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 16:31:39 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 0.849 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36 5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36 7 0.849 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.100 0.459 0.192- 4 2.35 28 2.35 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.327 0.656 0.520- 76 1.59 43 1.60 78 1.61 74 1.76 12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39 13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.308 0.693- 12 2.37 32 2.37 15 2.37 21 2.39 15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.37 20 2.40 16 0.849 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37 17 0.101 0.541 0.825- 48 1.69 36 2.34 16 2.35 20 2.40 18 0.850 0.464 0.563- 20 2.37 40 2.37 2 2.38 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.466 0.692- 18 2.37 38 2.37 15 2.40 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.38 23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38 24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.383 0.319- 2 2.35 30 2.35 23 2.35 24 2.36 26 0.354 0.539 0.432- 43 1.68 27 2.34 6 2.35 38 2.38 27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.351 0.459 0.068- 33 2.35 9 2.35 36 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.194- 25 2.35 28 2.35 7 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 12 2.36 32 2.37 35 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39 36 0.348 0.537 0.951- 47 1.69 17 2.34 37 2.35 28 2.35 37 0.596 0.540 0.824- 56 1.68 36 2.35 16 2.36 40 2.39 38 0.350 0.464 0.564- 40 2.36 20 2.37 26 2.38 23 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.691- 38 2.36 18 2.37 35 2.39 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.607 0.659 0.737- 77 1.60 75 1.60 56 1.61 74 1.79 43 0.355 0.593 0.520- 11 1.60 26 1.68 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.69 48 0.138 0.601 0.760- 63 0.98 17 1.69 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.529- 66 0.98 5 1.68 52 0.614 0.591 0.212- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.591 0.596 0.742- 42 1.61 37 1.68 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 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.593 0.106- 47 1.01 63 0.040 0.622 0.727- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.943 0.621 0.521- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.431 0.752 0.657- 79 0.99 74 0.482 0.687 0.614- 80 1.43 11 1.76 42 1.79 75 0.805 0.678 0.719- 42 1.60 76 0.342 0.678 0.383- 11 1.59 77 0.548 0.682 0.868- 42 1.60 78 0.130 0.670 0.563- 11 1.61 79 0.419 0.790 0.678- 73 0.99 80 0.586 0.718 0.531- 74 1.43 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) 0.848591430 0.307329300 0.063472400 0.849192280 0.385149190 0.443903760 0.098564370 0.307154420 0.192346830 0.098654160 0.383336890 0.318265370 0.855663410 0.540838620 0.436092620 0.103241800 0.537452550 0.307829470 0.848773260 0.458666670 0.065922360 0.845126010 0.229494290 0.441960600 0.099539160 0.458500430 0.191572810 0.094956880 0.228731200 0.314112050 0.326710280 0.656035630 0.520144440 0.849018550 0.307808120 0.565193940 0.849208330 0.383855030 0.938467260 0.098851070 0.308402020 0.693430090 0.099657990 0.386645210 0.813503190 0.849438210 0.537589710 0.947709750 0.100923820 0.541469290 0.824631670 0.850432240 0.463975890 0.562880710 0.845112320 0.228706780 0.942466980 0.099066540 0.465714760 0.692120720 0.095210900 0.229617040 0.815137180 0.348721020 0.307331060 0.063529990 0.349122530 0.385106300 0.443314760 0.598670020 0.307386190 0.192412210 0.599649460 0.383403700 0.318692890 0.354447540 0.538678980 0.431828970 0.606514230 0.538716620 0.309618410 0.351143930 0.458517870 0.067632610 0.345022860 0.229293280 0.441771410 0.600767560 0.459200510 0.194102800 0.595117950 0.228979140 0.314158620 0.348525340 0.307660720 0.565001800 0.349848380 0.384021860 0.939071450 0.598737710 0.308093360 0.692871700 0.599387100 0.386086140 0.813028180 0.347758450 0.536638080 0.950612940 0.596054350 0.539808230 0.824058680 0.349613580 0.463786550 0.564005270 0.345146520 0.228696540 0.942606530 0.600440050 0.464563920 0.691115340 0.595058340 0.229433100 0.815035260 0.607401720 0.659461430 0.737478920 0.355089010 0.593251240 0.519568790 0.111748240 0.590036120 0.211770820 0.334112570 0.177866400 0.540924440 0.083811660 0.176939750 0.216008840 0.363449650 0.589086350 0.046277100 0.137634810 0.601314350 0.760005550 0.333940050 0.177028470 0.041028940 0.084150070 0.178757910 0.714454160 0.853040010 0.593815470 0.529174900 0.613752340 0.590685020 0.212194340 0.833935580 0.178139330 0.541280520 0.584142050 0.177211460 0.215974320 0.861714830 0.589926050 0.044193630 0.590848830 0.596097270 0.742346920 0.834054180 0.177066100 0.040940500 0.583991140 0.178455050 0.714677620 0.012275460 0.593309560 0.150843070 0.933229810 0.174995660 0.601517120 0.182876710 0.173579410 0.155805880 0.262938800 0.593450430 0.105611210 