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 12:19:26 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.347 0.658 0.521- 76 1.60 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.098 0.541 0.823- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.40 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.39 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.39 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.39 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.364 0.593 0.518- 11 1.63 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.596 0.743- 63 0.99 17 1.65 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.842 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.591 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.176 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.016 0.622 0.739- 48 0.99 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.519- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.432 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.726 0.640- 74 1.04 74 0.471 0.685 0.633- 73 1.04 11 1.69 42 1.69 75 0.808 0.672 0.721- 42 1.61 76 0.391 0.680 0.387- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.142 0.671 0.538- 11 1.62 79 0.421 0.793 0.668- 80 1.65 80 0.579 0.796 0.566- 79 1.65 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) 0.847816740 0.306656490 0.063409590 0.848072970 0.385018160 0.444745050 0.097654420 0.306688450 0.193231110 0.097996340 0.382912220 0.318070940 0.853669430 0.540698460 0.434805370 0.103298710 0.537091820 0.308553120 0.849149690 0.457905810 0.065123120 0.844168350 0.228839800 0.441992190 0.099061090 0.458111160 0.193087310 0.094229320 0.228200020 0.314242320 0.347039580 0.657504400 0.520960110 0.847656620 0.307314370 0.564203200 0.849058980 0.383029060 0.938989750 0.097740650 0.307381180 0.693144190 0.098906390 0.385274400 0.811953590 0.849254130 0.536631540 0.949177600 0.097809620 0.540560570 0.822736950 0.849706800 0.463849670 0.562888780 0.844131140 0.228090850 0.942785690 0.098668510 0.463907530 0.693047860 0.094128400 0.228866070 0.814999230 0.347580820 0.306613540 0.063433300 0.348400040 0.384773260 0.444398940 0.597678130 0.306548890 0.193004030 0.598475100 0.382764560 0.317705560 0.355402550 0.539125200 0.433364820 0.605354160 0.536867640 0.307151170 0.348701510 0.457825390 0.065556550 0.344346660 0.228743070 0.441950540 0.599481900 0.457901270 0.192548210 0.594280420 0.228054910 0.313986290 0.347795840 0.307184320 0.564243210 0.348436460 0.383005050 0.939203340 0.597773080 0.307380700 0.693275390 0.598756570 0.385178150 0.812566730 0.347493250 0.536499690 0.950021970 0.596907560 0.539145880 0.824273040 0.349204620 0.463221200 0.563741460 0.343974380 0.228050390 0.942854610 0.599613750 0.463583420 0.692652240 0.594068540 0.228857130 0.815128300 0.604484460 0.658270670 0.740954630 0.363637630 0.593423930 0.518285440 0.111493220 0.589505270 0.212896000 0.333318110 0.177620450 0.541596440 0.083157960 0.176552280 0.216048480 0.360660440 0.588565680 0.045993400 0.112438940 0.595841390 0.742721230 0.333119160 0.176427150 0.041103990 0.083353260 0.177861410 0.715004800 0.842481070 0.595782320 0.517027120 0.613673530 0.588714890 0.210211700 0.833312350 0.177780870 0.541817380 0.583355660 0.176372810 0.215882030 0.862088120 0.589074400 0.044339540 0.591118670 0.594175260 0.742636830 0.833377980 0.176485130 0.041095040 0.583270210 0.177889080 0.715046170 0.011787450 0.593081550 0.152596360 0.932575440 0.174526240 0.602017940 0.182157050 0.173086160 0.155881240 0.261198310 0.593130790 0.106080790 0.016342840 0.622122900 0.738914730 0.932241420 0.173149770 0.101448470 0.182660140 0.174533580 0.654893190 0.939777420 0.620819780 0.518794650 0.512487770 0.592805820 0.151178840 0.432479730 0.174357660 0.601849780 0.682247660 0.172973110 0.155582670 0.762112920 0.593068480 0.104624120 0.432148950 0.172997690 0.101273950 0.682590710 0.174618960 0.654910750 0.458239650 0.725502620 0.640239690 0.471071410 0.684597130 0.633047840 0.807871520 0.672167520 0.721173040 0.391431290 0.680033520 0.386957880 0.561754940 0.681060510 0.874931290 0.141867930 0.670613510 0.537959560 0.420727990 0.793284320 0.668320840 0.578986110 0.795703990 0.565706720 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) 0.84781674 0.30665649 0.06340959 0.84807297 0.38501816 0.44474505 0.09765442 0.30668845 0.19323111 0.09799634 0.38291222 0.31807094 0.85366943 0.54069846 0.43480537 0.10329871 0.53709182 0.30855312 0.84914969 0.45790581 0.06512312 0.84416835 0.22883980 0.44199219 0.09906109 0.45811116 0.19308731 0.09422932 0.22820002 0.31424232 0.34703958 0.65750440 0.52096011 0.84765662 0.30731437 0.56420320 0.84905898 0.38302906 0.93898975 0.09774065 0.30738118 0.69314419 