PAW double counting = 33669.92132220 -33001.04832911 entropy T*S EENTRO = 0.00322346 eigenvalues EBANDS = -2602.58734990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47525862 eV energy without entropy = -445.47848209 energy(sigma->0) = -445.47633311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.7402704E+00 (-0.9219257E-01) number of electron 325.9999728 magnetization augmentation part 8.9517209 magnetization Broyden mixing: rms(total) = 0.67234E+00 rms(broyden)= 0.67180E+00 rms(prec ) = 0.70701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 1.9826 1.9826 0.9937 0.3909 0.6031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36742.92937632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.51392658 PAW double counting = 34106.88464467 -33437.76957307 entropy T*S EENTRO = 0.00329411 eigenvalues EBANDS = -2595.61717698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73498820 eV energy without entropy = -444.73828231 energy(sigma->0) = -444.73608624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1701850E+01 (-0.2256875E+01) number of electron 325.9999719 magnetization augmentation part 9.7490077 magnetization Broyden mixing: rms(total) = 0.13847E+01 rms(broyden)= 0.13747E+01 rms(prec ) = 0.15148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 2.1902 1.0895 1.0895 0.3788 0.5776 0.5776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36760.50687274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.93824658 PAW double counting = 34295.75765832 -33625.94047721 entropy T*S EENTRO = -0.00810290 eigenvalues EBANDS = -2580.85656322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.43683834 eV energy without entropy = -446.42873544 energy(sigma->0) = -446.43413738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2254304E+01 (-0.1016997E+00) number of electron 325.9999728 magnetization augmentation part 9.1552952 magnetization Broyden mixing: rms(total) = 0.13442E+00 rms(broyden)= 0.83694E-01 rms(prec ) = 0.88611E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 2.3903 1.1489 1.1489 0.7803 0.3732 0.5290 0.5290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36759.11966552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04631429 PAW double counting = 35055.30621514 -34385.85623265 entropy T*S EENTRO = -0.02502141 eigenvalues EBANDS = -2580.71341748 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18253480 eV energy without entropy = -444.15751339 energy(sigma->0) = -444.17419433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1663543E+00 (-0.2177990E-01) number of electron 325.9999728 magnetization augmentation part 9.1539739 magnetization Broyden mixing: rms(total) = 0.55559E-01 rms(broyden)= 0.53835E-01 rms(prec ) = 0.58775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 2.2634 1.6324 0.8237 0.8237 0.8198 0.5092 0.5092 0.3719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36764.01699327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27153557 PAW double counting = 35222.29200644 -34552.84143462 entropy T*S EENTRO = -0.01802926 eigenvalues EBANDS = -2576.21524678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34888909 eV energy without entropy = -444.33085984 energy(sigma->0) = -444.34287934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.9447843E-02 (-0.1260919E-02) number of electron 325.9999728 magnetization augmentation part 9.1504177 magnetization Broyden mixing: rms(total) = 0.39584E-01 rms(broyden)= 0.39386E-01 rms(prec ) = 0.42166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 2.3991 2.3991 1.0158 1.0158 0.8696 0.8696 0.5242 0.5242 0.3729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36764.22205289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23827111 PAW double counting = 35111.48243426 -34441.98911529 entropy T*S EENTRO = -0.01822226 eigenvalues EBANDS = -2576.02892469 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35833694 eV energy without entropy = -444.34011468 energy(sigma->0) = -444.35226285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6253275E-02 (-0.7723589E-03) number of electron 325.9999728 magnetization augmentation part 9.1528885 magnetization Broyden mixing: rms(total) = 0.21856E-01 rms(broyden)= 0.21854E-01 rms(prec ) = 0.25359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1279 2.5380 2.5380 1.1628 1.1628 0.8121 0.8121 0.8347 0.5228 0.5228 0.3729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36766.37316216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31315410 PAW double counting = 34951.66339857 -34282.09977458 entropy