0.040094540 0.621990170 0.726762250 0.933058420 0.173694590 0.101206170 0.183635740 0.175346400 0.654448450 0.943446840 0.620990400 0.521066150 0.513420910 0.593623570 0.151632900 0.433292180 0.174641200 0.601199380 0.683124110 0.173810870 0.155712090 0.762307670 0.593800020 0.104968880 0.432996090 0.173713980 0.101253220 0.683406000 0.175188980 0.654554730 0.430798350 0.752161470 0.656501720 0.481974730 0.687339150 0.614120230 0.805124860 0.677928140 0.719343420 0.342360750 0.678452180 0.383454810 0.547791080 0.681984950 0.868330720 0.130302880 0.669907160 0.562880550 0.418895360 0.789786960 0.678122720 0.586194700 0.717726130 0.530981280 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) 0.84859143 0.30732930 0.06347240 0.84919228 0.38514919 0.44390376 0.09856437 0.30715442 0.19234683 0.09865416 0.38333689 0.31826537 0.85566341 0.54083862 0.43609262 0.10324180 0.53745255 0.30782947 0.84877326 0.45866667 0.06592236 0.84512601 0.22949429 0.44196060 0.09953916 0.45850043 0.19157281 0.09495688 0.22873120 0.31411205 0.32671028 0.65603563 0.52014444 0.84901855 0.30780812 0.56519394 0.84920833 0.38385503 0.93846726 0.09885107 0.30840202 0.69343009 0.09965799 0.38664521 0.81350319 0.84943821 0.53758971 0.94770975 0.10092382 0.54146929 0.82463167 0.85043224 0.46397589 0.56288071 0.84511232 0.22870678 0.94246698 0.09906654 0.46571476 0.69212072 0.09521090 0.22961704 0.81513718 0.34872102 0.30733106 0.06352999 0.34912253 0.38510630 0.44331476 0.59867002 0.30738619 0.19241221 0.59964946 0.38340370 0.31869289 0.35444754 0.53867898 0.43182897 0.60651423 0.53871662 0.30961841 0.35114393 0.45851787 0.06763261 0.34502286 0.22929328 0.44177141 0.60076756 0.45920051 0.19410280 0.59511795 0.22897914 0.31415862 0.34852534 0.30766072 0.56500180 0.34984838 0.38402186 0.93907145 0.59873771 0.30809336 0.69287170 0.59938710 0.38608614 0.81302818 0.34775845 0.53663808 0.95061294 0.59605435 0.53980823 0.82405868 0.34961358 0.46378655 0.56400527 0.34514652 0.22869654 0.94260653 0.60044005 0.46456392 0.69111534 0.59505834 0.22943310 0.81503526 0.60740172 0.65946143 0.73747892 0.35508901 0.59325124 0.51956879 0.11174824 0.59003612 0.21177082 0.33411257 0.17786640 0.54092444 0.08381166 0.17693975 0.21600884 0.36344965 0.58908635 0.04627710 0.13763481 0.60131435 0.76000555 0.33394005 0.17702847 0.04102894 0.08415007 0.17875791 0.71445416 0.85304001 0.59381547 0.52917490 0.61375234 0.59068502 0.21219434 0.83393558 0.17813933 0.54128052 0.58414205 0.17721146 0.21597432 0.86171483 0.58992605 0.04419363 0.59084883 0.59609727 0.74234692 0.83405418 0.17706610 0.04094050 0.58399114 0.17845505 0.71467762 0.01227546 0.59330956 0.15084307 0.93322981 0.17499566 0.60151712 0.18287671 0.17357941 0.15580588 0.26293880 0.59345043 0.10561121 0.04009454 0.62199017 0.72676225 0.93305842 0.17369459 0.10120617 0.18363574 0.17534640 0.65444845 0.94344684 0.62099040 0.52106615 0.51342091 0.59362357 0.15163290 0.43329218 0.17464120 0.60119938 0.68312411 0.17381087 0.15571209 0.76230767 0.59380002 0.10496888 0.43299609 0.17371398 0.10125322 0.68340600 0.17518898 0.65455473 0.43079835 0.75216147 0.65650172 0.48197473 0.68733915 0.61412023 0.80512486 0.67792814 0.71934342 0.34236075 0.67845218 0.38345481 0.54779108 0.68198495 0.86833072 0.13030288 0.66990716 0.56288055 0.41889536 0.78978696 0.67812272 0.58619470 0.71772613 0.53098128 position of ions in cartesian coordinates (Angst): 6.50284099 7.78348332 0.68786690 6.50744536 9.75436542 4.81070046 0.75530862 7.77905427 2.08451261 0.75599669 9.70846674 3.44912456 6.55703428 13.69738706 4.72604911 0.79115224 13.61163077 3.33602800 6.50423437 11.61628382 0.71441776 6.47628513 5.81221829 4.78964193 0.76277854 11.61207359 2.07612435 0.72766407 5.79289212 3.40411395 2.50361355 16.61488957 5.63694053 6.50611405 7.79561001 6.12515368 6.50756835 9.72158926 10.17041370 0.75750563 7.81065124 7.51488218 0.76368914 9.79225392 8.81614558 6.50932995 13.61510451 10.27057697 0.77338933 13.71335953 8.93674781 6.51694730 11.75074619 6.10008460 6.47618022 5.79227365 10.21375970 0.75915680 11.79478515 7.50069219 0.72961065 5.81532708 8.83385356 2.67228405 7.78352789 0.68849102 2.67536086 9.75327918 4.80431732 4.58766823 7.78492413 2.08522115 4.59517378 9.71015879 3.45375771 2.71616694 13.64269158 4.67984282 4.64777920 13.64364486 3.35541521 2.69085105 11.61251528 0.73295218 2.64394468 5.80712747 4.78759163 4.60374189 11.62980396 2.10354251 4.56044836 5.79917150 3.40461865 2.67078453 7.79187693 6.12307141 2.68092312 9.72581443 10.17696146 4.58818695 7.80283405 7.50883076 4.59316329 9.77809480 8.81099777 2.66490778 13.59100334 10.30203959 4.56762409 13.67129119 8.93053817 2.67912382 11.74595092 6.11227175 2.64489230 5.79201431 10.21527204 4.60123215 11.76563875 7.48979663 4.55999157 5.81066858 8.83274902 4.65458012 16.70165207 7.99225080 2.72108259 15.02479955 5.63070207 0.85633794 14.94337278 2.29501544 2.56033804 4.50468002 5.86213880 0.64225713 4.48121150 2.34094396 