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 15:50:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.435- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.104 0.537 0.308- 44 1.69 5 2.36 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.845 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 28 2.36 6 2.36 7 2.37 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.337 0.657 0.524- 76 1.59 78 1.62 43 1.62 74 1.68 12 0.848 0.308 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 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.099 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 2.38 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 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 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38 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 2 2.36 24 2.36 23 2.36 26 0.355 0.540 0.433- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.605 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 0.600 0.458 0.194- 25 2.34 7 2.36 27 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- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.38 40 2.38 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 0.693- 35 2.37 38 2.38 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 0.602 0.658 0.742- 77 1.60 75 1.62 56 1.63 74 1.68 43 0.361 0.593 0.519- 11 1.62 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 0.083 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 0.747- 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 0.589 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.593 0.594 0.743- 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 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.024 0.622 0.737- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.621 0.520- 51 0.98 67 0.513 0.593 0.151- 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 0.456 0.724 0.640- 74 1.04 74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68 75 0.805 0.674 0.722- 42 1.62 76 0.377 0.680 0.390- 11 1.59 77 0.560 0.681 0.877- 42 1.60 78 0.132 0.670 0.545- 11 1.62 79 0.435 0.792 0.659- 80 1.65 80 0.571 0.780 0.545- 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) 0.848112710 0.306895240 0.063236900 0.848397100 0.385098800 0.444663180 0.097996710 0.306844700 0.192990750 0.098222480 0.383036890 0.317940830 0.854604330 0.540992330 0.435495930 0.103717980 0.537362950 0.308477540 0.849130990 0.458250490 0.065140670 0.844590540 0.229084670 0.442025790 0.099445760 0.458301810 0.192931930 0.094520970 0.228389010 0.314156660 0.337368560 0.656969110 0.524437890 0.848367340 0.307505820 0.564456270 0.849146730 0.383341820 0.938985300 0.098337140 0.307776500 0.693463180 0.099245340 0.385806630 0.812294860 0.849004470 0.537113100 0.948529850 0.099075010 0.541162300 0.823144880 0.849953830 0.463986990 0.562521830 0.844651140 0.228324200 0.942650260 0.098835180 0.464702710 0.693164130 0.094665420 0.229141000 0.815004540 0.347995620 0.306872630 0.063276990 0.348680610 0.384927990 0.444283880 0.598061970 0.306848440 0.192851190 0.598835180 0.382974550 0.317824970 0.355141560 0.539561200 0.433491510 0.605404380 0.537752890 0.308356180 0.349836260 0.458143010 0.066023300 0.344645250 0.228928950 0.441928420 0.600104880 0.458447090 0.193555520 0.594620920 0.228416300 0.314037680 0.348198250 0.307334290 0.564420330 0.349014700 0.383396870 0.939381170 0.598273620 0.307665350 0.693298620 0.599025450 0.385609330 0.812397130 0.347825360 0.536678770 0.950086890 0.596712770 0.539283400 0.824185800 0.349341320 0.463695990 0.563258160 0.344571010 0.228300640 0.942747040 0.599875710 0.464110930 0.692550550 0.594587100 0.229082260 0.815040340 0.601829330 0.658437230 0.742276580 0.361351840 0.593311310 0.518801000 0.111633480 0.589620670 0.212271440 0.333682440 0.177712390 0.541359930 0.083447420 0.176717290 0.215997090 0.361867060 0.588680710 0.046310920 0.121272540 0.597694980 0.747082020 0.333511210 0.176697260 0.041079930 0.083701470 0.178220460 0.714759100 0.847696160 0.595080000 0.521689120 0.613928160 0.589372580 0.210860790 0.833577560 0.177937700 0.541630060 0.583666180 0.176728200 0.215912320 0.862057890 0.589338190 0.044472580 0.592638720 0.594238540 0.742584500 0.833692650 0.176748370 0.041051550 0.583588180 0.178132730 0.714881740 0.011821620 0.593239150 0.151824290 0.932884990 0.174665380 0.601803950 0.182497020 0.173248230 0.155844280 0.261781580 0.593315830 0.106032660 0.024386860 0.622472600 0.736535930 0.932641440 0.173332830 0.101330060 0.183103510 0.174808920 0.654719390 0.942513630 0.621082700 0.520310740 0.512898590 0.593310770 0.151426570 0.432883910 0.174423620 