vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 15:36:44 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 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37 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 2.34 2 2.35 23 2.35 3 2.36 5 0.857 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38 6 0.103 0.538 0.307- 44 1.69 5 2.35 26 2.35 9 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 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 0.320 0.657 0.522- 76 1.57 43 1.60 78 1.61 74 1.75 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.36 14 2.37 20 2.39 16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36 17 0.100 0.542 0.825- 48 1.68 16 2.34 36 2.35 20 2.40 18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.692- 18 2.37 38 2.37 15 2.39 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 0.308 0.063- 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 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.540 0.432- 43 1.66 27 2.34 6 2.35 38 2.39 27 0.607 0.539 0.310- 52 1.68 26 2.34 5 2.35 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.35 30 2.36 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.460 0.195- 25 2.34 7 2.35 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 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 0.940- 28 2.34 35 2.36 15 2.36 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.69 28 2.34 17 2.35 37 2.35 37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38 38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.659 0.741- 77 1.59 75 1.59 56 1.60 74 1.79 43 0.357 0.595 0.517- 11 1.60 26 1.66 44 0.112 0.590 0.211- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.046- 62 1.01 36 1.69 48 0.135 0.603 0.771- 63 0.97 17 1.68 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 0.858 0.593 0.533- 66 0.97 5 1.68 52 0.614 0.591 0.213- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.596 0.744- 42 1.60 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.105- 47 1.01 63 0.059 0.623 0.717- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.945 0.621 0.524- 51 0.97 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.435 0.752 0.654- 79 0.95 74 0.470 0.687 0.622- 80 1.53 11 1.75 42 1.79 75 0.798 0.679 0.719- 42 1.59 76 0.313 0.677 0.384- 11 1.57 77 0.546 0.681 0.872- 42 1.59 78 0.127 0.669 0.572- 11 1.61 79 0.432 0.789 0.665- 73 0.95 80 0.585 0.705 0.516- 74 1.53 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) 0.848961280 0.307566790 0.063017080 0.849473680 0.385198780 0.444173430 0.098897100 0.307302040 0.192440620 0.098844290 0.383453020 0.317848340 0.856700360 0.541121960 0.436527710 0.103240580 0.537573670 0.307294340 0.848208200 0.458844470 0.066294390 0.845326790 0.229679640 0.442005190 0.099496320 0.458564490 0.191620400 0.095144810 0.228926210 0.313994270 0.320062340 0.656629000 0.521632860 0.849381280 0.307921440 0.565059910 0.849330970 0.384233620 0.938919950 0.099131740 0.308750190 0.693901880 0.099918070 0.387060750 0.813331870 0.850199170 0.537285450 0.948533510 0.100330790 0.541894460 0.824887000 0.850836300 0.464060940 0.561970830 0.845364630 0.228919700 0.942468290 0.099713840 0.465962820 0.691698650 0.095486600 0.229940360 0.815058700 0.349058030 0.307550420 0.063130960 0.349487970 0.385076220 0.443426790 0.599067830 0.307687080 0.192475250 0.600053480 0.383610030 0.318468170 0.354417700 0.539850330 0.432217500 0.606784390 0.539470240 0.310351130 0.352075010 0.458847780 0.067971230 0.345172140 0.229441320 0.441829480 0.601350270 0.459675680 0.195490060 0.595315700 0.229278430 0.314037890 0.348747630 0.307737280 0.564876860 0.350251960 0.384377300 0.939583720 0.598995810 0.308286040 0.693263700 0.599673620 0.386352560 0.812526370 0.348581600 0.536692390 0.950841500 0.597676550 0.539387560 0.824824550 0.350303520 0.463957640 0.563112300 0.345416680 0.228907030 0.942637730 0.601054950 0.464650930 0.691381870 0.595314920 0.229621760 0.814920590 0.603780490 0.658991600 0.741046940 0.357046020 0.594579530 0.516864110 0.111810230 0.589949470 0.210956020 0.334395540 0.177964130 0.540716200 0.084062260 0.177127690 0.216005160 0.364265550 0.589147320 0.046401460 0.135348450 0.603021520 0.770671930 0.334208930 0.177260440 0.041027750 0.084408190 0.179166580 0.714244080 0.858349510 0.593097320 0.532716440 0.613777840 0.591130810 0.212503050 0.834169620 0.178275200 0.541078630 0.584450300 0.177515240 0.215937090 0.861978950 0.589873140 0.043886150 0.594213110 0.595951550 0.743901630 0.834339940 0.177291240 0.040895620 0.584265820 0.178680120 0.714562690 0.012454770 0.593477320 0.150084390 0.933352170 0.175149830 0.601315290 0.183051200 0.173743500 0.155834620 0.263345400 0.593565950 0.105442350 0.058648370 0.622648800 0.716918400 0.933271330 0.173874880 0.101121310 0.183875440 0.175639230 0.654361040 0.944734100 0.620990010 