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 12:47:51 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 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.336 0.659 0.528- 76 1.60 78 1.64 43 1.65 74 1.66 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.848 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37 17 0.098 0.542 0.823- 48 1.62 16 2.36 36 2.38 20 2.42 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.464 0.692- 15 2.37 18 2.38 38 2.38 17 2.42 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 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36 26 0.354 0.540 0.435- 43 1.65 6 2.37 27 2.37 38 2.39 27 0.606 0.538 0.309- 52 1.68 30 2.36 26 2.37 5 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38 37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39 42 0.600 0.660 0.742- 77 1.60 75 1.61 56 1.64 74 1.67 43 0.357 0.594 0.520- 26 1.65 11 1.65 44 0.112 0.589 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.124 0.598 0.754- 63 0.98 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.852 0.594 0.525- 66 0.98 5 1.65 52 0.614 0.590 0.210- 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 1.68 56 0.593 0.595 0.742- 37 1.64 42 1.64 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 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.037 0.625 0.729- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.945 0.621 0.523- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.763 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 0.452 0.727 0.642- 74 1.07 74 0.456 0.684 0.640- 73 1.07 11 1.66 42 1.67 75 0.803 0.675 0.721- 42 1.61 76 0.363 0.679 0.389- 11 1.60 77 0.556 0.681 0.878- 42 1.60 78 0.128 0.668 0.554- 11 1.64 79 0.437 0.788 0.657- 80 0.571 0.763 0.525- 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) 0.848358750 0.307101280 0.062905440 0.848770500 0.385124760 0.444641790 0.098274930 0.307004180 0.193062300 0.098500180 0.383146910 0.317853650 0.856190580 0.541543510 0.436587900 0.103353300 0.537288520 0.307045920 0.848319910 0.458307610 0.065654470 0.844825020 0.229281110 0.442171060 0.099178020 0.458282260 0.192815920 0.094722080 0.228568200 0.313943370 0.335935490 0.658597740 0.527707930 0.848647020 0.307664280 0.564410870 0.849099090 0.383658500 0.939026230 0.098554540 0.308115350 0.693926820 0.099446740 0.386177750 0.812338970 0.848421360 0.536863720 0.950107850 0.098425290 0.541816530 0.822830110 0.850093070 0.464000870 0.561790390 0.844859950 0.228500870 0.942716290 0.099182720 0.464436750 0.692192560 0.094898900 0.229426370 0.814845490 0.348260850 0.307084510 0.062979290 0.349018050 0.384740020 0.444093970 0.598348790 0.307123350 0.192969370 0.599210980 0.383266030 0.317766280 0.353752080 0.540205830 0.434624840 0.605981170 0.538466580 0.308658200 0.350741540 0.458249910 0.066680110 0.344798740 0.229056050 0.442046310 0.600459480 0.459010790 0.195112830 0.594833550 0.228669420 0.313895210 0.348293160 0.307400410 0.564354090 0.349524980 0.383699930 0.939433310 0.598469460 0.307847950 0.693539680 0.599281820 0.385781320 0.812205370 0.349797390 0.536655400 0.951173250 0.597787400 0.540429610 0.822230540 0.349934640 0.463295710 0.562639720 0.344790170 0.228490680 0.942824300 0.600183740 0.464195230 0.692317670 0.594778320 0.229254930 0.814862890 0.599809960 0.660037170 0.741806770 0.357453020 0.593979250 0.519886800 0.111892810 0.589480350 0.211393110 0.333833480 0.177817360 0.541192840 0.083584590 0.176913800 0.215938330 0.361743820 0.588770800 0.046444550 0.123699480 0.598184640 0.754185650 0.333688080 0.176953250 0.041137800 0.083884760 0.178602650 0.714539020 0.852433730 0.594433450 0.525210880 0.614330250 0.589692140 0.210450860 0.833725380 0.178113270 0.541509490 0.583881440 0.177031360 0.215840470 0.862175170 0.589377870 0.044379690 0.593337600 0.595203240 0.742402200 0.833838950 0.176982880 0.041087510 0.583734830 0.178375170 0.714718250 0.012247950 0.593572440 0.151287750 0.932998650 0.174749450 0.601648270 0.182649270 0.173335100 0.155861540 0.262055320 0.593581890 0.106278230 0.036954650 0.624513850 0.729239070 0.932817170 0.173441620 0.101275690 0.183320960 0.175021430 0.654621290 0.944554940 0.621293270 0.523152440 0.513556830 0.593864550 0.151080010 0.432974060 0.174429900 0.601397710 0.682859060 0.173450190 0.155676080 0.762693960 0.593664770 0.104691010 0.432757030 0.173401870 0.101227900 0.683121350 0.174936040 0.654692930 0.452331510 0.726542410 0.641741450 0.456315970 0.684143840 0.640448610 0.802986600 0.674520900 0.721439840 0.363119470 0.678949200 0.389396290 0.556012110 0.680553440 0.877807510 0.128234150 0.668217230 0.554147330 0.437287790 0.787969110 0.656846830 0.570842790 0.762502420 0.525186730 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) 0.84835875 