0.601594850 0.682642630 0.173279180 0.155683410 0.762115190 0.593535420 0.104824470 0.432547740 0.173254510 0.101263240 0.682972830 0.174798070 0.654787440 0.456152410 0.723872890 0.639759060 0.462096170 0.682760580 0.636835610 0.804561650 0.673732910 0.721543720 0.377059350 0.679815570 0.390271480 0.559549160 0.681027500 0.876747140 0.132054890 0.669602960 0.545122140 0.434588630 0.792329650 0.659019500 0.571004960 0.779738520 0.545241900 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) 0.84811271 0.30689524 0.06323690 0.84839710 0.38509880 0.44466318 0.09799671 0.30684470 0.19299075 0.09822248 0.38303689 0.31794083 0.85460433 0.54099233 0.43549593 0.10371798 0.53736295 0.30847754 0.84913099 0.45825049 0.06514067 0.84459054 0.22908467 0.44202579 0.09944576 0.45830181 0.19293193 0.09452097 0.22838901 0.31415666 0.33736856 0.65696911 0.52443789 0.84836734 0.30750582 0.56445627 0.84914673 0.38334182 0.93898530 0.09833714 0.30777650 0.69346318 0.09924534 0.38580663 0.81229486 0.84900447 0.53711310 0.94852985 0.09907501 0.54116230 0.82314488 0.84995383 0.46398699 0.56252183 0.84465114 0.22832420 0.94265026 0.09883518 0.46470271 0.69316413 0.09466542 0.22914100 0.81500454 0.34799562 0.30687263 0.06327699 0.34868061 0.38492799 0.44428388 0.59806197 0.30684844 0.19285119 0.59883518 0.38297455 0.31782497 0.35514156 0.53956120 0.43349151 0.60540438 0.53775289 0.30835618 0.34983626 0.45814301 0.06602330 0.34464525 0.22892895 0.44192842 0.60010488 0.45844709 0.19355552 0.59462092 0.22841630 0.31403768 0.34819825 0.30733429 0.56442033 0.34901470 0.38339687 0.93938117 0.59827362 0.30766535 0.69329862 0.59902545 0.38560933 0.81239713 0.34782536 0.53667877 0.95008689 0.59671277 0.53928340 0.82418580 0.34934132 0.46369599 0.56325816 0.34457101 0.22830064 0.94274704 0.59987571 0.46411093 0.69255055 0.59458710 0.22908226 0.81504034 0.60182933 0.65843723 0.74227658 0.36135184 0.59331131 0.51880100 0.11163348 0.58962067 0.21227144 0.33368244 0.17771239 0.54135993 0.08344742 0.17671729 0.21599709 0.36186706 0.58868071 0.04631092 0.12127254 0.59769498 0.74708202 0.33351121 0.17669726 0.04107993 0.08370147 0.17822046 0.71475910 0.84769616 0.59508000 0.52168912 0.61392816 0.58937258 0.21086079 0.83357756 0.17793770 0.54163006 0.58366618 0.17672820 0.21591232 0.86205789 0.58933819 0.04447258 0.59263872 0.59423854 0.74258450 0.83369265 0.17674837 0.04105155 0.58358818 0.17813273 0.71488174 0.01182162 0.59323915 0.15182429 0.93288499 0.17466538 0.60180395 0.18249702 0.17324823 0.15584428 0.26178158 0.59331583 0.10603266 0.02438686 0.62247260 0.73653593 0.93264144 0.17333283 0.10133006 0.18310351 0.17480892 0.65471939 0.94251363 0.62108270 0.52031074 0.51289859 0.59331077 0.15142657 0.43288391 0.17442362 0.60159485 0.68264263 0.17327918 0.15568341 0.76211519 0.59353542 0.10482447 0.43254774 0.17325451 0.10126324 0.68297283 0.17479807 0.65478744 0.45615241 0.72387289 0.63975906 0.46209617 0.68276058 0.63683561 0.80456165 0.67373291 0.72154372 0.37705935 0.67981557 0.39027148 0.55954916 0.68102750 0.87674714 0.13205489 0.66960296 0.54512214 0.43458863 0.79232965 0.65901950 0.57100496 0.77973852 0.54524190 position of ions in cartesian coordinates (Angst): 6.49917251 7.77249023 0.68531473 6.50135182 9.75308923 4.81893049 0.75095859 7.77121024 2.09149094 0.75268869 9.70086888 3.44560744 6.54891844 13.70127995 4.71958262 0.79480125 13.60936154 3.34305131 6.50697569 11.60574356 0.70594638 6.47218177 5.80184417 4.79034841 0.76206280 11.60704330 2.09085349 0.72432365 5.78422575 3.40459741 2.58528901 16.63853107 5.68346977 6.50112376 7.78795390 6.11715936 6.50709631 9.70859160 10.17602783 0.75356734 7.79480919 7.51524078 0.76052696 9.77101587 8.80305059 6.50600615 13.60303379 10.27946460 0.75922171 13.70558464 8.92063508 6.51328119 11.75102731 6.09619533 6.47264615 5.78258435 10.21574596 0.75738387 11.76915377 7.51199990 0.72543058 5.80327079 8.83241610 2.66672524 7.77191760 0.68574919 2.67197438 9.74876326 4.81481992 4.58300868 7.77130496 2.08997849 4.58893387 9.69929005 3.44435183 2.72148529 13.66503486 4.69786020 4.63927430 13.61923724 3.34173610 2.68083024 11.60302150 0.71551167 2.64105102 5.79790037 4.78929319 4.59866371 11.61072269 2.09761149 4.55663957 5.78491690 3.40330799 2.66827801 7.78360970 6.11676987 2.67453455 9.70998581 10.18031798 4.58463058 7.79199419 7.51345740 4.59039193 9.76601901 8.80415892 2.66542052 13.59203386 10.29633865 4.57266963 13.65799925 8.93191580 2.67703747 11.74365738 6.10417513 2.64048211 5.78198767 10.21679479 4.59690755 11.75416624 7.50535037 4.55638041 5.80178313 8.83280408 4.61187834 16.67571297 8.04424429 2.76907529 15.02632090 5.62238133 0.85545852 