0.523672710 0.513931870 0.594001650 0.151499840 0.433459000 0.174713920 0.600978680 0.683379520 0.174069130 0.155731730 0.762901070 0.593907550 0.104568140 0.433210550 0.173940640 0.101213710 0.683589960 0.175386310 0.654470090 0.435093970 0.751878000 0.653716230 0.469773120 0.686558900 0.621911910 0.797502830 0.679070980 0.719422800 0.312876630 0.677027200 0.384461980 0.545904880 0.681200080 0.871579290 0.127093970 0.668781940 0.571901310 0.432037020 0.789155040 0.664871110 0.584835900 0.705282670 0.515712610 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) 0.84896128 0.30756679 0.06301708 0.84947368 0.38519878 0.44417343 0.09889710 0.30730204 0.19244062 0.09884429 0.38345302 0.31784834 0.85670036 0.54112196 0.43652771 0.10324058 0.53757367 0.30729434 0.84820820 0.45884447 0.06629439 0.84532679 0.22967964 0.44200519 0.09949632 0.45856449 0.19162040 0.09514481 0.22892621 0.31399427 0.32006234 0.65662900 0.52163286 0.84938128 0.30792144 0.56505991 0.84933097 0.38423362 0.93891995 0.09913174 0.30875019 0.69390188 0.09991807 0.38706075 0.81333187 0.85019917 0.53728545 0.94853351 0.10033079 0.54189446 0.82488700 0.85083630 0.46406094 0.56197083 0.84536463 0.22891970 0.94246829 0.09971384 0.46596282 0.69169865 0.09548660 0.22994036 0.81505870 0.34905803 0.30755042 0.06313096 0.34948797 0.38507622 0.44342679 0.59906783 0.30768708 0.19247525 0.60005348 0.38361003 0.31846817 0.35441770 0.53985033 0.43221750 0.60678439 0.53947024 0.31035113 0.35207501 0.45884778 0.06797123 0.34517214 0.22944132 0.44182948 0.60135027 0.45967568 0.19549006 0.59531570 0.22927843 0.31403789 0.34874763 0.30773728 0.56487686 0.35025196 0.38437730 0.93958372 0.59899581 0.30828604 0.69326370 0.59967362 0.38635256 0.81252637 0.34858160 0.53669239 0.95084150 0.59767655 0.53938756 0.82482455 0.35030352 0.46395764 0.56311230 0.34541668 0.22890703 0.94263773 0.60105495 0.46465093 0.69138187 0.59531492 0.22962176 0.81492059 0.60378049 0.65899160 0.74104694 0.35704602 0.59457953 0.51686411 0.11181023 0.58994947 0.21095602 0.33439554 0.17796413 0.54071620 0.08406226 0.17712769 0.21600516 0.36426555 0.58914732 0.04640146 0.13534845 0.60302152 0.77067193 0.33420893 0.17726044 0.04102775 0.08440819 0.17916658 0.71424408 0.85834951 0.59309732 0.53271644 0.61377784 0.59113081 0.21250305 0.83416962 0.17827520 0.54107863 0.58445030 0.17751524 0.21593709 0.86197895 0.58987314 0.04388615 0.59421311 0.59595155 0.74390163 0.83433994 0.17729124 0.04089562 0.58426582 0.17868012 0.71456269 0.01245477 0.59347732 0.15008439 0.93335217 0.17514983 0.60131529 0.18305120 0.17374350 0.15583462 0.26334540 0.59356595 0.10544235 0.05864837 0.62264880 0.71691840 0.93327133 0.17387488 0.10112131 0.18387544 0.17563923 0.65436104 0.94473410 0.62099001 0.52367271 0.51393187 0.59400165 0.15149984 0.43345900 0.17471392 0.60097868 0.68337952 0.17406913 0.15573173 0.76290107 0.59390755 0.10456814 0.43321055 0.17394064 0.10121371 0.68358996 0.17538631 0.65447009 0.43509397 0.75187800 0.65371623 0.46977312 0.68655890 0.62191191 0.79750283 0.67907098 0.71942280 0.31287663 0.67702720 0.38446198 0.54590488 0.68120008 0.87157929 0.12709397 0.66878194 0.57190131 0.43203702 0.78915504 0.66487111 0.58483590 0.70528267 0.51571261 position of ions in cartesian coordinates (Angst): 6.50567518 7.78949804 0.68293248 6.50960176 9.75562134 4.81362295 0.75785837 7.78279293 2.08552903 0.75745368 9.71140788 3.44460510 6.56498053 13.70456298 4.73076429 0.79114289 13.61469828 3.33022866 6.49990426 11.62078682 0.71844954 6.47782372 5.81691250 4.79012517 0.76245025 11.61369599 2.07664010 0.72910419 5.79783098 3.40283754 2.45266972 16.62991738 5.65307093 6.50889369 7.79847997 6.12370116 6.50850816 9.73117751 10.17531962 0.75965644 7.81946906 7.51999509 0.76568216 9.80277797 8.81428894 6.51516126 13.60739876 10.27950427 0.76884488 13.72412747 8.93951489 6.52004365 11.75290018 6.09022400 6.47811370 5.79766611 10.21377390 0.76411713 11.80106757 7.49611811 0.73172336 5.82351555 8.83300305 2.67486659 7.78908345 0.68416663 2.67816126 9.75251736 4.80553141 4.59071669 7.79254453 2.08590433 4.59826982 9.71538434 3.45132236 2.71593828 13.67235743 4.68405342 4.64984946 13.66273119 3.36335589 2.69798601 11.62087065 0.73662189 2.64508863 5.81087676 4.78822095 4.60820725 11.64183821 2.11857661 4.56196374 5.80675137 3.40331026 2.67248796 7.79381590 6.12171740 2.68401579 9.73481638 10.18251307 4.59016479 7.80771391 7.51307897 4.59535892 9.78484221 8.80555953 2.67121566 13.59237881 10.30451655 4.58005517 13.66063722 8.93883810 2.68441090 11.75028398 6.10259440 2.64696256 5.79734522 10.21561017 4.60594419 11.76784238 7.49268508 4.56195776 5.81544662 8.83150631 4.62683027 16.68975306 8.03091836 2.73607936 15.05844009 5.60139074 0.85681297 14.94117827 2.28618524 2.56250646 4.50715515 5.85988205 0.64417750 4.48597130 2.34090408 2.79140334 