2.78515101 14.91931872 0.50151696 1.05470931 15.22900749 8.23637775 2.55901600 4.48345844 0.44464129 0.64485040 4.52725858 7.74272549 6.53693090 15.03908936 5.73480598 4.70324556 14.95980695 2.29960523 6.39053174 4.51159230 5.86599773 4.47633894 4.48809288 2.34056986 6.60340691 14.94058513 0.47893786 4.52773367 15.09687868 8.04500658 6.39144059 4.48441146 0.44368284 4.47518250 4.51958829 7.74514718 0.09406808 15.02627658 1.63472557 7.15143336 4.43197508 6.51879742 1.40140252 4.39610685 1.68850883 2.01492632 15.02984428 1.14453614 0.30724847 15.75264744 7.87611146 7.15011998 4.39902393 1.09679758 1.40721904 4.44085800 7.09242801 7.22972748 15.72732707 5.64692934 3.93439578 15.03422926 1.64328516 3.32036130 4.42299796 6.51535399 5.23484837 4.40196886 1.68749240 5.84163991 15.03869807 1.13757504 3.31809234 4.39951500 1.09730747 5.23700852 4.43687115 7.09357979 3.30125084 19.04939182 7.11467983 3.69342055 17.40768878 6.65538060 6.16975231 17.16934366 7.79571167 2.62354466 17.18261560 4.15559947 4.19777783 17.27208724 9.41032578 0.99852400 16.96620272 6.10008287 3.21003703 20.00230251 7.34899223 4.49206861 18.17727551 5.75438219 -------------------------------------------------------------------------------------------------------- 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 810231. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9216. 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 2363 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2099772E+04 (-0.1160247E+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 = 23121.30691456 -Hartree energ DENC = -37300.89955640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31120576 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01308050 eigenvalues EBANDS = -531.02129731 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.77153900 eV energy without entropy = 2099.78461950 energy(sigma->0) = 2099.77589916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2239985E+04 (-0.2149742E+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 = 23121.30691456 -Hartree energ DENC = -37300.89955640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31120576 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00363317 eigenvalues EBANDS = -2771.02253325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.21298327 eV energy without entropy = -140.21661644 energy(sigma->0) = -140.21419433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3224753E+03 (-0.3193375E+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 = 23121.30691456 -Hartree energ DENC = -37300.89955640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31120576 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00326936 eigenvalues EBANDS = -3093.49745500 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.68826884 eV energy without entropy = -462.69153819 energy(sigma->0) = -462.68935862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1208708E+02 (-0.1202971E+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 = 23121.30691456 -Hartree energ DENC = -37300.89955640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31120576 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00352867 eigenvalues EBANDS = -3105.58479329 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.77534781 eV energy without entropy = -474.77887648 energy(sigma->0) = -474.77652403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.4509757E+00 (-0.4505594E+00) number of electron 325.9999999 magnetization augmentation part 11.8293743 magnetization Broyden mixing: rms(total) = 0.42033E+01 rms(broyden)= 0.41993E+01 rms(prec ) = 0.43581E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37300.89955640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31120576 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00353932 eigenvalues EBANDS = -3106.03577969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.22632356 eV energy without entropy = -475.22986288 energy(sigma->0) = -475.22750333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2929583E+02 (-0.1260807E+02) number of electron 326.0000001 magnetization augmentation part 9.4833146 magnetization Broyden mixing: rms(total) = 0.24771E+01 rms(broyden)= 0.24762E+01 rms(prec ) = 0.25038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0672 1.0672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37693.44283649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12925337 PAW double counting = 19862.82683463 -19193.34677404 entropy T*S EENTRO = 0.00393182 eigenvalues EBANDS = -2703.28969002 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93049195 eV energy without entropy = -445.93442378 energy(sigma->0) = -445.93180256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1547932E+00 (-0.1589762E+01) number of electron 326.0000003 magnetization augmentation part 8.9268933 magnetization Broyden mixing: rms(total) = 0.10494E+01 rms(broyden)= 0.10492E+01 rms(prec ) = 0.10745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 1.1941 1.