14.93285101 2.30044079 2.55704191 4.50077953 5.86685831 0.63946592 4.47557743 2.34081662 2.77302347 14.90904540 0.50188348 0.92932360 15.13734260 8.09632209 2.55572975 4.47507015 0.44519388 0.64141273 4.51364701 7.74603020 6.49598044 15.07111510 5.65368063 4.70459288 14.92656784 2.28515321 6.38778820 4.50648578 5.86978578 4.47269230 4.47585374 2.33989795 6.60603582 14.92569687 0.48196091 4.54144978 15.04980411 8.04758130 6.38867015 4.47636457 0.44488632 4.47209458 4.51142515 7.74735929 0.09059026 15.02449336 1.64535931 7.14879097 4.42361035 6.52190588 1.39849291 4.38771932 1.68892498 2.00605843 15.02643537 1.14910350 0.18687895 15.76486556 7.98203137 7.14692462 4.38986192 1.09814021 1.40314051 4.42724567 7.09536426 7.22257620 15.72966468 5.63874277 3.93039319 15.02630722 1.64104911 3.31723269 4.41748748 6.51963980 5.23115874 4.38850317 1.68718159 5.84016491 15.03199675 1.13601004 3.31465659 4.38787837 1.09741606 5.23368909 4.42697088 7.09610173 3.49554153 18.33294959 6.93323527 3.54108916 17.29173100 6.90155308 6.16543638 17.06309443 7.81955690 2.88944350 17.21714509 4.22947350 4.28788117 17.24783867 9.50153671 1.01194983 16.95849849 5.90763036 3.33029613 20.06669918 7.14196567 4.37566811 19.74781371 5.90892823 -------------------------------------------------------------------------------------------------------- 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 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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 2347 Maximum index for augmentation-charges 4217 (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) : 0.2097044E+04 (-0.1159913E+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 = 22061.28790004 -Hartree energ DENC = -36244.59501262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76573712 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02656476 eigenvalues EBANDS = -529.52902557 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.04351663 eV energy without entropy = 2097.01695186 energy(sigma->0) = 2097.03466171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2236739E+04 (-0.2149395E+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 = 22061.28790004 -Hartree energ DENC = -36244.59501262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76573712 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00575467 eigenvalues EBANDS = -2766.24696996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.69523787 eV energy without entropy = -139.70099253 energy(sigma->0) = -139.69715609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3223087E+03 (-0.3185010E+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 = 22061.28790004 -Hartree energ DENC = -36244.59501262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76573712 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00357531 eigenvalues EBANDS = -3088.55353558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.00398284 eV energy without entropy = -462.00755815 energy(sigma->0) = -462.00517461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1364900E+02 (-0.1346407E+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 = 22061.28790004 -Hartree energ DENC = -36244.59501262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76573712 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02923100 eigenvalues EBANDS = -3102.16973166 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.65298524 eV energy without entropy = -475.62375423 energy(sigma->0) = -475.64324157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.5043486E+00 (-0.5039518E+00) number of electron 325.9999774 magnetization augmentation part 12.3485273 magnetization Broyden mixing: rms(total) = 0.43398E+01 rms(broyden)= 0.43367E+01 rms(prec ) = 0.45449E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36244.59501262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76573712 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02976746 eigenvalues EBANDS = -3102.67354378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.15733381 eV energy without entropy = -476.12756635 energy(sigma->0) = -476.14741132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1965226E+02 (-0.1944227E+02) number of electron 325.9999820 magnetization augmentation part 7.8807753 magnetization Broyden mixing: rms(total) = 0.40892E+01 rms(broyden)= 0.40874E+01 rms(prec ) = 0.44881E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5430 0.5430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36631.86704084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.05418907 PAW double counting = 19959.56210223 -19291.16825148 entropy T*S EENTRO = 0.01900239 eigenvalues