T*S EENTRO = -0.01882786 eigenvalues EBANDS = -2574.02865110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36459021 eV energy without entropy = -444.34576236 energy(sigma->0) = -444.35831426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1628950E-02 (-0.2417634E-03) number of electron 325.9999728 magnetization augmentation part 9.1426606 magnetization Broyden mixing: rms(total) = 0.12420E-01 rms(broyden)= 0.12105E-01 rms(prec ) = 0.13828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0963 2.5831 2.5831 1.1648 1.1648 0.8956 0.8956 0.3728 0.6743 0.6743 0.5252 0.5252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36767.10567221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35349732 PAW double counting = 34932.80840247 -34263.24280765 entropy T*S EENTRO = -0.01880025 eigenvalues EBANDS = -2573.34011165 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36621916 eV energy without entropy = -444.34741891 energy(sigma->0) = -444.35995241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1291383E-02 (-0.7358572E-04) number of electron 325.9999728 magnetization augmentation part 9.1451753 magnetization Broyden mixing: rms(total) = 0.67162E-02 rms(broyden)= 0.67141E-02 rms(prec ) = 0.83958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 2.5240 2.5240 1.7204 1.0914 1.0914 0.8157 0.8157 0.8813 0.3728 0.7460 0.5217 0.5217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36767.53070957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36288756 PAW double counting = 34922.12911812 -34252.56096885 entropy T*S EENTRO = -0.01864703 eigenvalues EBANDS = -2572.92846360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36751055 eV energy without entropy = -444.34886351 energy(sigma->0) = -444.36129487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1412975E-02 (-0.2742599E-04) number of electron 325.9999728 magnetization augmentation part 9.1423442 magnetization Broyden mixing: rms(total) = 0.10219E-01 rms(broyden)= 0.10191E-01 rms(prec ) = 0.11512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 2.6769 2.3372 2.3372 1.1163 1.0416 1.0416 0.8628 0.8628 0.3728 0.5234 0.5234 0.7812 0.7812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36768.10533291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38501587 PAW double counting = 34929.77063919 -34260.20443082 entropy T*S EENTRO = -0.01902193 eigenvalues EBANDS = -2572.37506574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36892352 eV energy without entropy = -444.34990159 energy(sigma->0) = -444.36258288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2251779E-02 (-0.4514208E-04) number of electron 325.9999728 magnetization augmentation part 9.1494964 magnetization Broyden mixing: rms(total) = 0.83978E-02 rms(broyden)= 0.82844E-02 rms(prec ) = 0.96118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2047 3.0738 2.5945 2.0613 1.2641 1.2641 0.9233 0.9233 0.8879 0.8879 0.3728 0.5231 0.5231 0.7830 0.7830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36768.85262562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38937295 PAW double counting = 34921.37672239 -34251.80750454 entropy T*S EENTRO = -0.01840096 eigenvalues EBANDS = -2571.63801234 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37117530 eV energy without entropy = -444.35277434 energy(sigma->0) = -444.36504165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.8712314E-03 (-0.1624629E-04) number of electron 325.9999728 magnetization augmentation part 9.1452457 magnetization Broyden mixing: rms(total) = 0.44933E-02 rms(broyden)= 0.44028E-02 rms(prec ) = 0.49954E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1763 3.2138 2.4731 1.6049 1.6049 1.1938 1.1938 1.2291 0.8421 0.8421 0.7461 0.7461 0.3728 0.5233 0.5233 0.5352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36769.10232969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39393590 PAW double counting = 34918.70974959 -34249.14170553 entropy T*S EENTRO = -0.01876763 eigenvalues EBANDS = -2571.39220198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37204653 eV energy without entropy = -444.35327890 energy(sigma->0) = -444.36579065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7833974E-03 (-0.1564458E-04) number of electron 325.9999728 magnetization augmentation part 9.1487410 magnetization Broyden mixing: rms(total) = 0.53731E-02 rms(broyden)= 0.53393E-02 rms(prec ) = 0.60069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 3.5047 2.3689 2.3689 1.2503 1.2503 1.0927 1.0927 1.0323 0.8409 0.8409 0.8331 0.8331 0.3728 0.5235 0.5235 