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37760.81992102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.91958640 PAW double counting = 28151.10147520 -27481.63582671 entropy T*S EENTRO = 0.00332463 eigenvalues EBANDS = -2641.84271242 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08528515 eV energy without entropy = -446.08860978 energy(sigma->0) = -446.08639336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5034182E+00 (-0.1849784E+00) number of electron 326.0000003 magnetization augmentation part 9.1556296 magnetization Broyden mixing: rms(total) = 0.45037E+00 rms(broyden)= 0.45032E+00 rms(prec ) = 0.46392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 1.0378 1.0378 2.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37775.24412491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.79977973 PAW double counting = 31437.20531036 -30767.49520138 entropy T*S EENTRO = 0.00318558 eigenvalues EBANDS = -2629.03960515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58186700 eV energy without entropy = -445.58505258 energy(sigma->0) = -445.58292886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.5252128E-01 (-0.5218507E-01) number of electron 326.0000003 magnetization augmentation part 9.2089614 magnetization Broyden mixing: rms(total) = 0.84063E-01 rms(broyden)= 0.84038E-01 rms(prec ) = 0.89312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 2.5073 1.0921 1.0921 1.0767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37823.44460454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00020490 PAW double counting = 34497.35004687 -33827.87731555 entropy T*S EENTRO = 0.00320782 eigenvalues EBANDS = -2584.74967399 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52934571 eV energy without entropy = -445.53255353 energy(sigma->0) = -445.53041499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9692213E-02 (-0.1353454E-01) number of electron 326.0000003 magnetization augmentation part 9.1659493 magnetization Broyden mixing: rms(total) = 0.51157E-01 rms(broyden)= 0.51114E-01 rms(prec ) = 0.54698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 2.3919 1.6961 0.9976 1.0756 1.0756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37834.41503534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73924485 PAW double counting = 34872.76310742 -34203.24019817 entropy T*S EENTRO = 0.00319914 eigenvalues EBANDS = -2574.57814459 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53903793 eV energy without entropy = -445.54223707 energy(sigma->0) = -445.54010431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.3748913E-02 (-0.2219980E-02) number of electron 326.0000003 magnetization augmentation part 9.1822527 magnetization Broyden mixing: rms(total) = 0.18993E-01 rms(broyden)= 0.18977E-01 rms(prec ) = 0.22561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 2.5435 1.8695 1.1479 0.9940 1.0509 1.0509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37833.25881391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58656238 PAW double counting = 34715.34811894 -34045.70851488 entropy T*S EENTRO = 0.00318644 eigenvalues EBANDS = -2575.70211458 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54278684 eV energy without entropy = -445.54597327 energy(sigma->0) = -445.54384898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2511318E-02 (-0.6168050E-03) number of electron 326.0000003 magnetization augmentation part 9.1840959 magnetization Broyden mixing: rms(total) = 0.11125E-01 rms(broyden)= 0.11120E-01 rms(prec ) = 0.14239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4905 2.7794 2.4229 0.9346 1.1006 1.1006 1.0476 1.0476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37836.38564028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76922774 PAW double counting = 34726.48163187 -34056.84790513 entropy T*S EENTRO = 0.00318555 eigenvalues EBANDS = -2572.75458668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54529816 eV energy without entropy = -445.54848371 energy(sigma->0) = -445.54636001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2285191E-02 (-0.2792205E-03) number of electron 326.0000003 magnetization augmentation part 9.1788015 magnetization Broyden mixing: rms(total) = 0.61361E-02 rms(broyden)= 0.61300E-02 rms(prec ) = 0.85009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 2.6815 2.2827 1.1001 1.0298 1.1003 1.1003 1.0140 1.0140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37838.42609941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86138257 PAW double counting = 34711.57250778 -34041.92635533 entropy T*S EENTRO = 0.00318135 eigenvalues EBANDS = -2570.82098907 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54758335 eV energy without entropy = -445.55076470 energy(sigma->0) = -445.54864380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9912693E-03 (-0.5789690E-04) number