EBANDS = -2716.27484840 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.50507279 eV energy without entropy = -456.52407517 energy(sigma->0) = -456.51140692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4157885E+01 (-0.4286747E+01) number of electron 325.9999802 magnetization augmentation part 9.6102103 magnetization Broyden mixing: rms(total) = 0.21991E+01 rms(broyden)= 0.21966E+01 rms(prec ) = 0.23410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7631 1.1622 0.3640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36670.45032878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46805207 PAW double counting = 23602.16874548 -22931.72669698 entropy T*S EENTRO = -0.02118127 eigenvalues EBANDS = -2673.95555238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.34718761 eV energy without entropy = -452.32600634 energy(sigma->0) = -452.34012719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6982388E+01 (-0.9799935E+00) number of electron 325.9999795 magnetization augmentation part 9.5345987 magnetization Broyden mixing: rms(total) = 0.11617E+01 rms(broyden)= 0.11611E+01 rms(prec ) = 0.12676E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0844 0.3943 0.9555 1.9034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36716.33879932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31834390 PAW double counting = 29095.94150361 -28426.44925503 entropy T*S EENTRO = -0.05383924 eigenvalues EBANDS = -2624.95252750 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36479934 eV energy without entropy = -445.31096010 energy(sigma->0) = -445.34685292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1263701E+01 (-0.4664161E+01) number of electron 325.9999769 magnetization augmentation part 8.8778216 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10317E+01 rms(prec ) = 0.10816E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8823 1.8750 0.9685 0.3429 0.3429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36743.69334060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.18773900 PAW double counting = 34496.27205031 -33827.74187067 entropy T*S EENTRO = 0.02660997 eigenvalues EBANDS = -2603.84946241 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.62850015 eV energy without entropy = -446.65511012 energy(sigma->0) = -446.63737014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6842251E+00 (-0.1739658E+00) number of electron 325.9999772 magnetization augmentation part 8.8682518 magnetization Broyden mixing: rms(total) = 0.91638E+00 rms(broyden)= 0.91607E+00 rms(prec ) = 0.96293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9871 1.4988 0.4035 1.0482 1.0482 0.9367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36744.76562770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.25163656 PAW double counting = 34576.15401815 -33907.37138767 entropy T*S EENTRO = 0.02874281 eigenvalues EBANDS = -2602.41143143 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94427504 eV energy without entropy = -445.97301784 energy(sigma->0) = -445.95385597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.1420394E+01 (-0.2329054E+00) number of electron 325.9999774 magnetization augmentation part 8.9807583 magnetization Broyden mixing: rms(total) = 0.52870E+00 rms(broyden)= 0.52836E+00 rms(prec ) = 0.56811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1842 2.1188 2.1188 1.0702 0.4059 0.6959 0.6959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36743.46581697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.53815586 PAW double counting = 33735.26481780 -33065.70630499 entropy T*S EENTRO = 0.00695263 eigenvalues EBANDS = -2602.33145912 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52388054 eV energy without entropy = -444.53083317 energy(sigma->0) = -444.52619809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2175026E+01 (-0.2520905E+01) number of electron 325.9999804 magnetization augmentation part 9.7490287 magnetization Broyden mixing: rms(total) = 0.14713E+01 rms(broyden)= 0.14618E+01 rms(prec ) = 0.15977E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 2.3165 1.1009 1.1009 0.8373 0.8373 0.3939 0.3939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36759.68537830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.78382363 PAW double counting = 33829.58136349 -33159.60495035 entropy T*S EENTRO = -0.00869631 eigenvalues EBANDS = -2588.93484245 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.69890606 eV energy without entropy = -446.69020974 energy(sigma->0) = -446.69600729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2532499E+01 (-0.1252829E+00) number of electron 