0.30710128 0.06290544 0.84877050 0.38512476 0.44464179 0.09827493 0.30700418 0.19306230 0.09850018 0.38314691 0.31785365 0.85619058 0.54154351 0.43658790 0.10335330 0.53728852 0.30704592 0.84831991 0.45830761 0.06565447 0.84482502 0.22928111 0.44217106 0.09917802 0.45828226 0.19281592 0.09472208 0.22856820 0.31394337 0.33593549 0.65859774 0.52770793 0.84864702 0.30766428 0.56441087 0.84909909 0.38365850 0.93902623 0.09855454 0.30811535 0.69392682 0.09944674 0.38617775 0.81233897 0.84842136 0.53686372 0.95010785 0.09842529 0.54181653 0.82283011 0.85009307 0.46400087 0.56179039 0.84485995 0.22850087 0.94271629 0.09918272 0.46443675 0.69219256 0.09489890 0.22942637 0.81484549 0.34826085 0.30708451 0.06297929 0.34901805 0.38474002 0.44409397 0.59834879 0.30712335 0.19296937 0.59921098 0.38326603 0.31776628 0.35375208 0.54020583 0.43462484 0.60598117 0.53846658 0.30865820 0.35074154 0.45824991 0.06668011 0.34479874 0.22905605 0.44204631 0.60045948 0.45901079 0.19511283 0.59483355 0.22866942 0.31389521 0.34829316 0.30740041 0.56435409 0.34952498 0.38369993 0.93943331 0.59846946 0.30784795 0.69353968 0.59928182 0.38578132 0.81220537 0.34979739 0.53665540 0.95117325 0.59778740 0.54042961 0.82223054 0.34993464 0.46329571 0.56263972 0.34479017 0.22849068 0.94282430 0.60018374 0.46419523 0.69231767 0.59477832 0.22925493 0.81486289 0.59980996 0.66003717 0.74180677 0.35745302 0.59397925 0.51988680 0.11189281 0.58948035 0.21139311 0.33383348 0.17781736 0.54119284 0.08358459 0.17691380 0.21593833 0.36174382 0.58877080 0.04644455 0.12369948 0.59818464 0.75418565 0.33368808 0.17695325 0.04113780 0.08388476 0.17860265 0.71453902 0.85243373 0.59443345 0.52521088 0.61433025 0.58969214 0.21045086 0.83372538 0.17811327 0.54150949 0.58388144 0.17703136 0.21584047 0.86217517 0.58937787 0.04437969 0.59333760 0.59520324 0.74240220 0.83383895 0.17698288 0.04108751 0.58373483 0.17837517 0.71471825 0.01224795 0.59357244 0.15128775 0.93299865 0.17474945 0.60164827 0.18264927 0.17333510 0.15586154 0.26205532 0.59358189 0.10627823 0.03695465 0.62451385 0.72923907 0.93281717 0.17344162 0.10127569 0.18332096 0.17502143 0.65462129 0.94455494 0.62129327 0.52315244 0.51355683 0.59386455 0.15108001 0.43297406 0.17442990 0.60139771 0.68285906 0.17345019 0.15567608 0.76269396 0.59366477 0.10469101 0.43275703 0.17340187 0.10122790 0.68312135 0.17493604 0.65469293 0.45233151 0.72654241 0.64174145 0.45631597 0.68414384 0.64044861 0.80298660 0.67452090 0.72143984 0.36311947 0.67894920 0.38939629 0.55601211 0.68055344 0.87780751 0.12823415 0.66821723 0.55414733 0.43728779 0.78796911 0.65684683 0.57084279 0.76250242 0.52518673 position of ions in cartesian coordinates (Angst): 6.50105794 7.77770844 0.68172261 6.50421322 9.75374670 4.81869869 0.75309062 7.77524926 2.09226634 0.75481673 9.70365527 3.44466265 6.56107403 13.71523924 4.73141659 0.79200667 13.60747652 3.32753647 6.50076030 11.60719019 0.71151456 6.47397861 5.80681925 4.79192274 0.76001109 11.60654817 2.08959626 0.72586477 5.78876395 3.40228593 2.57430725 16.67977808 5.71890804 6.50326698 7.79196709 6.11666735 6.50673124 9.71661190 10.17647140 0.75523330 7.80339098 7.52026537 0.76207031 9.78041493 8.80352863 6.50153772 13.59671795 10.29656580 0.75424284 13.72215380 8.91722384 6.51434820 11.75137883 6.08826852 6.47424628 5.78705873 10.21646154 0.76004710 11.76241802 7.50147074 0.72721976 5.81049813 8.83069243 2.66875772 7.77728372 0.68252294 2.67456022 9.74400269 4.81276182 4.58520661 7.77826739 2.09125923 4.59181366 9.70667213 3.44371580 2.71083756 13.68136089 4.71014239 4.64369430 13.63731230 3.34500916 2.68776750 11.60572887 0.72262969 2.64222722 5.80111933 4.79057079 4.60138104 11.62499907 2.11448847 4.55826898 5.79132746 3.40176400 2.66900531 7.78528426 6.11605201 2.67844487 9.71766117 10.18088303 4.58613132 7.79661875 7.51606983 4.59235651 9.77037487 8.80208077 2.68053238 13.59144199 10.30811182 4.58090462 13.68702839 8.91072614 2.68158414 11.73351981 6.09747293 2.64216155 5.78680066 10.21763207 4.59926802 11.75630123 7.50282659 4.55784574 5.80615621 8.83088100 4.59640370 16.71623337 8.03915284 2.73919824 15.04323728 5.63414842 0.85744579 14.92929724 2.29092210 2.55819934 4.50343802 5.86504752 0.64051707 4.48055428 2.34017983 2.77207907 14.91132703 0.50333166 0.94792149 15.14974383 8.17330598 2.55708513 4.48155340 0.44582103 0.64281730 4.52332643 7.74364514 6.53228492 15.05474044 5.69184686 4.70767414 14.93466108 2.28071069 6.38892096 4.51093230 5.86847914 4.47434186 4.48353163 2.33911929 6.60693455 14.92670181 0.48095424 4.54680536 15.07423630 8.04560567 6.38979126 4.48230382 0.44527603 4.47321838 4.51756523 7.74558750 0.09385727 15.03293433 1.63954468 7.14966195 4.42573952 6.52021873 1.39965962 4.38991941 1.68911203 2.00815612 