0.09890639 0.38527440 0.81195359 0.84925413 0.53663154 0.94917760 0.09780962 0.54056057 0.82273695 0.84970680 0.46384967 0.56288878 0.84413114 0.22809085 0.94278569 0.09866851 0.46390753 0.69304786 0.09412840 0.22886607 0.81499923 0.34758082 0.30661354 0.06343330 0.34840004 0.38477326 0.44439894 0.59767813 0.30654889 0.19300403 0.59847510 0.38276456 0.31770556 0.35540255 0.53912520 0.43336482 0.60535416 0.53686764 0.30715117 0.34870151 0.45782539 0.06555655 0.34434666 0.22874307 0.44195054 0.59948190 0.45790127 0.19254821 0.59428042 0.22805491 0.31398629 0.34779584 0.30718432 0.56424321 0.34843646 0.38300505 0.93920334 0.59777308 0.30738070 0.69327539 0.59875657 0.38517815 0.81256673 0.34749325 0.53649969 0.95002197 0.59690756 0.53914588 0.82427304 0.34920462 0.46322120 0.56374146 0.34397438 0.22805039 0.94285461 0.59961375 0.46358342 0.69265224 0.59406854 0.22885713 0.81512830 0.60448446 0.65827067 0.74095463 0.36363763 0.59342393 0.51828544 0.11149322 0.58950527 0.21289600 0.33331811 0.17762045 0.54159644 0.08315796 0.17655228 0.21604848 0.36066044 0.58856568 0.04599340 0.11243894 0.59584139 0.74272123 0.33311916 0.17642715 0.04110399 0.08335326 0.17786141 0.71500480 0.84248107 0.59578232 0.51702712 0.61367353 0.58871489 0.21021170 0.83331235 0.17778087 0.54181738 0.58335566 0.17637281 0.21588203 0.86208812 0.58907440 0.04433954 0.59111867 0.59417526 0.74263683 0.83337798 0.17648513 0.04109504 0.58327021 0.17788908 0.71504617 0.01178745 0.59308155 0.15259636 0.93257544 0.17452624 0.60201794 0.18215705 0.17308616 0.15588124 0.26119831 0.59313079 0.10608079 0.01634284 0.62212290 0.73891473 0.93224142 0.17314977 0.10144847 0.18266014 0.17453358 0.65489319 0.93977742 0.62081978 0.51879465 0.51248777 0.59280582 0.15117884 0.43247973 0.17435766 0.60184978 0.68224766 0.17297311 0.15558267 0.76211292 0.59306848 0.10462412 0.43214895 0.17299769 0.10127395 0.68259071 0.17461896 0.65491075 0.45823965 0.72550262 0.64023969 0.47107141 0.68459713 0.63304784 0.80787152 0.67216752 0.72117304 0.39143129 0.68003352 0.38695788 0.56175494 0.68106051 0.87493129 0.14186793 0.67061351 0.53795956 0.42072799 0.79328432 0.66832084 0.57898611 0.79570399 0.56570672 position of ions in cartesian coordinates (Angst): 6.49690446 7.76644360 0.68718621 6.49886798 9.75104692 4.81981774 0.74833559 7.76725302 2.09409578 0.75095575 9.69771147 3.44701748 6.54175421 13.69383734 4.71209884 0.79158834 13.60249485 3.34387039 6.50711899 11.59701413 0.70575618 6.46894648 5.79564254 4.78998428 0.75911504 11.60221486 2.09253738 0.72208870 5.77943935 3.40552572 2.65939901 16.65208794 5.64578016 6.49567744 7.78310520 6.11441677 6.50642387 9.70067058 10.17607606 0.74899638 7.78479724 7.51178380 0.75792956 9.75753651 8.79935216 6.50791932 13.59083771 10.28648444 0.74952490 13.69034511 8.91621424 6.51138818 11.74754951 6.10017206 6.46866134 5.77667449 10.21721365 0.75610666 11.74901489 7.51073985 0.72131534 5.79630786 8.83235856 2.66354658 7.76535584 0.68744316 2.66982435 9.74484454 4.81606686 4.58006728 7.76371850 2.09163485 4.58617454 9.69397180 3.44305776 2.72348528 13.65399264 4.69648723 4.63888946 13.59681722 3.32867709 2.67213454 11.59497739 0.71045338 2.63876289 5.79319274 4.78953291 4.59388975 11.59689914 2.08669501 4.55403029 5.77576426 3.40275106 2.66519430 7.77981153 6.11485037 2.67010344 9.70006250 10.17839079 4.58079489 7.78478508 7.51320565 4.58833147 9.75509886 8.80599692 2.66287552 13.58749845 10.29563509 4.57416232 13.65451639 8.93286125 2.67598992 11.73163276 6.10941277 2.63591007 5.77564979 10.21796055 4.59490013 11.74080641 7.50645241 4.55240663 5.79608145 8.83375732 4.63222487 16.67149464 8.02991797 2.78659152 15.02917314 5.61679407 0.85438369 14.92992837 2.30720930 2.55425001 4.49845104 5.86942144 0.63724776 4.47139835 2.34137355 2.76377702 14.90613212 0.49844243 0.86163084 15.09039821 8.04906308 2.55272543 4.46822929 0.44545463 0.63874437 4.50455364 7.74869292 6.45601669 15.08890219 5.60315733 4.70264163 14.90991105 2.27811885 6.38575587 4.50251387 5.87181582 4.47031276 4.46685306 2.33956969 6.60626747 14.91901607 0.48051912 4.52980148 15.04820147 8.04814841 6.38625880 4.46969770 0.44535763 4.46965795 4.50525442 7.74914126 0.09032841 15.02050195 1.65372643 7.14641885 4.42008646 6.52422494 1.39588769 4.38361471 1.68932553 2.00158877 15.02174901 1.14962510 0.12523682 15.75600899 8.00781105 7.14385923 4.38522570 1.09942345 1.39974292 4.42027235 7.09724777 7.20160835 15.72300591 5.62231251 3.92724503 15.01351876 1.63836440 3.31413542 4.41581697 6.52240255 5.22813204 4.38075158 1.68608985 5.84014752 15.02017094 1.13383879 3.31160062 4.38137410 1.09753213 5.23076087 4.42243470 7.09743807 3.51153626 18.37422445 6.93844398 3.60986732 17.33824383 6.86050403 6.19080024 17.02344905 