14.92086286 0.50286469 1.03718871 15.27224362 8.35197208 2.56107645 4.48933336 0.44462839 0.64682840 4.53760864 7.74044880 6.57761813 15.02090135 5.77318657 4.70344097 14.97109712 2.30295080 6.39232522 4.51503337 5.86380979 4.47870109 4.49578647 2.34016639 6.60543089 14.93924512 0.47560562 4.55351448 15.09318815 8.06185538 6.39363039 4.49011340 0.44319647 4.47728741 4.52528846 7.74390166 0.09544215 15.03052530 1.62650356 7.15237101 4.43587962 6.51661014 1.40273965 4.40026263 1.68882029 2.01804213 15.03276996 1.14270616 0.44942832 15.76932804 7.76943110 7.15175153 4.40358999 1.09587793 1.40905588 4.44827427 7.09148072 7.23959188 15.72731719 5.67517731 3.93831131 15.04380459 1.64184316 3.32163966 4.42483968 6.51296221 5.23680560 4.40850960 1.68770525 5.84618719 15.04142139 1.13323212 3.31973577 4.40525544 1.09687929 5.23841822 4.44186876 7.09266253 3.33416860 19.04221260 7.08449275 3.59991840 17.38792801 6.73982107 6.11134394 17.19828745 7.79657193 2.39760490 17.14652627 4.16651444 4.18332369 17.25220947 9.44553138 0.97393380 16.93770517 6.19784319 3.31074289 19.98629837 7.20538109 4.48165599 17.86212996 5.58891164 -------------------------------------------------------------------------------------------------------- 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 2364 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2096649E+04 (-0.1161305E+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 = 23435.48753201 -Hartree energ DENC = -37608.83786036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46091590 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01629912 eigenvalues EBANDS = -540.53284835 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.64879296 eV energy without entropy = 2096.66509208 energy(sigma->0) = 2096.65422600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2237295E+04 (-0.2151658E+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 = 23435.48753201 -Hartree energ DENC = -37608.83786036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46091590 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00341065 eigenvalues EBANDS = -2777.84746733 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.64611624 eV energy without entropy = -140.64952689 energy(sigma->0) = -140.64725313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3216342E+03 (-0.3184516E+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 = 23435.48753201 -Hartree energ DENC = -37608.83786036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46091590 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00321500 eigenvalues EBANDS = -3099.48145970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.28030428 eV energy without entropy = -462.28351927 energy(sigma->0) = -462.28137594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1247462E+02 (-0.1241071E+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 = 23435.48753201 -Hartree energ DENC = -37608.83786036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46091590 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00342473 eigenvalues EBANDS = -3111.95628699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.75492183 eV energy without entropy = -474.75834656 energy(sigma->0) = -474.75606341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.4363469E+00 (-0.4359897E+00) number of electron 325.9999846 magnetization augmentation part 11.8294610 magnetization Broyden mixing: rms(total) = 0.42255E+01 rms(broyden)= 0.42213E+01 rms(prec ) = 0.43794E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -37608.83786036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46091590 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00343340 eigenvalues EBANDS = -3112.39264258 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.19126875 eV energy without entropy = -475.19470215 energy(sigma->0) = -475.19241322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2941248E+02 (-0.1255786E+02) number of electron 325.9999854 magnetization augmentation part 9.5063810 magnetization Broyden mixing: rms(total) = 0.24852E+01 rms(broyden)= 0.24843E+01 rms(prec ) = 0.25120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 1.0748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38002.04018702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.31079735 PAW double counting = 19918.01792442 -19248.56295372 entropy T*S EENTRO = 0.00378434 eigenvalues EBANDS = -2708.87756225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77879068 eV energy without entropy = -445.78257502 energy(sigma->0) = -445.78005213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1542715E+00 (-0.1603209E+01) number of electron 325.9999854 magnetization augmentation part 8.9358514 magnetization Broyden mixing: rms(total) = 0.10491E+01 rms(broyden)= 0.10489E+01 rms(prec ) = 0.10742E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 1.1982 1.