15.03317366 1.15176481 0.28318718 15.81656267 7.90295340 7.14827126 4.39261716 1.09755098 1.40480685 4.43262774 7.09430112 7.23821896 15.73499761 5.66953901 3.93543734 15.04033237 1.63729335 3.31792352 4.41764653 6.51750335 5.23281726 4.39283420 1.68710215 5.84460008 15.03527270 1.13456370 3.31626040 4.39161044 1.09703307 5.23482722 4.43046514 7.09507750 3.46626159 18.40055838 6.95471895 3.49679491 17.32676372 6.94070810 6.15336661 17.08305122 7.81843112 2.78262081 17.19520323 4.21998884 4.26077640 17.23583253 9.51302822 0.98267111 16.92340321 6.00543869 3.35098006 19.95626327 7.11841988 4.37442538 19.31128879 5.69158514 -------------------------------------------------------------------------------------------------------- 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 810243. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9228. 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 2366 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2097994E+04 (-0.1160036E+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 = 22434.21009270 -Hartree energ DENC = -36616.41497075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72556504 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00705427 eigenvalues EBANDS = -529.62108751 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.99400664 eV energy without entropy = 2097.98695237 energy(sigma->0) = 2097.99165522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2235580E+04 (-0.2145657E+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 = 22434.21009270 -Hartree energ DENC = -36616.41497075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72556504 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01867542 eigenvalues EBANDS = -2765.17552061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.58615615 eV energy without entropy = -137.56748073 energy(sigma->0) = -137.57993101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3271007E+03 (-0.3228448E+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 = 22434.21009270 -Hartree energ DENC = -36616.41497075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72556504 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03275714 eigenvalues EBANDS = -3092.26213693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.68685418 eV energy without entropy = -464.65409705 energy(sigma->0) = -464.67593514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1280154E+02 (-0.1275052E+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 = 22434.21009270 -Hartree energ DENC = -36616.41497075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72556504 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03120859 eigenvalues EBANDS = -3105.06522989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.48839861 eV energy without entropy = -477.45719002 energy(sigma->0) = -477.47799574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4739639E+00 (-0.4737307E+00) number of electron 325.9999994 magnetization augmentation part 12.3265828 magnetization Broyden mixing: rms(total) = 0.43255E+01 rms(broyden)= 0.43224E+01 rms(prec ) = 0.45251E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -36616.41497075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72556504 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03128228 eigenvalues EBANDS = -3105.53912009 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.96236249 eV energy without entropy = -477.93108021 energy(sigma->0) = -477.95193507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2695149E+02 (-0.1472864E+02) number of electron 325.9999977 magnetization augmentation part 7.8882623 magnetization Broyden mixing: rms(total) = 0.41196E+01 rms(broyden)= 0.41175E+01 rms(prec ) = 0.45191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5374 0.5374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37005.89972374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.79774869 PAW double counting = 19960.26397314 -19291.74869421 entropy T*S EENTRO = 0.02189020 eigenvalues EBANDS = -2709.53803512 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.01087414 eV energy without entropy = -451.03276434 energy(sigma->0) = -451.01817087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.3500156E+01 (-0.1397963E+02) number of electron 326.0000012 magnetization augmentation part 9.6152669 magnetization Broyden mixing: rms(total) = 0.21881E+01 rms(broyden)= 0.21852E+01 rms(prec ) = 0.23241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7612 1.1613 0.3612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37041.97215009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.31927350 PAW double counting = 23538.82400981 -22868.36038514 entropy T*S EENTRO = -0.02185174 eigenvalues EBANDS = -2677.39189348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.51103023 eV energy without entropy = -454.48917849 energy(sigma->0) = -454.50374632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.6528612E+01 (-0.9691975E+00) number of electron 326.0000012 magnetization augmentation part 9.6672678 magnetization Broyden mixing: rms(total) = 0.13635E+01 rms(broyden)= 0.13634E+01 rms(prec ) = 0.14970E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1149 0.4044 0.9514 1.9889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37091.90076981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.17534116 PAW double counting = 29072.08964841 -28402.57271707 entropy T*S EENTRO = -0.01206805 eigenvalues EBANDS = -2624.85382005 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.98241851 eV energy without entropy = -447.97035046 energy(sigma->0) = -447.97839582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1733152E+01 (-0.1790287E+01) number of electron 325.9999977 magnetization augmentation part 8.8371198 magnetization Broyden mixing: rms(total) = 0.11940E+01 rms(broyden)= 0.11843E+01 rms(prec ) = 0.12491E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8921 1.9707 0.9683 0.3887 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37118.29778389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.48984825 PAW double counting = 34839.17198096 -34170.92307507 entropy T*S EENTRO = 0.02741629 eigenvalues EBANDS = -2601.80961948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.24926603 eV energy without entropy = -446.27668232 energy(sigma->0) = -446.25840480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.7154366E+00 (-0.4461655E+00) number of electron 325.9999986 magnetization augmentation part 8.8221948 magnetization Broyden mixing: rms(total) = 0.10978E+01 rms(broyden)= 0.10971E+01 rms(prec ) = 0.11538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 1.9264 0.9658 0.4022 0.4555 0.4555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37120.24135030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.53751323 PAW double counting = 34974.62533527 -34306.11952519 entropy T*S EENTRO = 0.01293141 eigenvalues EBANDS = -2599.44070078 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53382946 eV energy without entropy = -445.54676087 energy(sigma->0) = -445.53813993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.5931590E+00 (-0.4765688E-01) number of electron 325.9999977 magnetization augmentation part 8.8536250 magnetization Broyden mixing: rms(total) = 0.98130E+00 rms(broyden)= 0.98071E+00 rms(prec ) = 0.10404E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8853 1.6840 0.9892 0.9892 0.9240 0.4092 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37119.66066803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40415809 PAW double counting = 34698.78473520 -34030.01841931 entropy T*S EENTRO = 0.00338465 eigenvalues EBANDS = -2599.54582800 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.94067048 eV energy without entropy = -444.94405514 energy(sigma->0) = -444.94179870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.1473135E+00 (-0.1037503E+01) number of electron 326.0000013 magnetization augmentation part 9.6246037 magnetization Broyden mixing: rms(total) = 0.95692E+00 rms(broyden)= 0.94509E+00 rms(prec ) = 0.10679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 2.1756 1.0137 1.0137 0.7619 0.7619 0.3984 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37122.72526709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.63181854 PAW double counting = 33683.92710701 -33014.47558103 entropy T*S EENTRO = -0.00884989 eigenvalues EBANDS = -2596.23455147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.79335703 eV energy without entropy = -444.78450714 energy(sigma->0) = -444.79040706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.6132497E+00 (-0.7336610E-01) number of electron 325.9999985 magnetization augmentation part 8.9220449 magnetization Broyden mixing: rms(total) = 0.64238E+00 rms(broyden)= 0.63045E+00 rms(prec ) = 0.68576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9117 2.3183 1.1696 1.1696 0.8100 0.5652 0.5652 0.3974 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37122.60735569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10123063 PAW double counting = 34773.56753506 -34104.26749503 entropy T*S EENTRO = 0.02032979 eigenvalues EBANDS = -2597.08631902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18010737 eV energy without entropy = -444.20043716 energy(sigma->0) = -444.18688396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1900212E+00 (-0.3052585E+00) number of electron 326.0000004 magnetization augmentation part 9.3874621 magnetization Broyden mixing: rms(total) = 