7.81553974 2.99957712 17.22266493 4.19356315 4.30478428 17.24867469 9.48185787 1.08714813 16.98409188 5.83000762 3.22408066 20.09087735 7.24276671 4.43682846 20.15215839 6.13071081 -------------------------------------------------------------------------------------------------------- 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 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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 2361 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2087864E+04 (-0.1160597E+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 = 21704.99255827 -Hartree energ DENC = -35889.37006338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63580295 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00300416 eigenvalues EBANDS = -537.48511128 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2087.86354362 eV energy without entropy = 2087.86053946 energy(sigma->0) = 2087.86254223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229081E+04 (-0.2141577E+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 = 21704.99255827 -Hartree energ DENC = -35889.37006338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63580295 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00660114 eigenvalues EBANDS = -2766.57012453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.21787265 eV energy without entropy = -141.22447380 energy(sigma->0) = -141.22007304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3206880E+03 (-0.3167243E+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 = 21704.99255827 -Hartree energ DENC = -35889.37006338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63580295 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02417193 eigenvalues EBANDS = -3087.22731504 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.90583624 eV energy without entropy = -461.88166431 energy(sigma->0) = -461.89777893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1374125E+02 (-0.1358329E+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 = 21704.99255827 -Hartree energ DENC = -35889.37006338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63580295 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02873142 eigenvalues EBANDS = -3100.96400278 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.64708346 eV energy without entropy = -475.61835204 energy(sigma->0) = -475.63750632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2116 total energy-change (2. order) :-0.4675938E+00 (-0.4672790E+00) number of electron 325.9999847 magnetization augmentation part 12.3490248 magnetization Broyden mixing: rms(total) = 0.43387E+01 rms(broyden)= 0.43356E+01 rms(prec ) = 0.45444E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -35889.37006338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63580295 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02917351 eigenvalues EBANDS = -3101.43115451 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.11467729 eV energy without entropy = -476.08550378 energy(sigma->0) = -476.10495279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1900925E+02 (-0.1961641E+02) number of electron 325.9999865 magnetization augmentation part 7.8738130 magnetization Broyden mixing: rms(total) = 0.41101E+01 rms(broyden)= 0.41082E+01 rms(prec ) = 0.45090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5393 0.5393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36273.01608702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.97692352 PAW double counting = 19958.53030433 -19290.15164834 entropy T*S EENTRO = 0.02170154 eigenvalues EBANDS = -2719.34105304 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.10542652 eV energy without entropy = -457.12712807 energy(sigma->0) = -457.11266037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.4864266E+01 (-0.4209065E+01) number of electron 325.9999879 magnetization augmentation part 9.6014726 magnetization Broyden mixing: rms(total) = 0.21993E+01 rms(broyden)= 0.21967E+01 rms(prec ) = 0.23398E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7617 1.1606 0.3629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36316.08488396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35141907 PAW double counting = 23577.12472428 -22906.69903239 entropy T*S EENTRO = -0.02404741 eigenvalues EBANDS = -2671.78377234 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.24116027 eV energy without entropy = -452.21711286 energy(sigma->0) = -452.23314446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6816804E+01 (-0.9752697E+00) number of electron 325.9999868 magnetization augmentation part 9.2815234 magnetization Broyden mixing: rms(total) = 0.10468E+01 rms(broyden)= 0.10428E+01 rms(prec ) = 