of electron 326.0000003 magnetization augmentation part 9.1814791 magnetization Broyden mixing: rms(total) = 0.45037E-02 rms(broyden)= 0.45016E-02 rms(prec ) = 0.68631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 2.8135 2.0900 1.8924 1.1061 1.1061 1.0074 1.0074 0.9666 0.7822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37838.41127074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85677221 PAW double counting = 34704.44172911 -34034.79808293 entropy T*S EENTRO = 0.00318140 eigenvalues EBANDS = -2570.82969244 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54857462 eV energy without entropy = -445.55175602 energy(sigma->0) = -445.54963508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2185870E-02 (-0.4599396E-04) number of electron 326.0000003 magnetization augmentation part 9.1804388 magnetization Broyden mixing: rms(total) = 0.28508E-02 rms(broyden)= 0.28487E-02 rms(prec ) = 0.44947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 3.4083 2.3785 2.3785 1.0090 1.0090 1.0588 1.0588 1.1229 0.8694 0.7832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37839.24556200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89547838 PAW double counting = 34697.57710873 -34027.94603156 entropy T*S EENTRO = 0.00318097 eigenvalues EBANDS = -2570.02372378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55076049 eV energy without entropy = -445.55394146 energy(sigma->0) = -445.55182081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2049456E-02 (-0.3568093E-04) number of electron 326.0000003 magnetization augmentation part 9.1813418 magnetization Broyden mixing: rms(total) = 0.25735E-02 rms(broyden)= 0.25721E-02 rms(prec ) = 0.32572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5307 3.8277 2.5550 2.3401 1.0011 1.0011 1.0425 1.0425 1.1111 1.1111 0.9829 0.8229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37839.48123676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89717629 PAW double counting = 34687.16687690 -34017.53481404 entropy T*S EENTRO = 0.00317993 eigenvalues EBANDS = -2569.79278104 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55280994 eV energy without entropy = -445.55598988 energy(sigma->0) = -445.55386992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.9832221E-03 (-0.2414388E-04) number of electron 326.0000003 magnetization augmentation part 9.1829420 magnetization Broyden mixing: rms(total) = 0.18771E-02 rms(broyden)= 0.18753E-02 rms(prec ) = 0.22701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5468 4.1317 2.6042 2.3540 1.2972 1.2972 1.0169 1.0169 1.0549 0.9596 0.9596 0.9348 0.9348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37839.36962068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89201104 PAW double counting = 34690.74160324 -34021.10545785 entropy T*S EENTRO = 0.00318001 eigenvalues EBANDS = -2569.90429769 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55379317 eV energy without entropy = -445.55697317 energy(sigma->0) = -445.55485317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.5316075E-03 (-0.8903923E-05) number of electron 326.0000003 magnetization augmentation part 9.1825267 magnetization Broyden mixing: rms(total) = 0.15908E-02 rms(broyden)= 0.15896E-02 rms(prec ) = 0.18200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6431 5.2494 2.7703 2.3531 2.0385 0.9979 0.9979 1.0014 1.0014 1.0508 1.0508 1.0649 0.8923 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37839.28352818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89274039 PAW double counting = 34698.59219102 -34028.95652731 entropy T*S EENTRO = 0.00317999 eigenvalues EBANDS = -2569.99116946 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55432477 eV energy without entropy = -445.55750476 energy(sigma->0) = -445.55538477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1608 total energy-change (2. order) :-0.2890025E-03 (-0.4116629E-05) number of electron 326.0000003 magnetization augmentation part 9.1823265 magnetization Broyden mixing: rms(total) = 0.10662E-02 rms(broyden)= 0.10657E-02 rms(prec ) = 0.12012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6983 6.0509 3.0619 2.3820 2.3228 1.0832 1.0832 0.9590 0.9590 1.0283 1.0283 0.9194 0.9194 0.9897 0.9897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37839.16568732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89095148 PAW double counting = 34701.85300669 -34032.21793650 entropy T*S EENTRO = 0.00318019 eigenvalues EBANDS = -2570.10691709 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55461378 eV energy without entropy = -445.55779396 energy(sigma->0) = -445.55567384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.1135078E-03 (-0.3998259E-05) number of electron 326.0000003 magnetization augmentation part 9.1822622 magnetization Broyden mixing: rms(total) = 0.69162E-03 rms(broyden)= 0.69058E-03 rms(prec ) = 0.77158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6629 6.2507 