0.52867E+00 rms(broyden)= 0.52228E+00 rms(prec ) = 0.58218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9368 2.3506 1.4591 1.0486 1.0486 0.7079 0.7079 0.4474 0.3767 0.2847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37126.22589608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06173891 PAW double counting = 34614.45191837 -33944.97478497 entropy T*S EENTRO = -0.06571650 eigenvalues EBANDS = -2593.32931284 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.99008620 eV energy without entropy = -443.92436970 energy(sigma->0) = -443.96818070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.4365041E-01 (-0.1204942E+00) number of electron 325.9999990 magnetization augmentation part 9.0841083 magnetization Broyden mixing: rms(total) = 0.21220E+00 rms(broyden)= 0.20466E+00 rms(prec ) = 0.22476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9721 2.3438 1.5276 1.5276 0.9119 0.9119 0.7224 0.7224 0.4147 0.3617 0.2774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37123.95246470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18678060 PAW double counting = 34754.23694810 -34084.76239976 entropy T*S EENTRO = -0.01780002 eigenvalues EBANDS = -2595.72946692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.94643579 eV energy without entropy = -443.92863577 energy(sigma->0) = -443.94050245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1018644E-01 (-0.2862878E-02) number of electron 325.9999996 magnetization augmentation part 9.2327637 magnetization Broyden mixing: rms(total) = 0.15178E+00 rms(broyden)= 0.15017E+00 rms(prec ) = 0.16618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0324 2.1505 1.9612 1.9612 0.9726 0.9726 0.9194 0.6861 0.6861 0.4135 0.3565 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37125.36686522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15447820 PAW double counting = 34753.63963964 -34084.13518875 entropy T*S EENTRO = -0.06303796 eigenvalues EBANDS = -2594.27761506 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.95662224 eV energy without entropy = -443.89358427 energy(sigma->0) = -443.93560958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1417217E-02 (-0.1125826E-02) number of electron 325.9999993 magnetization augmentation part 9.1743302 magnetization Broyden mixing: rms(total) = 0.34542E-01 rms(broyden)= 0.33353E-01 rms(prec ) = 0.35877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0451 2.3874 2.3874 1.7158 0.9587 0.9587 0.9820 0.6924 0.6924 0.7228 0.4118 0.3559 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37126.03569149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24064766 PAW double counting = 34816.06204189 -34146.54789477 entropy T*S EENTRO = -0.04750790 eigenvalues EBANDS = -2593.72160175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.95803945 eV energy without entropy = -443.91053155 energy(sigma->0) = -443.94220348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.6355852E-02 (-0.5028587E-03) number of electron 325.9999992 magnetization augmentation part 9.1389504 magnetization Broyden mixing: rms(total) = 0.66674E-01 rms(broyden)= 0.66042E-01 rms(prec ) = 0.72990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 2.3968 2.3968 1.7883 0.9778 0.9778 0.6876 0.6876 0.9457 0.8222 0.8222 0.4134 0.3569 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37126.43925624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29125226 PAW double counting = 34853.44280598 -34183.93792685 entropy T*S EENTRO = -0.03533319 eigenvalues EBANDS = -2593.37790417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96439530 eV energy without entropy = -443.92906212 energy(sigma->0) = -443.95261758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1463322E-02 (-0.1539890E-03) number of electron 325.9999993 magnetization augmentation part 9.1654334 magnetization Broyden mixing: rms(total) = 0.94497E-02 rms(broyden)= 0.84579E-02 rms(prec ) = 0.10302E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1003 2.6635 2.2927 2.2927 1.0775 1.0775 0.6854 0.6854 0.9555 0.9555 0.8362 0.8362 0.4129 0.3567 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37126.83039638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29942331 PAW double counting = 34848.84259954 -34179.33851276 entropy T*S EENTRO = -0.04484837 eigenvalues EBANDS = -2592.98316424 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96293198 eV energy without entropy = -443.91808361 energy(sigma->0) = -443.94798253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.4308543E-02 (-0.8209689E-04) number of electron 325.9999993 magnetization augmentation part 9.1543624 magnetization Broyden mixing: rms(total) = 0.28791E-01 rms(broyden)= 0.28743E-01 rms(prec ) = 