0.6113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36769.35091432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39288101 PAW double counting = 34918.79465246 -34249.22548512 entropy T*S EENTRO = -0.01846854 eigenvalues EBANDS = -2571.14476824 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37282993 eV energy without entropy = -444.35436139 energy(sigma->0) = -444.36667375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.5869146E-03 (-0.7524933E-05) number of electron 325.9999728 magnetization augmentation part 9.1475440 magnetization Broyden mixing: rms(total) = 0.23353E-02 rms(broyden)= 0.23266E-02 rms(prec ) = 0.26448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 4.3408 2.4872 2.4872 1.5393 1.5393 1.2259 1.2259 1.1209 0.8650 0.8650 0.9038 0.8042 0.8042 0.3728 0.5236 0.5236 0.5908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36769.58856550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39774525 PAW double counting = 34924.28350717 -34254.71494418 entropy T*S EENTRO = -0.01858347 eigenvalues EBANDS = -2570.91184894 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37341684 eV energy without entropy = -444.35483337 energy(sigma->0) = -444.36722235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.4803467E-03 (-0.7049018E-05) number of electron 325.9999728 magnetization augmentation part 9.1467974 magnetization Broyden mixing: rms(total) = 0.16339E-02 rms(broyden)= 0.16275E-02 rms(prec ) = 0.17653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 6.2507 2.9087 2.5235 1.4665 1.4665 1.4373 0.9837 0.9837 1.1026 1.1026 0.8394 0.8394 0.3728 0.7787 0.7787 0.5235 0.5235 0.5884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36769.79854532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39930365 PAW double counting = 34928.78948029 -34259.22159103 entropy T*S EENTRO = -0.01863822 eigenvalues EBANDS = -2570.70317938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37389719 eV energy without entropy = -444.35525897 energy(sigma->0) = -444.36768445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.1361303E-03 (-0.1559469E-05) number of electron 325.9999728 magnetization augmentation part 9.1464478 magnetization Broyden mixing: rms(total) = 0.75019E-03 rms(broyden)= 0.74103E-03 rms(prec ) = 0.79415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 6.6091 2.9022 2.4504 1.8253 1.2097 1.2097 1.3258 1.3258 1.0482 1.0482 0.8652 0.8652 0.3728 0.9251 0.8014 0.8014 0.5235 0.5235 0.5897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36769.85761938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39830118 PAW double counting = 34929.36621575 -34259.79920813 entropy T*S EENTRO = -0.01867482 eigenvalues EBANDS = -2570.64232073 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37403332 eV energy without entropy = -444.35535850 energy(sigma->0) = -444.36780838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5021165E-04 (-0.2603201E-05) number of electron 325.9999728 magnetization augmentation part 9.1465502 magnetization Broyden mixing: rms(total) = 0.67939E-03 rms(broyden)= 0.67746E-03 rms(prec ) = 0.72526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 6.7106 3.0472 2.4170 1.6252 1.6252 1.0617 1.0617 1.1339 1.1339 1.1589 0.8831 0.8831 0.8326 0.8326 0.3728 0.7735 0.7735 0.5235 0.5235 0.5897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36769.87367118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39742459 PAW double counting = 34927.71821607 -34258.15132279 entropy T*S EENTRO = -0.01867919 eigenvalues EBANDS = -2570.62532386 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37408353 eV energy without entropy = -444.35540434 energy(sigma->0) = -444.36785713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2134068E-04 (-0.4146474E-06) number of electron 325.9999728 magnetization augmentation part 9.1464164 magnetization Broyden mixing: rms(total) = 0.49959E-03 rms(broyden)= 0.49871E-03 rms(prec ) = 0.54459E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 6.7466 3.0025 2.2519 2.2519 1.0838 1.0838 1.3124 1.3124 1.2063 1.2063 1.0545 1.0545 0.8646 0.8646 0.3728 0.8216 0.7839 0.7839 0.5235 0.5235 0.5894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36769.88663786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39784098 PAW double counting = 34928.58840706 -34259.02154143 entropy T*S EENTRO = -0.01869232 eigenvalues EBANDS = -2570.61275411 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37410487 eV energy without entropy = -444.35541255 