3.0565 2.3658 2.3658 1.0291 1.0291 1.0000 1.0000 1.1170 1.1170 1.0086 1.0086 0.9130 0.9130 0.7687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37839.03497893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88863899 PAW double counting = 34702.59566790 -34032.96054525 entropy T*S EENTRO = 0.00318033 eigenvalues EBANDS = -2570.23547910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55472728 eV energy without entropy = -445.55790762 energy(sigma->0) = -445.55578739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3843118E-04 (-0.7235382E-06) number of electron 326.0000003 magnetization augmentation part 9.1821077 magnetization Broyden mixing: rms(total) = 0.48651E-03 rms(broyden)= 0.48635E-03 rms(prec ) = 0.55405E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6907 6.8146 3.0833 2.4048 2.4048 1.0446 1.0446 1.3223 1.3223 0.9413 0.9413 1.0335 1.0335 0.9941 0.8680 0.8988 0.8988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37838.98765122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88901046 PAW double counting = 34702.35581865 -34032.72046210 entropy T*S EENTRO = 0.00318029 eigenvalues EBANDS = -2570.28345057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55476571 eV energy without entropy = -445.55794600 energy(sigma->0) = -445.55582581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.3728467E-04 (-0.4446319E-06) number of electron 326.0000003 magnetization augmentation part 9.1820823 magnetization Broyden mixing: rms(total) = 0.32847E-03 rms(broyden)= 0.32833E-03 rms(prec ) = 0.38091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7040 7.1456 3.1464 2.4692 2.4692 1.7181 1.0235 1.0235 1.0052 1.0052 1.0906 1.0906 1.0753 1.0753 0.9793 0.9793 0.8361 0.8361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37838.91743625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88857875 PAW double counting = 34701.50987926 -34031.87408135 entropy T*S EENTRO = 0.00318025 eigenvalues EBANDS = -2570.35371242 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55480300 eV energy without entropy = -445.55798325 energy(sigma->0) = -445.55586308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.2941301E-04 (-0.2455222E-06) number of electron 326.0000003 magnetization augmentation part 9.1820351 magnetization Broyden mixing: rms(total) = 0.26147E-03 rms(broyden)= 0.26135E-03 rms(prec ) = 0.29503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7365 7.4324 3.5400 2.6383 2.3089 2.3089 1.0476 1.0476 1.1614 1.1614 0.9604 0.9604 1.0016 1.0016 1.0688 1.0688 0.8913 0.8913 0.7656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37838.85310606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88874394 PAW double counting = 34700.74100071 -34031.10539392 entropy T*S EENTRO = 0.00318022 eigenvalues EBANDS = -2570.41804607 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55483241 eV energy without entropy = -445.55801263 energy(sigma->0) = -445.55589249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.1861659E-04 (-0.2034618E-06) number of electron 326.0000003 magnetization augmentation part 9.1820523 magnetization Broyden mixing: rms(total) = 0.16375E-03 rms(broyden)= 0.16361E-03 rms(prec ) = 0.18354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7508 7.6839 3.9123 2.8358 2.3478 2.3478 1.0776 1.0776 1.1146 1.1146 0.9775 0.9775 1.1354 1.1354 0.9716 0.9716 0.9837 0.8788 0.8614 0.8614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37838.78950910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88815340 PAW double counting = 34700.07427369 -34030.43893424 entropy T*S EENTRO = 0.00318021 eigenvalues EBANDS = -2570.48080376 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55485103 eV energy without entropy = -445.55803124 energy(sigma->0) = -445.55591110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.8994008E-05 (-0.1434212E-06) number of electron 326.0000003 magnetization augmentation part 9.1820523 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23121.30691456 -Hartree energ DENC = -37838.75362071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88782238 PAW double counting = 34699.75098878 -34030.11554342 entropy T*S EENTRO = 0.00318020 eigenvalues EBANDS = -2570.51647603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55486002 eV energy without entropy = -445.55804022 energy(sigma->0) = -445.55592009 -------------------------------------------------------------------------------------------------------- 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 -89.2643 2 -89.3074 3 -89.2627 4 -89.2808 5 -89.6104 6 -89.5761 7 -89.1944 8 -89.6242 9 -89.1869 10 -89.6177 11 -91.5784 12 -89.2317 13 -89.2792 14 -89.2462 15 -89.3457 16 -89.5663 17 -89.5767 18 -89.2974 19 -89.6136 20 -89.3281 21 -89.6260 22 -89.2618 23 -89.3279 24 -89.2646 25 -89.2790 26 -89.7910 27 -89.5583 28 -89.1464 29 -89.6274 30 -89.1837 31 -89.6170 32 -89.2378 33 -89.2818 34 -89.2419 35 -89.3362 36 -89.4770 37 -89.7925 