0.31808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1484 3.1469 2.5170 2.2329 1.2412 1.2412 0.6874 0.6874 0.9558 0.9558 0.8774 0.8183 0.8183 0.4130 0.3567 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37127.23996049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32555133 PAW double counting = 34864.95827375 -34195.46379434 entropy T*S EENTRO = -0.04066637 eigenvalues EBANDS = -2592.59861131 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96724053 eV energy without entropy = -443.92657415 energy(sigma->0) = -443.95368507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2235912E-02 (-0.6120399E-04) number of electron 325.9999994 magnetization augmentation part 9.1852320 magnetization Broyden mixing: rms(total) = 0.40957E-01 rms(broyden)= 0.40433E-01 rms(prec ) = 0.45250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1483 3.2290 2.0538 2.0538 1.8080 1.2268 1.2268 0.6877 0.6877 1.0490 0.9334 0.9334 0.7188 0.7188 0.4130 0.3567 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37127.73839052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32371850 PAW double counting = 34856.56579020 -34187.07268215 entropy T*S EENTRO = -0.05089451 eigenvalues EBANDS = -2592.08898486 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96947644 eV energy without entropy = -443.91858193 energy(sigma->0) = -443.95251160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.1930707E-03 (-0.2534378E-04) number of electron 325.9999993 magnetization augmentation part 9.1708079 magnetization Broyden mixing: rms(total) = 0.78022E-02 rms(broyden)= 0.74906E-02 rms(prec ) = 0.85591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1811 3.2997 2.5354 2.5354 1.3151 1.3151 1.2118 1.2118 0.6876 0.6876 0.9343 0.9343 0.9424 0.7116 0.7116 0.4130 0.3567 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37127.71733775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32977542 PAW double counting = 34859.07040738 -34189.57991423 entropy T*S EENTRO = -0.04599800 eigenvalues EBANDS = -2592.11818310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96928337 eV energy without entropy = -443.92328536 energy(sigma->0) = -443.95395070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1807733E-02 (-0.2068378E-04) number of electron 325.9999993 magnetization augmentation part 9.1674603 magnetization Broyden mixing: rms(total) = 0.21778E-02 rms(broyden)= 0.18570E-02 rms(prec ) = 0.22128E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 4.2282 2.6917 2.0764 1.8413 1.8413 1.1841 1.1565 1.1565 0.6877 0.6877 0.9622 0.9622 0.8641 0.7130 0.7130 0.4130 0.3567 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37127.85551922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33351670 PAW double counting = 34861.75835345 -34192.27154033 entropy T*S EENTRO = -0.04490204 eigenvalues EBANDS = -2591.98296657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97109110 eV energy without entropy = -443.92618906 energy(sigma->0) = -443.95612375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.7724442E-03 (-0.9203855E-05) number of electron 325.9999993 magnetization augmentation part 9.1688572 magnetization Broyden mixing: rms(total) = 0.33885E-02 rms(broyden)= 0.33868E-02 rms(prec ) = 0.37998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 4.7574 3.0253 2.1797 2.1797 1.4517 1.4517 1.0721 1.0721 0.6878 0.6878 0.9218 0.9218 0.9450 0.8633 0.7219 0.7219 0.4130 0.2762 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37127.93382662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33251935 PAW double counting = 34862.44435538 -34192.95549199 entropy T*S EENTRO = -0.04535131 eigenvalues EBANDS = -2591.90603526 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97186354 eV energy without entropy = -443.92651223 energy(sigma->0) = -443.95674644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1424 total energy-change (2. order) :-0.2023833E-03 (-0.2343004E-05) number of electron 325.9999993 magnetization augmentation part 9.1681067 magnetization Broyden mixing: rms(total) = 0.17742E-02 rms(broyden)= 0.17653E-02 rms(prec ) = 0.19564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 5.5876 2.6540 2.3852 2.3852 1.3314 1.3314 1.1913 1.1913 0.6877 0.6877 1.0382 1.0382 0.9519 0.9519 0.8534 0.7110 0.7110 0.4130 0.2762 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37127.91693874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33150570 PAW double counting = 34861.85180144 -34192.36246206 entropy T*S EENTRO = -0.04507761 eigenvalues EBANDS = -2591.92286156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97206593 eV energy without entropy = -443.92698832 energy(sigma->0) = -443.95704006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.7936368E-04 (-0.1167518E-05) number of