325.9999775 magnetization augmentation part 9.0925706 magnetization Broyden mixing: rms(total) = 0.21028E+00 rms(broyden)= 0.17372E+00 rms(prec ) = 0.19287E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9191 2.3454 1.1119 1.1119 0.7351 0.7351 0.6102 0.4080 0.2948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36757.77922391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96435823 PAW double counting = 34748.77217190 -34079.18534187 entropy T*S EENTRO = -0.02674475 eigenvalues EBANDS = -2589.08140136 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16640752 eV energy without entropy = -444.13966277 energy(sigma->0) = -444.15749261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1668419E+00 (-0.3533879E-01) number of electron 325.9999779 magnetization augmentation part 9.1359643 magnetization Broyden mixing: rms(total) = 0.77806E-01 rms(broyden)= 0.77244E-01 rms(prec ) = 0.83568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 2.3165 1.1618 1.1618 0.8087 0.8087 0.6596 0.6596 0.3759 0.3759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36760.73546033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94083771 PAW double counting = 34803.67528669 -34134.10990943 entropy T*S EENTRO = -0.02495502 eigenvalues EBANDS = -2586.24882328 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33324942 eV energy without entropy = -444.30829440 energy(sigma->0) = -444.32493108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.3293630E-02 (-0.2865740E-02) number of electron 325.9999778 magnetization augmentation part 9.1022618 magnetization Broyden mixing: rms(total) = 0.11634E+00 rms(broyden)= 0.11599E+00 rms(prec ) = 0.13056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0214 2.3916 1.6805 1.0303 1.0303 1.0576 0.7670 0.7670 0.7554 0.3967 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36763.18969699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05233147 PAW double counting = 34848.08351536 -34178.52042953 entropy T*S EENTRO = -0.02779743 eigenvalues EBANDS = -2583.90424018 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33654305 eV energy without entropy = -444.30874562 energy(sigma->0) = -444.32727724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.9300124E-02 (-0.1159406E-01) number of electron 325.9999780 magnetization augmentation part 9.1557803 magnetization Broyden mixing: rms(total) = 0.41845E-01 rms(broyden)= 0.39841E-01 rms(prec ) = 0.43311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 2.3563 2.3563 1.2258 1.2258 0.8828 0.8828 0.6814 0.6814 0.6706 0.3970 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36768.98166376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19352793 PAW double counting = 34882.71954755 -34213.13293056 entropy T*S EENTRO = -0.01873643 eigenvalues EBANDS = -2578.27676191 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32724293 eV energy without entropy = -444.30850649 energy(sigma->0) = -444.32099745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.7825139E-02 (-0.9236045E-03) number of electron 325.9999780 magnetization augmentation part 9.1430869 magnetization Broyden mixing: rms(total) = 0.16768E-01 rms(broyden)= 0.16762E-01 rms(prec ) = 0.18047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0677 2.6617 2.2996 1.2111 1.2111 0.9250 0.9250 0.6958 0.6958 0.7942 0.6603 0.3971 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36772.62071689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29662841 PAW double counting = 34910.91212362 -34241.32804782 entropy T*S EENTRO = -0.01879680 eigenvalues EBANDS = -2574.74603284 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33506807 eV energy without entropy = -444.31627127 energy(sigma->0) = -444.32880247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1191274E-02 (-0.1658246E-03) number of electron 325.9999780 magnetization augmentation part 9.1478750 magnetization Broyden mixing: rms(total) = 0.12251E-01 rms(broyden)= 0.12181E-01 rms(prec ) = 0.13508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0358 2.6946 2.3333 1.1670 1.1670 1.0019 1.0019 0.7407 0.7407 0.7193 0.7193 0.3973 0.3357 0.4469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36773.64086305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31771272 PAW double counting = 34908.01494632 -34238.43090924 entropy T*S EENTRO = -0.01889026 eigenvalues EBANDS = -2573.74803007 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33625934 eV energy without entropy = -444.31736908 energy(sigma->0) = -444.32996259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.7612528E-03 (-0.8484713E-04) number of electron 325.9999780 magnetization