0.10887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9556 1.5571 0.9359 0.3737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36359.16753137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.18582587 PAW double counting = 29065.49671804 -28396.01780629 entropy T*S EENTRO = -0.06493977 eigenvalues EBANDS = -2625.73105511 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42435614 eV energy without entropy = -445.35941638 energy(sigma->0) = -445.40270956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.3539463E+00 (-0.5725142E+00) number of electron 325.9999850 magnetization augmentation part 8.9727851 magnetization Broyden mixing: rms(total) = 0.89062E+00 rms(broyden)= 0.88516E+00 rms(prec ) = 0.92127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9010 1.6201 0.3919 0.9216 0.6705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36386.29061476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.11864143 PAW double counting = 33018.79640215 -32349.72408138 entropy T*S EENTRO = 0.00365014 eigenvalues EBANDS = -2601.84883991 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07040984 eV energy without entropy = -445.07405998 energy(sigma->0) = -445.07162656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6707441E+00 (-0.9049946E-01) number of electron 325.9999860 magnetization augmentation part 9.0778806 magnetization Broyden mixing: rms(total) = 0.41890E+00 rms(broyden)= 0.41790E+00 rms(prec ) = 0.43161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 2.1406 1.3981 1.0449 0.3878 0.5484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36397.82838730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.00983650 PAW double counting = 33788.60319585 -33119.35730622 entropy T*S EENTRO = -0.02664036 eigenvalues EBANDS = -2590.67479667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39966572 eV energy without entropy = -444.37302536 energy(sigma->0) = -444.39078560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.6609748E+00 (-0.5096557E+00) number of electron 325.9999879 magnetization augmentation part 9.7162033 magnetization Broyden mixing: rms(total) = 0.12698E+01 rms(broyden)= 0.12605E+01 rms(prec ) = 0.14031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 2.2135 1.0224 1.0224 0.5238 0.4512 0.3389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36417.07534831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56993081 PAW double counting = 34897.30068984 -34227.74956509 entropy T*S EENTRO = 0.01269228 eigenvalues EBANDS = -2573.99347252 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06064050 eV energy without entropy = -445.07333279 energy(sigma->0) = -445.06487126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.8082257E+00 (-0.2952346E+00) number of electron 325.9999858 magnetization augmentation part 9.0578422 magnetization Broyden mixing: rms(total) = 0.27485E+00 rms(broyden)= 0.24415E+00 rms(prec ) = 0.26159E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9805 2.3367 1.5479 0.8860 0.8860 0.5646 0.4001 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36413.12826425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96776762 PAW double counting = 35095.08855292 -34425.70669625 entropy T*S EENTRO = -0.02402756 eigenvalues EBANDS = -2577.32417977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25241481 eV energy without entropy = -444.22838725 energy(sigma->0) = -444.24440563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1399165E+00 (-0.2460048E-01) number of electron 325.9999861 magnetization augmentation part 9.1368430 magnetization Broyden mixing: rms(total) = 0.41007E-01 rms(broyden)= 0.40726E-01 rms(prec ) = 0.46261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 2.1722 2.1722 0.9548 0.9548 0.8329 0.5601 0.4005 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36415.59569606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06877091 PAW double counting = 35087.19070536 -34417.68839246 entropy T*S EENTRO = -0.01843612 eigenvalues EBANDS = -2575.22371538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39233127 eV energy without entropy = -444.37389515 energy(sigma->0) = -444.38618590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.8307314E-03 (-0.1281060E-02) number of electron 325.9999861 magnetization augmentation part 9.1410363 magnetization Broyden mixing: rms(total) = 0.23402E-01 rms(broyden)= 0.23288E-01 rms(prec ) = 0.26735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0756 2.4259 2.2632 0.9746 0.9746 0.9839 0.8533 0.5584 0.4012 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36415.43271229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07169698 PAW double counting = 34985.67662989 -34316.12080484 entropy T*S EENTRO = -0.01878181 eigenvalues EBANDS = -2575.44362242 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39316200 eV energy without entropy = -444.37438019 energy(sigma->0) = -444.38690140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5543859E-02 (-0.1140186E-02) number of electron 325.9999861 magnetization augmentation part 9.1627503 magnetization Broyden mixing: rms(total) = 0.46364E-01 rms(broyden)= 0.46208E-01 rms(prec ) = 0.51624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0910 2.5258 2.5258 1.3181 0.8376 0.8376 0.8939 0.7686 0.5566 0.4013 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36416.63714405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15100083 PAW double counting = 34935.04086909 -34265.44857037 entropy T*S EENTRO = -0.02087760 eigenvalues EBANDS = -2574.35841624 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39870586 eV energy without entropy = -444.37782826 energy(sigma->0) = -444.39174666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.4755320E-03 (-0.1253827E-03) number of electron 325.9999861 magnetization augmentation part 9.1445871 magnetization Broyden mixing: rms(total) = 0.93719E-02 rms(broyden)= 0.86869E-02 rms(prec ) = 0.11369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 2.8544 2.5034 1.4906 0.9469 0.9469 0.9248 0.4013 0.7662 0.7662 0.5526 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36417.08056826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18560594 PAW double counting = 34901.02338312 -34231.43448400 entropy T*S EENTRO = -0.01895545 eigenvalues EBANDS = -2573.94859522 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39918139 eV energy without entropy = -444.38022594 energy(sigma->0) = -444.39286291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.2690669E-02 (-0.9484980E-04) number of electron 325.9999860 magnetization augmentation part 9.1377059 magnetization Broyden mixing: rms(total) = 0.12460E-01 rms(broyden)= 0.12300E-01 rms(prec ) = 0.14023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1401 2.8974 2.5748 1.5247 1.0723 1.0723 0.9714 0.8175 0.8175 0.4013 0.5562 0.7305 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36417.53667031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21553198 PAW double counting = 34892.02720126 -34222.43909020 entropy T*S EENTRO = -0.01942795 eigenvalues EBANDS = -2573.52384933 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40187206 eV energy without entropy = -444.38244411 energy(sigma->0) = -444.39539608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1526115E-02 (-0.3465950E-04) number of electron 325.9999860 magnetization augmentation part 9.1383793 magnetization Broyden mixing: rms(total) = 0.12093E-01 rms(broyden)= 0.12084E-01 rms(prec ) = 0.13479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 3.2978 2.3797 2.3797 1.1540 1.1540 1.0749 1.0749 0.8511 0.8511 0.7051 0.5556 0.4013 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36417.73155096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21781010 PAW double counting = 34887.22924184 -34217.64193969 entropy T*S EENTRO = -0.01951230 eigenvalues EBANDS = -2573.33187964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40339818 eV energy without entropy = -444.38388588 energy(sigma->0) = -444.39689408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2976435E-02 (-0.6096253E-04) number of electron 325.9999861 magnetization augmentation part 9.1422210 magnetization Broyden mixing: rms(total) = 0.29148E-02 rms(broyden)= 0.28079E-02 rms(prec ) = 0.34939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 3.3723 2.4342 2.4342 1.1593 1.1593 0.2448 1.1151 0.9763 0.9763 0.4013 0.8485 0.8485 0.5555 0.7148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36418.39308217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23472479 PAW double counting = 34892.40207680 -34222.82030071 entropy T*S EENTRO = -0.01907985 eigenvalues EBANDS = -2572.68514597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40637461 eV energy without entropy = -444.38729476 energy(sigma->0) = -444.40001466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7456668E-03 (-0.1361692E-04) number of electron 325.9999860 magnetization augmentation part 9.1434868 magnetization Broyden mixing: rms(total) = 0.24883E-02 rms(broyden)= 0.24834E-02 rms(prec ) = 0.29118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 3.3301 2.4734 2.4734 1.1747 1.1747 1.1091 1.1091 0.8790 0.8790 0.2448 0.4013 0.8121 0.8121 0.5556 0.6882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36418.40668625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23069367 PAW double counting = 34892.90300028 -34223.32011074 entropy T*S EENTRO = -0.01908780 eigenvalues EBANDS = -2572.66936192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40712028 eV energy without entropy = -444.38803248 energy(sigma->0) = -444.40075768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3402850E-03 (-0.4933514E-05) number of electron 325.9999861 magnetization augmentation part 9.1443155 magnetization Broyden mixing: rms(total) = 0.18295E-02 rms(broyden)= 0.18177E-02 rms(prec ) = 0.23334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 4.1416 2.5712 2.5712 1.4949 1.4949 0.9886 0.9886 0.9936 0.9936 1.0116 0.2448 0.4013 0.8283 0.8283 0.7085 0.5556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36418.48244649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23139115 PAW double counting = 34896.64672068 -34227.06438642 entropy T*S EENTRO = -0.01902522 eigenvalues EBANDS = -2572.59414675 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40746056 eV energy without entropy = -444.38843535 energy(sigma->0) = -444.40111882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7843904E-03 (-0.9383618E-05) number of electron 325.9999861 magnetization augmentation part 9.1442438 magnetization Broyden mixing: rms(total) = 0.17836E-02 rms(broyden)= 0.17826E-02 rms(prec ) = 0.20422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 5.2998 2.7585 2.3943 1.9831 1.3468 1.3468 1.0249 1.0249 0.2448 0.4013 0.9147 0.9147 0.9339 0.8112 0.8112 0.5555 0.7026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36418.68990607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23440909 PAW double counting = 34900.93759373 -34231.35566990 entropy T*S EENTRO = -0.01901769 eigenvalues EBANDS = -2572.39008659 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40824495 eV energy without entropy = -444.38922727 energy(sigma->0) = -444.40190572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.2529667E-03 (-0.4108058E-05) number of electron 325.9999861 magnetization augmentation part 9.1448198 magnetization Broyden mixing: rms(total) = 0.34299E-02 rms(broyden)= 0.34256E-02 rms(prec ) = 0.37967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 6.2275 2.9398 2.2200 2.2200 1.3552 1.3552 0.9934 0.9934 0.9830 0.9830 0.2448 0.4013 0.5555 0.8324 0.8324 0.8933 0.8933 0.6942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36418.73338852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23094817 PAW double counting = 34899.88991958 -34230.30714346 entropy T*S EENTRO = -0.01896997 eigenvalues EBANDS = -2572.34429619 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40849792 eV energy without entropy = -444.38952795 energy(sigma->0) = -444.40217460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.7006409E-04 (-0.1347851E-05) number of electron 325.9999861 magnetization augmentation part 9.1445851 magnetization Broyden mixing: rms(total) = 0.23355E-02 rms(broyden)= 0.23337E-02 rms(prec ) = 0.25709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 6.3485 3.0351 2.2301 2.2301 1.4996 1.4996 0.9998 0.9998 0.2448 0.4013 1.0727 0.5555 0.9407 0.9407 0.7016 0.8386 0.8386 0.8435 0.8435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36418.71140716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22908928 PAW double counting = 34898.81678482 -34229.23339682 entropy T*S EENTRO = -0.01900669 eigenvalues EBANDS = -2572.36506390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40856798 eV energy without entropy = -444.38956130 energy(sigma->0) = -444.40223242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.5059598E-04 (-0.5178492E-06) number of electron 325.9999861 magnetization augmentation part 9.1441069 magnetization Broyden mixing: rms(total) = 0.10909E-02 rms(broyden)= 0.10823E-02 rms(prec ) = 0.11926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 6.7622 3.0927 2.3221 2.3221 1.6278 1.6278 1.0660 1.0660 0.2448 0.4013 0.9767 0.9767 1.0355 1.0355 0.5555 0.9474 0.9474 0.8103 0.8103 0.6993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36418.71282499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22931472 PAW double counting = 34898.96622364 -34229.38278979 entropy T*S EENTRO = -0.01905103 eigenvalues EBANDS = -2572.36392361 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40861858 eV energy without entropy = -444.38956755 energy(sigma->0) = -444.40226824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4800878E-04 (-0.7027297E-06) number of electron 325.9999861 magnetization augmentation part 9.1437362 magnetization Broyden mixing: rms(total) = 0.31975E-03 rms(broyden)= 0.29798E-03 rms(prec ) = 0.32584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 7.0002 3.1680 2.4698 2.2282 1.5678 1.5678 1.5596 1.0296 1.0296 0.2448 0.4013 1.1236 1.1236 0.9368 0.9368 0.5555 0.8282 0.8282 0.6985 0.8881 