electron 325.9999993 magnetization augmentation part 9.1663770 magnetization Broyden mixing: rms(total) = 0.24226E-02 rms(broyden)= 0.23851E-02 rms(prec ) = 0.26555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 6.1775 3.3492 2.4254 2.4254 1.4942 1.4942 1.2598 1.2598 1.0779 1.0779 0.6877 0.6877 0.9462 0.9462 0.8859 0.8859 0.7220 0.7220 0.4130 0.2762 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37127.89522170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33148692 PAW double counting = 34862.35871240 -34192.86992782 entropy T*S EENTRO = -0.04447561 eigenvalues EBANDS = -2591.94468640 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97214529 eV energy without entropy = -443.92766968 energy(sigma->0) = -443.95732009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.8920392E-04 (-0.9191853E-06) number of electron 325.9999993 magnetization augmentation part 9.1661484 magnetization Broyden mixing: rms(total) = 0.30690E-02 rms(broyden)= 0.30648E-02 rms(prec ) = 0.34088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 6.8234 3.2113 2.4682 2.1950 2.1950 1.2955 1.2955 1.1031 1.1031 0.6877 0.6877 1.0316 1.0316 0.9538 0.9538 0.8833 0.8699 0.7168 0.7168 0.4130 0.2762 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37127.86255037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32937862 PAW double counting = 34861.57570819 -34192.08606933 entropy T*S EENTRO = -0.04437216 eigenvalues EBANDS = -2591.97629635 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97223450 eV energy without entropy = -443.92786233 energy(sigma->0) = -443.95744377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.4099002E-05 (-0.1691180E-06) number of electron 325.9999993 magnetization augmentation part 9.1661484 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22434.21009270 -Hartree energ DENC = -37127.88344950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32975045 PAW double counting = 34861.50743878 -34192.01763892 entropy T*S EENTRO = -0.04472952 eigenvalues EBANDS = -2591.95557678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97223859 eV energy without entropy = -443.92750907 energy(sigma->0) = -443.95732875 -------------------------------------------------------------------------------------------------------- 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 -89.7928 2 -89.8233 3 -89.7936 4 -89.8004 5 -89.9354 6 -89.9467 7 -89.6773 8 -90.1395 9 -89.6821 10 -90.1319 11 -90.4160 12 -89.7697 13 -89.8044 14 -89.7766 15 -89.8471 16 -89.9357 17 -89.9389 18 -89.7713 19 -90.1272 20 -89.7718 21 -90.1360 22 -89.7911 23 -89.8368 24 -89.7917 25 -89.7904 26 -90.0322 27 -89.9311 28 -89.6482 29 -90.1418 30 -89.6668 31 -90.1327 32 -89.7740 33 -89.8043 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----------------------------------------------------------------------------------- 6.50106 7.77771 0.68172 -0.004262 0.001733 0.018441 6.50421 9.75375 4.81870 -0.010244 0.005934 -0.017544 0.75309 7.77525 2.09227 -0.001928 0.000235 -0.021444 0.75482 9.70366 3.44466 -0.002035 -0.008914 0.013696 6.56107 13.71524 4.73142 -0.044527 -0.121128 -0.078151 0.79201 13.60748 3.32754 0.034481 0.042498 0.094962 6.50076 11.60719 0.71151 0.032252 -0.011286 -0.006365 6.47398 5.80682 4.79192 0.003519 0.000852 -0.010394 0.76001 11.60655 2.08960 0.018288 0.002567 -0.005682 0.72586 5.78876 3.40229 0.001706 -0.003612 0.009324 2.57431 16.67978 5.71891 -0.344677 -0.492258 -0.216690 6.50327 7.79197 6.11667 0.001908 -0.002260 0.020147 6.50673 9.71661 10.17647 0.000098 -0.019612 -0.014101 0.75523 7.80339 7.52027 0.001524 -0.014130 -0.027688 0.76207 9.78041 8.80353 -0.001845 -0.004320 0.036244 6.50154 13.59672 10.29657 0.090445 0.084519 -0.133464 0.75424 13.72215 8.91722 0.019428 -0.652487 0.296753 6.51435 11.75138 6.08827 0.002316 0.008392 0.008990 6.47425 5.78706 10.21646 0.003012 -0.001694 -0.007539 0.76005 11.76242 7.50147 -0.000990 0.191230 0.095513 0.72722 5.81050 8.83069 0.001977 -0.015066 0.010605 2.66876 7.77728 0.68252 0.005062 -0.000846 0.015851 2.67456 9.74400 4.81276 0.003552 0.040056 -0.010877 4.58521 7.77827 2.09126 0.000349 -0.000366 -0.019994 4.59181 9.70667 3.44372 -0.001236 -0.032081 0.019080 2.71084 13.68136 4.71014 0.064143 0.066613 0.011278 4.64369 13.63731 3.34501 -0.035189 0.029673 0.076679 2.68777 11.60573 0.72263 -0.015941 -0.003045 -0.013331 2.64223 5.80112 4.79057 0.003163 -0.002093 -0.010689 4.60138 11.62500 2.11449 -0.001129 -0.027065 -0.042587 4.55827 5.79133 3.40176 0.004354 -0.001372 0.009957 2.66901 7.78528 6.11605 0.005146 0.004759 0.019125 2.67844 9.71766 10.18088 -0.002320 -0.007400 -0.007043 4.58613 7.79662 7.51607 0.001362 0.000674 -0.021896 4.59236 9.77037 8.80208 -0.001920 0.012576 0.019054 2.68053 13.59144 10.30811 -0.117656 