energy(sigma->0) = -444.36787410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.2891270E-04 (-0.8196090E-06) number of electron 325.9999728 magnetization augmentation part 9.1464382 magnetization Broyden mixing: rms(total) = 0.39882E-03 rms(broyden)= 0.39809E-03 rms(prec ) = 0.42484E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 7.2094 3.1634 2.5364 2.4141 1.6426 1.6426 1.0127 1.0127 1.2521 1.0669 1.0669 0.8531 0.8531 0.9772 0.9083 0.9083 0.3728 0.7944 0.7944 0.5235 0.5235 0.5900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36769.90690494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39793369 PAW double counting = 34928.04345215 -34258.47620028 entropy T*S EENTRO = -0.01867973 eigenvalues EBANDS = -2570.59300750 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37413378 eV energy without entropy = -444.35545406 energy(sigma->0) = -444.36790721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.2327855E-04 (-0.1573237E-06) number of electron 325.9999728 magnetization augmentation part 9.1464748 magnetization Broyden mixing: rms(total) = 0.29615E-03 rms(broyden)= 0.29606E-03 rms(prec ) = 0.31424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 7.2786 3.4200 2.5863 2.5863 1.8553 1.4049 1.4049 0.9888 0.9888 1.1455 1.1455 1.0040 1.0040 0.8633 0.8633 0.3728 0.8463 0.8463 0.7953 0.7953 0.5235 0.5235 0.5896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36769.91483311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39762459 PAW double counting = 34927.54661696 -34257.97926890 entropy T*S EENTRO = -0.01867722 eigenvalues EBANDS = -2570.58489220 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37415706 eV energy without entropy = -444.35547984 energy(sigma->0) = -444.36793132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8890907E-05 (-0.6805797E-07) number of electron 325.9999728 magnetization augmentation part 9.1464748 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22054.29739861 -Hartree energ DENC = -36769.91667161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39736122 PAW double counting = 34927.16350021 -34257.59616786 entropy T*S EENTRO = -0.01867792 eigenvalues EBANDS = -2570.58278282 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37416595 eV energy without entropy = -444.35548803 energy(sigma->0) = -444.36793998 -------------------------------------------------------------------------------------------------------- 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 -89.6083 2 -89.6504 3 -89.6078 4 -89.6179 5 -89.7432 6 -89.7543 7 -89.4745 8 -89.9514 9 -89.4760 10 -89.9449 11 -90.5010 12 -89.5789 13 -89.6209 14 -89.5853 15 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0.107E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50002 7.77329 0.68509 0.000779 0.007907 -0.000086 6.50229 9.75452 4.82071 -0.004472 0.003611 -0.004402 0.75165 7.77202 2.09220 0.001419 0.004891 0.004481 0.75336 9.70357 3.44512 -0.004153 0.000423 0.010219 6.54953 13.69957 4.72068 0.002195 0.024645 0.024231 0.79018 13.60850 3.33957 0.001621 -0.018272 -0.011241 6.51360 11.61234 0.70188 0.004739 -0.021644 0.010928 6.47285 5.80252 4.79060 0.002753 0.000406 0.002291 0.76202 11.60971 2.09230 -0.009252 -0.020222 -0.009665 0.72508 5.78440 3.40458 0.001761 -0.000277 0.001136 2.58725 16.62342 5.69051 -0.051818 -0.022645 0.077808 6.50185 7.78865 6.11727 0.002313 0.003788 0.002971 6.50719 9.71167 10.17688 0.006281 0.007046 -0.003376 0.75515 7.79721 7.51576 0.001396 0.002696 -0.001401 0.76091 9.77557 8.80168 -0.004818 -0.010517 0.003012 6.51559 13.60649 10.28088 -0.002896 -0.008923 0.024138 0.76710 13.70579 8.92167 0.004504 0.039217 -0.000464 6.51424 11.75215 6.09967 -0.003424 -0.008638 -0.005745 6.47322 5.78295 10.21562 0.001259 0.000092 -0.000749 0.75762 11.77260 7.51269 -0.002828 -0.026314 -0.002917 0.72643 5.80375 8.83223 0.001996 0.003510 -0.003299 2.66708 7.77240 0.68545 0.000063 -0.000357 0.000163 2.67058 9.75357 4.81858 0.005415 -0.026602 -0.020487 4.58345 7.77143 2.09043 0.000805 0.009729 0.006721 4.58808 9.70242 3.44379 0.002515 0.015126 0.001877 2.71962 13.64656 4.68663 -0.008251 0.036530 0.038231 4.64516 13.61628 3.33746 -0.008493 -0.011178 0.003803 2.67932 11.60318 0.71703 0.003364 -0.023055 0.025315 2.64163 5.79954 4.78977 0.000391 0.001790 0.001746 4.60267 11.61339 2.09315 0.016290 -0.016762 -0.021381 4.55714 5.78530 3.40379 0.000992 -0.001823 0.002109 2.66963 7.78709 6.11515 0.000396 -0.003194 0.003042 2.67460 9.71118 10.18059 -0.005448 -0.001584 -0.005042 4.58529 7.79330 7.51468 0.000498 -0.008135 -0.006342 4.59017 9.76602 8.80303 0.004594 -0.019729 0.012463 