0.8881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36418.71922671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22983670 PAW double counting = 34899.18192046 -34229.59848939 entropy T*S EENTRO = -0.01908562 eigenvalues EBANDS = -2572.35805452 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40866659 eV energy without entropy = -444.38958097 energy(sigma->0) = -444.40230472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2304673E-04 (-0.1952631E-06) number of electron 325.9999861 magnetization augmentation part 9.1436062 magnetization Broyden mixing: rms(total) = 0.28636E-03 rms(broyden)= 0.28314E-03 rms(prec ) = 0.30541E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4950 7.2266 3.2323 2.8219 2.3076 1.8593 1.5232 1.5232 1.0872 1.0872 0.2448 0.4013 1.1009 1.0184 1.0184 0.9346 0.9346 0.5555 0.7000 0.8603 0.8603 0.7962 0.7962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36418.72861839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23018562 PAW double counting = 34899.01608998 -34229.43286787 entropy T*S EENTRO = -0.01909235 eigenvalues EBANDS = -2572.34881910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40868964 eV energy without entropy = -444.38959728 energy(sigma->0) = -444.40232552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.9778079E-05 (-0.1035792E-06) number of electron 325.9999861 magnetization augmentation part 9.1436062 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21704.99255827 -Hartree energ DENC = -36418.73173994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23027694 PAW double counting = 34898.89440021 -34229.31115291 entropy T*S EENTRO = -0.01909254 eigenvalues EBANDS = -2572.34582365 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40869941 eV energy without entropy = -444.38960687 energy(sigma->0) = -444.40233523 -------------------------------------------------------------------------------------------------------- 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 -89.6002 2 -89.6505 3 -89.6019 4 -89.6168 5 -89.7423 6 -89.7649 7 -89.4816 8 -89.9455 9 -89.4889 10 -89.9375 11 -90.5482 12 -89.5767 13 -89.6173 14 -89.5770 15 -89.6523 16 -89.7356 17 -89.7295 18 -89.5879 19 -89.9359 20 -89.5856 21 -89.9441 22 -89.5987 23 -89.6585 24 -89.5995 25 -89.6127 26 -89.8925 27 -89.7168 28 -89.4582 29 -89.9473 30 -89.4630 31 -89.9382 32 -89.5799 33 -89.6153 34 -89.5812 35 -89.6625 36 -89.6927 37 -89.8787 38 -89.6186 39 -89.9355 40 -89.6201 41 -89.9455 42 -90.5428 43 -76.5693 44 -76.6078 45 -76.7376 46 -76.7430 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-.432E+02 -.794E-04 0.209E-02 -.126E-02 0.204E+03 -.743E+03 0.547E+02 -.245E+03 0.756E+03 -.490E+02 0.409E+02 -.124E+02 -.576E+01 0.286E-03 0.177E-02 0.642E-03 0.192E+03 -.700E+03 -.188E+03 -.204E+03 0.705E+03 0.199E+03 0.114E+02 -.583E+01 -.106E+02 0.436E-02 0.922E-03 -.331E-02 -.203E+03 -.680E+03 0.204E+03 0.214E+03 0.683E+03 -.215E+03 -.116E+02 -.289E+01 0.106E+02 -.376E-02 0.429E-03 0.369E-02 ----------------------------------------------------------------------------------------------- -.758E+02 0.374E+00 0.257E+00 0.227E-12 0.239E-11 0.568E-13 0.758E+02 -.444E+00 -.284E+00 -.543E-03 0.148E-01 0.207E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49690 7.76644 0.68719 -0.000627 -0.000490 0.002712 6.49887 9.75105 4.81982 -0.002901 0.002193 -0.003753 0.74834 7.76725 2.09410 0.000573 -0.001364 -0.001459 0.75096 9.69771 3.44702 -0.001669 -0.002414 0.003564 6.54175 13.69384 4.71210 -0.013345 -0.030833 -0.017551 0.79159 13.60249 3.34387 0.007857 0.009034 0.031159 6.50712 11.59701 0.70576 0.004593 0.005165 -0.010552 6.46895 5.79564 4.78998 0.002741 0.000816 -0.004844 0.75912 11.60221 2.09254 0.003823 0.006382 0.000156 0.72209 5.77944 3.40553 0.000308 0.000747 0.003770 2.65940 16.65209 5.64578 -0.004365 -0.035809 0.001434 6.49568 7.78311 6.11442 0.001976 -0.002864 0.002146 6.50642 9.70067 10.17608 0.001325 -0.004816 -0.004733 0.74900 7.78480 7.51178 0.001250 -0.004760 -0.003747 0.75793 9.75754 8.79935 -0.000142 -0.003310 0.009544 6.50792 13.59084 10.28648 0.012526 0.010180 -0.041187 0.74952 13.69035 8.91621 0.026185 -0.172361 0.075142 6.51139 11.74755 6.10017 0.001822 0.006600 0.001195 6.46866 5.77667 10.21721 0.001965 0.001701 -0.005483 0.75611 11.74901 7.51074 -0.002840 0.034997 0.030241 0.72132 5.79631 8.83236 0.002722 -0.001063 0.002739 2.66355 7.76536 0.68744 0.000151 -0.001825 0.000052 2.66982 9.74484 4.81607 0.000584 0.011435 -0.003370 4.58007 7.76372 2.09163 0.002184 -0.001412 -0.001536 4.58617 9.69397 3.44306 -0.000335 -0.005207 0.006323 2.72349 13.65399 4.69649 0.015940 0.007854 -0.001455 4.63889 13.59682 3.32868 -0.015496 0.009851 0.023542 2.67213 11.59498 0.71045 0.001450 0.004144 -0.002736 2.63876 5.79319 4.78953 0.002034 0.001455 -0.004845 4.59389 11.59690 2.08670 0.001985 -0.004522 -0.009984 4.55403 5.77576 3.40275 0.001745 0.003426 0.004091 2.66519 7.77981 6.11485 0.002373 -0.000837 0.001397 2.67010 9.70006 10.17839 -0.002222 -0.002038 -0.000912 4.58079 7.78479 7.51321 0.001641 -0.000636 -0.000213 4.58833 9.75510 8.80600 0.000004 0.005194 0.005705 2.66288 13.58750 10.29564 -0.024588 -0.007434 -0.019582 4.57416 13.65452 8.93286 -0.016815 -0.065672 0.027970 2.67599 11.73163 6.10941 -0.007029 0.035442 -0.003310 2.63591 5.77565 10.21796 0.003036 0.001574 -0.003833 4.59490 11.74081 7.50645 -0.000393 0.015323 0.015376 4.55241 5.79608 8.83376 0.000039 -0.000366 0.003554 4.63222 16.67149 8.02992 -0.139159 -0.015501 -0.063003 2.78659 15.02917 5.61679 0.000847 -0.038399 -0.031569 0.85438 14.92993 2.30721 0.005511 0.004216 0.006080 2.55425 4.49845 5.86942 -0.000134 0.001444 -0.000360 0.63725 4.47140 2.34137 -0.000705 0.000494 0.000410 2.76378 14.90613 0.49844 0.017775 0.009365 0.006225 0.86163 15.09040 8.04906 -0.494219 0.626788 -0.145540 2.55273 4.46823 0.44545 -0.000804 0.000031 -0.000972 0.63874 4.50455 7.74869 -0.000721 -0.001540 -0.000875 6.45602 15.08890 5.60316 0.001985 0.016323 0.019057 4.70264 14.90991 2.27812 0.007901 0.001335 0.013181 6.38576 4.50251 5.87182 -0.000915 0.000295 -0.001592 4.47031 4.46685 2.33957 -0.001087 0.002721 0.002273 6.60627 14.91902 0.48052 -0.000257 0.015764 0.008141 4.52980 15.04820 8.04815 0.021669 -0.003825 -0.002503 6.38626 4.46970 0.44536 -0.001254 0.001515 -0.001710 4.46966 4.50525 7.74914 -0.000324 -0.000596 0.000583 0.09033 15.02050 1.65373 -0.009943 -0.000595 -0.003651 7.14642 4.42009 6.52422 0.004084 -0.002714 0.000314 1.39589 4.38361 1.68933 0.004140 -0.001595 -0.003164 2.00159 15.02175 1.14963 -0.004530 0.001535 0.003796 0.12524 15.75601 8.00781 0.454222 -0.484453 0.074787 7.14386 4.38523 1.09942 0.004079 -0.001417 -0.000439 1.39974 4.42027 7.09725 0.003830 -0.002706 -0.001662 7.20161 15.72301 5.62231 0.000153 0.007113 -0.025109 3.92725 15.01352 1.63836 -0.009300 0.001549 0.004924 3.31414 4.41582 6.52240 0.005692 -0.001010 0.000647 5.22813 4.38075 1.68609 0.003457 -0.000029 0.000861 5.84015 15.02017 1.13384 -0.011613 0.015459 0.012157 3.31160 4.38137 1.09753 0.003142 -0.000982 0.001471 5.23076 4.42243 7.09744 0.004768 -0.003438 -0.001422 3.51154 18.37422 6.93844 0.009214 -0.008761 -0.001278 3.60987 17.33824 6.86050 -0.028485 -0.069964 0.052193 6.19080 17.02345 7.81554 0.103763 0.008371 0.012394 2.99958 17.22266 4.19356 0.002732 0.009899 0.021746 4.30478 17.24867 9.48186 0.017559 0.010611 0.012859 1.08715 16.98409 5.83001 -0.015533 0.011419 -0.046116 3.22408 20.09088 7.24277 0.142191 0.005961 -0.140190 4.43683 20.15216 6.13071 -0.109796 0.061840 0.110328 ----------------------------------------------------------------------------------- total drift: -0.036289 -0.055864 -0.026728 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4086994143 eV energy without entropy= -444.3896068712 energy(sigma->0) = -444.40233523 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.724 0.924 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.705 0.925 0.163 1.793 6 0.709 0.927 0.151 1.787 7 0.725 0.940 0.059 1.724 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.628 0.953 0.483 2.064 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.929 0.151 1.790 17 0.705 0.926 0.166 1.797 18 0.725 0.919 0.056 1.700 19 0.706 0.917 0.148 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.916 0.164 1.784 27 0.709 0.929 0.152 1.790 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.941 0.059 1.726 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.929 0.152 1.791 37 0.704 0.918 0.166 1.788 38 0.724 0.920 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.628 0.955 0.486 2.069 43 1.236 2.974 0.005 4.215 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.244 2.937 0.009 4.190 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.933 0.009 4.190 56 1.235 2.977 0.005 4.218 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.143 0.005 0.000 0.148 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 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 0.959 2.263 0.008 3.229 75 1.472 3.755 0.005 5.232 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.062 80 1.505 3.544 0.003 5.052 -------------------------------------------------- tot 61.82 110.39 5.01 177.21 total amount of memory used by VASP MPI-rank0 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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): 779.843 User time (sec): 778.147 System time (sec): 1.696 Elapsed time (sec): 779.866 Maximum memory used (kb): 1568520. Average memory used (kb): N/A Minor page faults: 174051 Major page faults: 0 Voluntary context switches: 8072