augmentation part 9.1480215 magnetization Broyden mixing: rms(total) = 0.74312E-02 rms(broyden)= 0.74283E-02 rms(prec ) = 0.86363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 2.6102 1.8779 1.8779 0.8806 0.8806 0.9332 0.9332 1.0317 1.0317 0.6724 0.6724 0.6026 0.3971 0.3359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36774.14754592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32471223 PAW double counting = 34906.03825029 -34236.45587766 entropy T*S EENTRO = -0.01881596 eigenvalues EBANDS = -2573.24751782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33702059 eV energy without entropy = -444.31820464 energy(sigma->0) = -444.33074861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.6288383E-03 (-0.1744806E-04) number of electron 325.9999780 magnetization augmentation part 9.1414415 magnetization Broyden mixing: rms(total) = 0.13069E-01 rms(broyden)= 0.12988E-01 rms(prec ) = 0.14372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1406 2.6452 2.6452 1.6652 1.6652 1.1116 1.1116 0.8901 0.8901 0.8844 0.8844 0.6933 0.6933 0.5959 0.3971 0.3359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36774.52466174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33749475 PAW double counting = 34912.91318946 -34243.33616290 entropy T*S EENTRO = -0.01895669 eigenvalues EBANDS = -2572.87832654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33764943 eV energy without entropy = -444.31869274 energy(sigma->0) = -444.33133053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2129032E-02 (-0.4395389E-04) number of electron 325.9999780 magnetization augmentation part 9.1528132 magnetization Broyden mixing: rms(total) = 0.15128E-01 rms(broyden)= 0.14952E-01 rms(prec ) = 0.16702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 2.6582 2.6582 2.0660 1.3111 1.2597 1.0081 1.0081 0.8917 0.8917 0.8508 0.8508 0.6838 0.6838 0.5960 0.3971 0.3359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36776.18902238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34599959 PAW double counting = 34897.33494607 -34227.75132582 entropy T*S EENTRO = -0.01907734 eigenvalues EBANDS = -2571.23107284 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33977846 eV energy without entropy = -444.32070113 energy(sigma->0) = -444.33341935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1579238E-03 (-0.1263965E-04) number of electron 325.9999780 magnetization augmentation part 9.1494654 magnetization Broyden mixing: rms(total) = 0.65912E-02 rms(broyden)= 0.65735E-02 rms(prec ) = 0.73828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 2.9468 2.5307 1.8697 1.8697 1.0078 1.0078 1.0737 1.0737 1.0106 0.8500 0.8500 0.6816 0.6816 0.7129 0.6110 0.3971 0.3359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36776.49961408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35065449 PAW double counting = 34898.57016041 -34228.98771741 entropy T*S EENTRO = -0.01873389 eigenvalues EBANDS = -2570.92446014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33993639 eV energy without entropy = -444.32120249 energy(sigma->0) = -444.33369176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.6643061E-03 (-0.2598970E-04) number of electron 325.9999780 magnetization augmentation part 9.1472792 magnetization Broyden mixing: rms(total) = 0.28825E-02 rms(broyden)= 0.28145E-02 rms(prec ) = 0.31719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 3.0574 2.5515 1.8172 1.8172 1.0253 1.0253 1.0504 1.0504 0.7949 0.7949 0.8986 0.8986 0.6790 0.6790 0.3971 0.3359 0.6088 0.6554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36776.98372985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35618765 PAW double counting = 34900.44797666 -34230.86629087 entropy T*S EENTRO = -0.01870000 eigenvalues EBANDS = -2570.44581854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34060069 eV energy without entropy = -444.32190070 energy(sigma->0) = -444.33436736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1793444E-03 (-0.4095475E-05) number of electron 325.9999780 magnetization augmentation part 9.1480590 magnetization Broyden mixing: rms(total) = 0.39837E-02 rms(broyden)= 0.39821E-02 rms(prec ) = 0.43965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 3.2256 2.6514 1.8222 1.8222 1.2962 1.2962 0.9684 0.9684 1.1161 1.1161 0.8674 0.8674 0.8177 0.8177 0.6842 0.6842 0.6023 0.3359 0.3971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36777.08386569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35499870 PAW double counting = 34899.73407917 -34230.15195209 entropy T*S EENTRO = -0.01872566 eigenvalues EBANDS = -2570.34508871 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34078004 