2.66622 13.58876 10.30397 0.030510 -0.003145 0.012652 4.57571 13.64232 8.94241 0.030076 0.028320 -0.021173 2.67421 11.74027 6.10756 0.000437 -0.027394 -0.003745 2.64150 5.78231 10.21660 0.000349 -0.002218 0.000348 4.59505 11.74760 7.50136 0.004048 -0.015859 0.012977 4.55719 5.80254 8.83199 -0.000681 -0.002928 -0.000435 4.60207 16.66126 8.05038 -0.052443 0.012174 -0.052908 2.74380 15.00425 5.63079 0.000170 0.041538 -0.013006 0.85465 14.93477 2.30184 -0.009857 -0.006479 0.000060 2.55821 4.50161 5.86642 0.001455 0.006077 0.000207 0.64054 4.47552 2.34101 0.002208 0.003713 0.001893 2.77337 14.91022 0.50267 -0.004480 -0.002856 0.009284 0.92775 15.13945 8.10317 -0.067443 -0.032547 0.029752 2.55700 4.47535 0.44491 0.002607 0.001607 -0.000663 0.64265 4.51381 7.74605 0.002277 0.003464 0.002079 6.49912 15.06589 5.65833 -0.044262 -0.054891 -0.021514 4.70435 14.93071 2.28912 0.000077 0.001052 0.002221 6.38875 4.50649 5.86924 0.002065 0.001603 -0.001081 4.47362 4.47629 2.34044 0.001651 0.000740 0.001873 6.60309 14.93087 0.48125 -0.001202 0.010291 0.005386 4.54972 15.03601 8.05775 -0.030825 -0.011512 0.022985 6.38957 4.47652 0.44448 0.001132 0.002832 -0.001416 4.47333 4.51145 7.74749 0.001937 0.000213 0.001408 0.09025 15.02256 1.64713 -0.003484 0.014816 0.001626 7.14946 4.42416 6.52147 0.002343 -0.000925 0.000589 1.39912 4.38843 1.68873 0.002304 -0.000547 -0.000339 2.00767 15.02808 1.14966 -0.001762 0.009207 0.004882 0.17590 15.75471 7.99495 -0.037029 -0.007931 0.022068 7.14763 4.39060 1.09775 0.001639 -0.000997 0.000270 1.40398 4.42776 7.09505 0.002028 -0.000667 0.000463 7.21658 15.73209 5.62931 0.011390 0.035226 -0.027257 3.92987 15.02646 1.64605 0.001401 0.005405 0.007585 3.31819 4.41846 6.51914 0.002573 0.001923 0.000684 5.23179 4.38988 1.68760 0.002068 -0.001104 -0.000260 5.83853 15.03492 1.13666 0.004448 -0.001287 -0.016777 3.31542 4.38904 1.09755 0.002562 -0.000625 0.001273 5.23448 4.42737 7.09599 0.002661 -0.001109 -0.000452 3.48283 18.33761 6.94347 -0.033270 -0.032234 0.018143 3.52615 17.29598 6.91560 0.050085 -0.064330 0.001157 6.14445 17.06489 7.81590 0.041795 -0.017318 -0.047078 2.87853 17.23090 4.24671 0.117454 0.013031 -0.086047 4.29643 17.23920 9.50620 -0.031502 -0.034953 0.084452 1.01126 16.94516 5.88502 -0.044005 -0.052228 -0.021558 3.35789 20.06456 7.10975 0.052038 0.055974 -0.064750 4.39064 19.79708 5.85874 0.021969 0.215345 -0.025950 ----------------------------------------------------------------------------------- total drift: -0.001903 -0.002358 -0.027535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3741659534 eV energy without entropy= -444.3554880343 energy(sigma->0) = -444.36793998 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.163 1.793 6 0.709 0.930 0.151 1.790 7 0.726 0.939 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.725 0.940 0.059 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.956 0.485 2.070 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 0.929 0.151 1.789 17 0.705 0.925 0.163 1.792 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.706 25 0.723 0.930 0.062 1.715 26 0.705 0.920 0.165 1.790 27 0.709 0.928 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 1.723 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 1.708 36 0.710 0.933 0.153 1.795 37 0.704 0.921 0.167 1.792 38 0.724 0.923 0.056 1.703 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.702 41 0.706 0.916 0.148 1.770 42 0.628 0.958 0.488 2.074 43 1.236 2.975 0.005 4.216 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 4.187 47 1.247 2.935 0.009 4.192 48 1.245 2.940 0.010 4.195 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.196 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.978 0.005 4.218 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 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 0.153 67 0.136 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 0.144 0.004 0.000 0.149 74 0.960 2.266 0.008 3.234 75 1.472 3.754 0.005 5.231 76 1.474 3.751 0.006 5.231 77 1.474 3.751 0.006 5.231 78 1.471 3.756 0.005 5.232 79 1.503 3.556 0.004 5.063 80 1.505 3.547 0.003 5.055 -------------------------------------------------- tot 61.83 110.41 5.01 177.24 total amount of memory used by VASP MPI-rank0 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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): 762.444 User time (sec): 760.564 System time (sec): 1.880 Elapsed time (sec): 762.543 Maximum memory used (kb): 1592128. Average memory used (kb): N/A Minor page faults: 174912 Major page faults: 0 Voluntary context switches: 8462