0.026059 -0.075949 4.58090 13.68703 8.91073 -0.040759 -0.137003 0.071545 2.68158 11.73352 6.09747 -0.025517 0.115077 -0.008454 2.64216 5.78680 10.21763 0.004226 -0.003334 -0.008716 4.59927 11.75630 7.50283 -0.006178 0.034395 0.015348 4.55785 5.80616 8.83088 0.003342 -0.005030 0.010240 4.59640 16.71623 8.03915 -0.003209 -0.241932 0.185257 2.73920 15.04324 5.63415 -0.046948 -0.069164 0.029038 0.85745 14.92930 2.29092 0.013925 0.023146 0.017343 2.55820 4.50344 5.86505 0.001523 -0.004038 0.002432 0.64052 4.48055 2.34018 0.001936 -0.005257 -0.000816 2.77208 14.91133 0.50333 0.057748 0.005922 -0.001889 0.94792 15.14974 8.17331 0.010430 0.641028 -0.364158 2.55709 4.48155 0.44582 0.001329 -0.006999 -0.000052 0.64282 4.52333 7.74365 0.001326 -0.009889 -0.003041 6.53228 15.05474 5.69185 -0.028598 0.006662 0.052883 4.70767 14.93466 2.28071 0.032001 0.006015 0.031001 6.38892 4.51093 5.86848 0.001350 -0.005790 0.001778 4.47434 4.48353 2.33912 0.001615 -0.004909 0.000509 6.60693 14.92670 0.48095 0.002708 0.002495 -0.004033 4.54681 15.07424 8.04561 0.053524 0.008215 -0.006862 6.38979 4.48230 0.44528 0.001943 -0.004826 -0.001216 4.47322 4.51757 7.74559 0.002150 -0.006893 -0.001920 0.09386 15.03293 1.63954 -0.031467 -0.011124 -0.020903 7.14966 4.42574 6.52022 0.001841 0.000167 -0.001049 1.39966 4.38992 1.68911 0.000612 0.000047 -0.000589 2.00816 15.03317 1.15176 -0.014103 -0.004369 0.010443 0.28319 15.81656 7.90295 -0.015267 -0.210635 0.176714 7.14827 4.39262 1.09755 0.000595 -0.000146 -0.002170 1.40481 4.43263 7.09430 0.001348 -0.002906 -0.001240 7.23822 15.73500 5.66954 0.000424 0.074464 -0.070267 3.93544 15.04033 1.63729 -0.034234 -0.003339 0.012267 3.31792 4.41765 6.51750 0.003281 0.000926 -0.001329 5.23282 4.39283 1.68710 0.000359 0.002033 0.001997 5.84460 15.03527 1.13456 -0.048988 0.046821 0.051691 3.31626 4.39161 1.09703 0.000281 0.001611 -0.000782 5.23483 4.43047 7.09508 0.001578 -0.002791 -0.000327 3.46626 18.40056 6.95472 -0.070973 -0.318556 0.116559 3.49679 17.32676 6.94071 -0.022585 0.013441 0.158335 6.15337 17.08305 7.81843 -0.185081 0.014548 -0.004047 2.78262 17.19520 4.21999 0.004220 0.122572 0.226270 4.26078 17.23583 9.51303 0.144822 -0.000544 0.030770 0.98267 16.92340 6.00544 0.178043 0.027893 -0.249927 3.35098 19.95626 7.11842 0.416726 -0.153082 -0.572758 4.37443 19.31129 5.69159 -0.083487 0.967741 0.089859 ----------------------------------------------------------------------------------- total drift: 0.003227 0.013628 0.016904 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.9722385944 eV energy without entropy= -443.9275090727 energy(sigma->0) = -443.95732875 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.927 0.061 1.711 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.924 0.167 1.795 6 0.710 0.925 0.152 1.788 7 0.726 0.940 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.628 0.946 0.472 2.046 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.723 0.923 0.060 1.707 16 0.712 0.923 0.152 1.787 17 0.705 0.922 0.178 1.805 18 0.726 0.919 0.056 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.913 0.054 1.694 21 0.706 0.916 0.149 1.771 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.703 0.913 0.168 1.785 27 0.711 0.921 0.152 1.783 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.939 0.059 1.724 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.708 36 0.712 0.922 0.152 1.787 37 0.703 0.917 0.173 1.794 38 0.725 0.917 0.055 1.698 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.628 0.953 0.483 2.064 43 1.235 2.971 0.005 4.212 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.240 2.961 0.009 4.210 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.945 0.010 4.199 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.236 2.976 0.005 4.217 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 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 0.145 0.006 0.000 0.151 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 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 0.137 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 0.133 0.004 0.000 0.138 74 0.964 2.269 0.008 3.241 75 1.472 3.751 0.005 5.228 76 1.475 3.747 0.006 5.228 77 1.474 3.750 0.006 5.230 78 1.471 3.753 0.005 5.229 79 1.498 3.569 0.002 5.069 80 1.499 3.562 0.001 5.063 -------------------------------------------------- tot 61.81 110.39 5.02 177.22 total amount of memory used by VASP MPI-rank0 810243. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9228. 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): 798.371 User time (sec): 796.676 System time (sec): 1.696 Elapsed time (sec): 798.445 Maximum memory used (kb): 1585448. Average memory used (kb): N/A Minor page faults: 176756 Major page faults: 0 Voluntary context switches: 8423