eV energy without entropy = -444.32205438 energy(sigma->0) = -444.33453815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4584645E-03 (-0.4487814E-05) number of electron 325.9999780 magnetization augmentation part 9.1457662 magnetization Broyden mixing: rms(total) = 0.38036E-02 rms(broyden)= 0.37622E-02 rms(prec ) = 0.41042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 4.7875 2.8847 2.2173 1.8109 1.8109 1.0196 1.0196 1.1358 1.1358 0.8465 0.8465 0.3359 0.3971 0.6813 0.6813 0.8514 0.8514 0.8211 0.8211 0.6014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36777.48483122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35669863 PAW double counting = 34902.13863761 -34232.55648507 entropy T*S EENTRO = -0.01872959 eigenvalues EBANDS = -2569.94630310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34123850 eV energy without entropy = -444.32250891 energy(sigma->0) = -444.33499531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.2394061E-03 (-0.5127298E-05) number of electron 325.9999780 magnetization augmentation part 9.1452921 magnetization Broyden mixing: rms(total) = 0.40858E-02 rms(broyden)= 0.40815E-02 rms(prec ) = 0.44551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 5.0489 2.8297 2.4490 1.7960 1.7960 1.0885 1.0885 1.0671 1.0671 0.9277 0.9277 0.8298 0.8298 0.3359 0.3971 0.6802 0.6802 0.8367 0.8367 0.7761 0.6031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36777.80682539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35864097 PAW double counting = 34903.55715526 -34233.97518546 entropy T*S EENTRO = -0.01874591 eigenvalues EBANDS = -2569.62629163 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34147791 eV energy without entropy = -444.32273200 energy(sigma->0) = -444.33522927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8824405E-05 (-0.7508972E-06) number of electron 325.9999780 magnetization augmentation part 9.1452921 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22061.28790004 -Hartree energ DENC = -36777.85896956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35961331 PAW double counting = 34903.77659914 -34234.19470904 entropy T*S EENTRO = -0.01872760 eigenvalues EBANDS = -2569.57506722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34148673 eV energy without entropy = -444.32275913 energy(sigma->0) = -444.33524420 -------------------------------------------------------------------------------------------------------- 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 -89.6003 2 -89.6468 3 -89.6012 4 -89.6129 5 -89.7381 6 -89.7555 7 -89.4780 8 -89.9465 9 -89.4795 10 -89.9390 11 -90.5250 12 -89.5748 13 -89.6144 14 -89.5804 15 -89.6608 16 -89.7374 17 -89.7395 18 -89.5849 19 -89.9356 20 -89.5946 21 -89.9465 22 -89.5989 23 -89.6578 24 -89.6003 25 -89.6112 26 -89.8715 27 -89.7215 28 -89.4498 29 -89.9490 30 -89.4666 31 -89.9388 32 -89.5786 33 -89.6135 34 -89.5798 35 -89.6609 36 -89.6826 37 -89.8514 38 -89.6152 39 -89.9361 40 -89.6167 41 -89.9459 42 -90.4626 43 -76.5825 44 -76.5866 45 -76.7399 46 -76.7432 47 -76.5137 48 -76.3354 49 -76.7423 50 -76.7428 51 -76.3056 52 -76.5419 53 -76.7370 54 -76.7403 55 -76.5570 56 -76.5151 57 -76.7414 58 -76.7380 59 -39.7831 60 -40.0448 61 -40.0769 62 -39.7267 63 -40.2243 64 -40.0724 65 -40.0491 66 -40.1718 67 -39.7046 68 -40.0498 69 -40.0731 70 -39.7150 71 -40.0749 72 -40.0438 73 -38.5091 74 -68.3215 75 -80.8186 76 -80.5911 77 -80.5427 78 -81.0509 79 -79.8124 80 -79.6316 E-fermi : -0.5833 XC(G=0): -5.5684 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3095 2.00000 2 -25.1231 2.00000 3 -24.6608 2.00000 4 -24.5500 2.00000 5 -23.9560 2.00000 6 -21.4792 2.00000 7 -21.4356 2.00000 8 -21.3537 2.00000 9 -20.9465 2.00000 10 -20.9461 2.00000 11 -20.9433 2.00000 12 -20.9423 2.00000 13 -20.8926 2.00000 14 -20.7823 2.00000 15 -20.7510 2.00000 16 -20.7262 2.00000 17 -20.6173 2.00000 18 -20.5759 2.00000 19 -20.5412 2.00000 20 -20.5060 2.00000 21 -20.4454 2.00000 22 -20.2053 2.00000 23 -16.4220 2.00000 24 -12.1209 2.00000 25 -11.4537 2.00000 26 -11.1328 2.00000 27 -11.0438 2.00000 28 -10.7501 2.00000 29 -10.7308 2.00000 30 -10.4951 2.00000 31 -10.4330 2.00000 32 -10.2315 2.00000 33 -10.1972 2.00000 34 -10.0963 2.00000 35 -10.0811 2.00000 36 -9.9958 2.00000 37 -9.9895 2.00000 38 -9.8524 2.00000 39 -9.8131 2.00000 40 -9.8023 2.00000 41 -9.5193 2.00000 42 -9.4762 2.00000 43 -9.4069 2.00000 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-0.003280 2.66828 7.78361 6.11677 0.003787 0.016915 -0.014845 2.67453 9.70999 10.18032 -0.000385 -0.000173 0.007050 4.58463 7.79199 7.51346 0.001519 0.005870 0.012727 4.59039 9.76602 8.80416 -0.003923 -0.003634 -0.014362 2.66542 13.59203 10.29634 0.014812 -0.022398 0.065660 4.57267 13.65800 8.93192 0.013639 -0.007782 0.019492 2.67704 11.74366 6.10418 -0.010784 -0.038341 0.023438 2.64048 5.78199 10.21679 0.000816 -0.002270 0.004754 4.59691 11.75417 7.50535 -0.011771 -0.056970 -0.034591 4.55638 5.80178 8.83280 0.002079 0.002193 -0.008595 4.61188 16.67571 8.04424 0.017489 -0.114285 0.015816 2.76908 15.02632 5.62238 -0.131214 -0.061596 0.071192 0.85546 14.93285 2.30044 -0.015677 0.005206 0.000204 2.55704 4.50078 5.86686 0.006918 0.001220 0.001515 0.63947 4.47558 2.34082 0.006584 -0.002592 -0.000888 2.77302 14.90905 0.50188 -0.028529 0.000092 0.007512 0.92932 15.13734 8.09632 -0.111042 -0.046890 0.038742 2.55573 4.47507 0.44519 0.007416 -0.001838 0.001023 0.64141 4.51365 7.74603 0.007427 -0.004033 -0.000811 6.49598 15.07112 5.65368 0.015888 -0.019735 -0.023298 4.70459 14.92657 2.28515 -0.016851 0.015647 -0.005438 6.38779 4.50649 5.86979 0.006196 -0.001969 0.000677 4.47269 4.47585 2.33990 0.006234 -0.001662 0.000478 6.60604 14.92570 0.48196 -0.035720 0.016055 0.005553 4.54145 15.04980 8.04758 0.036310 -0.049761 0.068789 6.38867 4.47636 0.44489 0.006169 -0.002722 0.000476 4.47209 4.51143 7.74736 0.007237 -0.002649 -0.000572 0.09059 15.02449 1.64536 0.014962 -0.016937 0.025556 7.14879 4.42361 6.52191 -0.001965 0.001890 -0.003031 1.39849 4.38772 1.68892 -0.002321 0.002316 0.002194 2.00606 15.02644 1.14910 0.023609 -0.000453 -0.011843 0.18688 15.76487 7.98203 -0.007884 -0.067804 0.057414 7.14692 4.38986 1.09814 -0.002180 0.002320 -0.003397 1.40314 4.42725 7.09536 -0.001787 0.000262 0.002228 7.22258 15.72966 5.63874 -0.052236 -0.017330 -0.035547 3.93039 15.02631 1.64105 0.010578 -0.010037 0.027016 3.31723 4.41749 6.51964 -0.001636 0.004233 -0.003363 5.23116 4.38850 1.68718 -0.002683 0.003330 0.003854 5.84016 15.03200 1.13601 0.015396 -0.003001 -0.014883 3.31466 4.38788 1.09742 -0.002117 0.002967 -0.002248 5.23369 4.42697 7.09610 -0.002102 0.001281 0.003107 3.49554 18.33295 6.93324 -0.033876 -0.051101 0.015817 3.54109 17.29173 6.90155 0.000197 0.206950 0.034119 6.16544 17.06309 7.81956 -0.144226 -0.017895 -0.001037 2.88944 17.21715 4.22947 -0.015444 0.102696 -0.024458 4.28788 17.24784 9.50154 0.046047 -0.033571 -0.029932 1.01195 16.95850 5.90763 0.058789 -0.051230 -0.132099 3.33030 20.06670 7.14197 0.034785 0.063447 -0.040486 4.37567 19.74781 5.90893 0.063057 0.284201 -0.071584 ----------------------------------------------------------------------------------- total drift: -0.009365 -0.022620 -0.028422 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3414867334 eV energy without entropy= -444.3227591303 energy(sigma->0) = -444.33524420 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.723 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.717 5 0.704 0.924 0.163 1.791 6 0.709 0.927 0.151 1.787 7 0.725 0.937 0.059 1.722 8 0.706 0.915 0.148 1.769 9 0.725 0.938 0.059 1.722 10 0.706 0.917 0.148 1.771 11 0.629 0.958 0.487 2.074 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 0.724 0.922 0.060 1.705 16 0.710 0.927 0.151 1.787 17 0.705 0.923 0.161 1.789 18 0.726 0.919 0.055 1.700 19 0.706 0.918 0.148 1.772 20 0.726 0.916 0.055 1.696 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.707 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.923 0.169 1.796 27 0.710 0.927 0.152 1.789 28 0.725 0.941 0.059 1.726 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 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.931 0.152 1.793 37 0.704 0.922 0.168 1.793 38 0.725 0.919 0.055 1.699 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.955 0.485 2.067 43 1.236 2.980 0.005 4.222 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 4.191 48 1.245 2.939 0.010 4.194 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.936 0.009 4.191 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 1.236 2.977 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 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.004 0.000 0.149 74 0.960 2.270 0.008 3.238 75 1.472 3.752 0.005 5.229 76 1.474 3.750 0.006 5.231 77 1.474 3.749 0.006 5.229 78 1.472 3.754 0.005 5.231 79 1.503 3.555 0.004 5.062 80 1.504 3.549 0.003 5.057 -------------------------------------------------- tot 61.82 110.39 5.01 177.22 total amount of memory used by VASP MPI-rank0 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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): 769.675 User time (sec): 768.044 System time (sec): 1.632 Elapsed time (sec): 770.118 Maximum memory used (kb): 1583068. Average memory used (kb): N/A Minor page faults: 159412 Major page faults: 0 Voluntary context switches: 9951