38 -89.3402 39 -89.6137 40 -89.3504 41 -89.6247 42 -91.4901 43 -76.9577 44 -76.4538 45 -76.4346 46 -76.4376 47 -76.3759 48 -76.3318 49 -76.4376 50 -76.4401 51 -76.4345 52 -76.4256 53 -76.4296 54 -76.4345 55 -76.4321 56 -76.8870 57 -76.4371 58 -76.4325 59 -39.6511 60 -39.7405 61 -39.7721 62 -39.6130 63 -40.2913 64 -39.7692 65 -39.7448 66 -40.4700 67 -39.5782 68 -39.7477 69 -39.7686 70 -39.6237 71 -39.7717 72 -39.7379 73 -39.2646 74 -71.2977 75 -81.6413 76 -81.4464 77 -81.2619 78 -81.9984 79 -79.1147 80 -82.1441 E-fermi : -0.0400 XC(G=0): -5.5309 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.7465 2.00000 2 -26.2342 2.00000 3 -25.9318 2.00000 4 -25.5334 2.00000 5 -25.3162 2.00000 6 -23.3386 2.00000 7 -21.2191 2.00000 8 -21.1687 2.00000 9 -21.1254 2.00000 10 -21.0749 2.00000 11 -20.9041 2.00000 12 -20.6933 2.00000 13 -20.6418 2.00000 14 -20.6369 2.00000 15 -20.6356 2.00000 16 -20.6332 2.00000 17 -20.6311 2.00000 18 -20.6176 2.00000 19 -20.5077 2.00000 20 -20.1958 2.00000 21 -20.1351 2.00000 22 -20.0716 2.00000 23 -16.6346 2.00000 24 -11.8377 2.00000 25 -11.2457 2.00000 26 -11.0927 2.00000 27 -10.7826 2.00000 28 -10.7557 2.00000 29 -10.6348 2.00000 30 -10.3681 2.00000 31 -10.3142 2.00000 32 -10.1883 2.00000 33 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2.00000 86 -5.8692 2.00000 87 -5.8307 2.00000 88 -5.7573 2.00000 89 -5.6885 2.00000 90 -5.6135 2.00000 91 -5.4484 2.00000 92 -5.3339 2.00000 93 -5.3078 2.00000 94 -5.1792 2.00000 95 -5.1737 2.00000 96 -5.1146 2.00000 97 -5.0560 2.00000 98 -5.0281 2.00000 99 -4.9136 2.00000 100 -4.7937 2.00000 101 -4.7507 2.00000 102 -4.6901 2.00000 103 -4.5979 2.00000 104 -4.5425 2.00000 105 -4.4637 2.00000 106 -4.4587 2.00000 107 -4.4249 2.00000 108 -4.3476 2.00000 109 -4.2895 2.00000 110 -4.2260 2.00000 111 -4.1826 2.00000 112 -4.1598 2.00000 113 -4.1380 2.00000 114 -4.1145 2.00000 115 -4.1031 2.00000 116 -4.0450 2.00000 117 -4.0147 2.00000 118 -3.9835 2.00000 119 -3.9328 2.00000 120 -3.8531 2.00000 121 -3.8348 2.00000 122 -3.6897 2.00000 123 -3.6073 2.00000 124 -3.5600 2.00000 125 -3.5446 2.00000 126 -3.3486 2.00000 127 -3.2893 2.00000 128 -3.2511 2.00000 129 -3.2426 2.00000 130 -3.2093 2.00000 131 -3.1963 2.00000 132 -3.1678 2.00000 133 -3.0822 2.00000 134 -3.0406 2.00000 135 -3.0029 2.00000 136 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-.134E+02 0.304E-03 -.903E-03 0.262E-03 0.607E+02 -.833E+03 -.876E+02 -.652E+02 0.880E+03 0.991E+02 0.453E+01 -.480E+02 -.117E+02 0.850E-04 -.370E-03 -.645E-04 -.226E+03 -.900E+03 0.285E+03 0.252E+03 0.927E+03 -.314E+03 -.254E+02 -.265E+02 0.286E+02 0.756E-04 -.802E-03 -.157E-03 ----------------------------------------------------------------------------------------------- -.631E+02 0.353E+02 0.238E+02 -.199E-12 0.000E+00 0.227E-12 0.631E+02 -.353E+02 -.238E+02 0.412E-03 -.472E-02 0.653E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50284 7.78348 0.68787 0.005053 0.009172 -0.010792 6.50745 9.75437 4.81070 0.013877 0.003632 0.042461 0.75531 7.77905 2.08451 0.002315 0.020095 0.020138 0.75600 9.70847 3.44912 0.005708 0.013397 -0.036428 6.55703 13.69739 4.72605 0.012519 -0.008222 0.049037 0.79115 13.61163 3.33603 -0.041548 -0.015089 -0.059110 6.50423 11.61628 0.71442 0.020847 0.045484 -0.074541 6.47629 5.81222 4.78964 -0.000857 -0.000288 0.012931 0.76278 11.61207 2.07612 -0.013665 0.005231 0.039946 0.72766 5.79289 3.40411 0.000043 0.000996 -0.011687 2.50361 16.61489 5.63694 -0.129797 -0.273567 -0.453866 6.50611 7.79561 6.12515 0.000430 0.011742 -0.019596 6.50757 9.72159 10.17041 0.003594 0.010201 0.031354 0.75751 7.81065 7.51488 0.007117 0.034589 0.017274 0.76369 9.79225 8.81615 0.003414 0.041539 -0.065030 6.50933 13.61510 10.27058 -0.039804 0.063991 0.021574 0.77339 13.71336 8.93675 0.151965 0.397534 -0.149923 6.51695 11.75075 6.10008 0.005429 -0.025043 0.016135 6.47618 5.79227 10.21376 -0.003840 0.000317 0.013369 0.75916 11.79479 7.50069 0.003917 -0.086790 -0.013178 0.72961 5.81533 8.83385 -0.000437 0.003143 -0.011464 2.67228 7.78353 0.68849 -0.001917 0.013410 -0.013607 2.67536 9.75328 4.80432 -0.016299 0.029170 0.057274 4.58767 7.78492 2.08522 0.001399 0.007230 0.014275 4.59517 9.71016 3.45376 -0.007683 0.038825 -0.041139 2.71617 13.64269 4.67984 -0.044033 -0.177922 -0.059122 4.64778 13.64364 3.35542 0.041176 -0.044252 -0.088506 2.69085 11.61252 0.73295 -0.002554 -0.027131 -0.011773 2.64394 5.80713 4.78759 -0.000497 0.007413 0.015028 4.60374 11.62980 2.10354 0.026133 0.002352 -0.006937 4.56045 5.79917 3.40462 -0.002073 -0.007747 -0.005097 2.67078 7.79188 6.12307 0.004291 0.033614 -0.033125 2.68092 9.72581 10.17696 -0.007425 -0.005645 0.025205 4.58819 7.80283 7.50883 -0.002236 0.020497 0.019668 4.59316 9.77809 8.81100 -0.004632 0.006343 -0.037989 2.66491 13.59100 10.30204 0.149488 -0.021469 0.084793 4.56762 13.67129 8.93054 0.031306 -0.116958 0.066226 2.67912 11.74595 6.11227 -0.014331 -0.083531 0.011939 2.64489 5.79201 10.21527 0.000193 0.000490 0.012013 4.60123 11.76564 7.48980 -0.019247 -0.020380 0.013378 4.55999 5.81067 8.83275 -0.001201 0.004784 -0.017407 4.65458 16.70165 7.99225 0.113419 -0.166270 0.208737 2.72108 15.02480 5.63070 -0.162492 0.153719 0.124315 0.85634 14.94337 2.29502 -0.022461 -0.003235 0.036155 2.56034 4.50468 5.86214 0.013322 0.013964 -0.005952 0.64226 4.48121 2.34094 0.013252 0.006566 0.006255 2.78515 14.91932 0.50152 -0.034815 -0.009827 -0.010406 1.05471 15.22901 8.23638 -0.349702 -0.298929 0.011906 2.55902 4.48346 0.44464 0.013858 0.006260 -0.003622 0.64485 4.52726 7.74273 0.015199 0.004044 0.007685 6.53693 15.03909 5.73481 0.101164 0.106325 -0.038919 4.70325 14.95981 2.29961 -0.024344 0.001108 0.024408 6.39053 4.51159 5.86600 0.013932 0.006215 -0.006465 4.47634 4.48809 2.34057 0.012429 0.005760 0.005871 6.60341 14.94059 0.47894 -0.040152 0.025845 -0.000331 4.52773 15.09688 8.04501 -0.039942 0.279306 -0.190646 6.39144 4.48441 0.44368 0.011741 0.003780 -0.004343 4.47518 4.51959 7.74515 0.014794 0.005488 0.007402 0.09407 15.02628 1.63473 0.008501 -0.017274 0.023399 7.15143 4.43198 6.51880 -0.006617 0.008441 -0.004395 1.40140 4.39611 1.68851 -0.006637 0.008479 0.004023 2.01493 15.02984 1.14454 0.011485 0.015984 0.013751 0.30725 15.75265 7.87611 0.128611 -0.219109 0.197658 7.15012 4.39902 1.09680 -0.006468 0.008345 -0.004449 1.40722 4.44086 7.09243 -0.006345 0.007848 0.004369 7.22973 15.72733 5.64693 -0.199211 -0.149885 -0.074627 3.93440 15.03423 1.64329 0.010706 -0.019051 0.029076 3.32036 4.42300 6.51535 -0.005439 0.012956 -0.004849 5.23485 4.40197 1.68749 -0.006321 0.010219 0.005160 5.84164 15.03870 1.13758 0.013293 -0.012150 -0.013802 3.31809 4.39952 1.09731 -0.006331 0.008525 -0.002776 5.23701 4.43687 7.09358 -0.006372 0.007912 0.005071 3.30125 19.04939 7.11468 -0.342702 1.370291 0.541975 3.69342 17.40769 6.65538 -0.322986 -0.503636 0.751183 6.16975 17.16934 7.79571 -0.142910 -0.008183 -0.111243 2.62354 17.18262 4.15560 0.013380 0.122117 0.193867 4.19778 17.27209 9.41033 -0.119994 0.146693 -0.388950 0.99852 16.96620 6.10008 0.272338 0.053419 -0.044402 3.21004 20.00230 7.34899 0.048167 -1.118660 -0.230696 4.49207 18.17728 5.75438 0.886510 0.215444 -0.425095 ----------------------------------------------------------------------------------- total drift: 0.025607 -0.014424 0.000723 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5548600229 eV energy without entropy= -445.5580402209 energy(sigma->0) = -445.55592009 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.927 0.057 1.707 2 0.722 0.930 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.718 5 0.705 0.922 0.154 1.781 6 0.707 0.929 0.149 1.786 7 0.724 0.940 0.060 1.723 8 0.706 0.915 0.147 1.768 9 0.723 0.942 0.060 1.726 10 0.706 0.917 0.147 1.770 11 0.629 0.951 0.481 2.061 12 0.724 0.929 0.058 1.710 13 0.722 0.934 0.062 1.718 14 0.724 0.925 0.057 1.707 15 0.722 0.921 0.060 1.703 16 0.709 0.925 0.148 1.782 17 0.706 0.917 0.149 1.772 18 0.723 0.926 0.057 1.706 19 0.706 0.917 0.148 1.771 20 0.724 0.919 0.055 1.698 21 0.706 0.915 0.147 1.769 22 0.723 0.927 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.723 0.927 0.057 1.708 25 0.722 0.935 0.063 1.719 26 0.708 0.917 0.154 1.778 27 0.708 0.928 0.150 1.787 28 0.723 0.947 0.061 1.731 29 0.706 0.915 0.147 1.768 30 0.723 0.941 0.059 1.724 31 0.706 0.916 0.147 1.770 32 0.724 0.928 0.057 1.709 33 0.722 0.933 0.062 1.717 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.707 36 0.708 0.935 0.150 1.794 37 0.706 0.909 0.152 1.767 38 0.722 0.925 0.057 1.704 39 0.706 0.917 0.148 1.771 40 0.722 0.922 0.056 1.701 41 0.706 0.915 0.147 1.768 42 0.623 0.938 0.474 2.036 43 1.238 2.972 0.006 4.216 44 1.247 2.932 0.009 4.188 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.934 0.009 4.190 48 1.248 2.923 0.010 4.180 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.187 51 1.245 2.934 0.010 4.189 52 1.247 2.932 0.009 4.189 53 1.247 2.931 0.009 4.187 54 1.247 2.931 0.009 4.187 55 1.247 2.932 0.009 4.189 56 1.235 2.971 0.005 4.212 57 1.247 2.931 0.009 4.187 58 1.247 2.931 0.009 4.187 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 0.138 0.006 0.000 0.144 63 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.148 0.006 0.000 0.155 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 0.006 0.000 0.139 74 0.981 2.076 0.021 3.079 75 1.474 3.750 0.006 5.230 76 1.475 3.747 0.006 5.228 77 1.476 3.744 0.006 5.225 78 1.473 3.751 0.005 5.230 79 1.472 3.733 0.007 5.212 80 1.494 3.644 0.011 5.149 -------------------------------------------------- tot 61.77 110.42 4.96 177.16 total amount of memory used by VASP MPI-rank0 810231. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9216. 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): 714.600 User time (sec): 712.748 System time (sec): 1.852 Elapsed time (sec): 714.667 Maximum memory used (kb): 1570268. Average memory used (kb): N/A Minor page faults: 164035 Major page faults: 0 Voluntary context switches: 7726