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38071.92333628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.24434164 PAW double counting = 28332.75399014 -27663.40015634 entropy T*S EENTRO = 0.00326416 eigenvalues EBANDS = -2644.98057168 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93306215 eV energy without entropy = -445.93632631 energy(sigma->0) = -445.93415021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.5061004E+00 (-0.1866097E+00) number of electron 325.9999854 magnetization augmentation part 9.1619771 magnetization Broyden mixing: rms(total) = 0.44934E+00 rms(broyden)= 0.44929E+00 rms(prec ) = 0.46286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 1.0410 1.0410 2.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38086.52565201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.11019239 PAW double counting = 31647.75336150 -30978.13095856 entropy T*S EENTRO = 0.00314449 eigenvalues EBANDS = -2632.00645575 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42696173 eV energy without entropy = -445.43010622 energy(sigma->0) = -445.42800989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.5305742E-01 (-0.5323663E-01) number of electron 325.9999854 magnetization augmentation part 9.2215658 magnetization Broyden mixing: rms(total) = 0.85664E-01 rms(broyden)= 0.85618E-01 rms(prec ) = 0.90985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4262 2.4918 1.0906 1.0906 1.0319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38134.76322929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28848594 PAW double counting = 34718.10503942 -34048.70236911 entropy T*S EENTRO = 0.00346146 eigenvalues EBANDS = -2587.67469894 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37390431 eV energy without entropy = -445.37736577 energy(sigma->0) = -445.37505813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.7674620E-02 (-0.1283101E-01) number of electron 325.9999854 magnetization augmentation part 9.1797511 magnetization Broyden mixing: rms(total) = 0.50574E-01 rms(broyden)= 0.50536E-01 rms(prec ) = 0.54177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 2.4259 1.6674 0.9792 1.0676 1.0676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38145.71313575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01676257 PAW double counting = 35076.27922942 -34406.84307770 entropy T*S EENTRO = 0.00464334 eigenvalues EBANDS = -2577.49540704 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38157893 eV energy without entropy = -445.38622228 energy(sigma->0) = -445.38312671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4692826E-02 (-0.2310494E-02) number of electron 325.9999854 magnetization augmentation part 9.1902681 magnetization Broyden mixing: rms(total) = 0.21672E-01 rms(broyden)= 0.21653E-01 rms(prec ) = 0.24952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 2.5272 1.8750 1.0210 1.0210 1.0334 1.0334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38145.64537868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92906502 PAW double counting = 34957.94991590 -34288.39946449 entropy T*S EENTRO = 0.00520830 eigenvalues EBANDS = -2577.59502402 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38627176 eV energy without entropy = -445.39148006 energy(sigma->0) = -445.38800786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2178986E-02 (-0.5058688E-03) number of electron 325.9999854 magnetization augmentation part 9.1934315 magnetization Broyden mixing: rms(total) = 0.12191E-01 rms(broyden)= 0.12186E-01 rms(prec ) = 0.15256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4986 2.7643 2.4753 0.9657 1.1067 1.1067 1.0358 1.0358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38148.42450803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08057510 PAW double counting = 34951.19002615 -34281.63916826 entropy T*S EENTRO = 0.00588652 eigenvalues EBANDS = -2574.97066844 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38845074 eV energy without entropy = -445.39433726 energy(sigma->0) = -445.39041292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5714762E-02 (-0.3696431E-03) number of electron 325.9999854 magnetization augmentation part 9.1893846 magnetization Broyden mixing: rms(total) = 0.71007E-02 rms(broyden)= 0.70914E-02 rms(prec ) = 0.91750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 2.6713 2.3745 1.0262 1.0262 1.0550 1.0550 0.9750 0.9750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38150.77101787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17702430 PAW double counting = 34919.13160788 -34249.57127529 entropy T*S EENTRO = 0.01275174 eigenvalues EBANDS = -2572.73123296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38273598 eV energy without entropy = -445.39548772 energy(sigma->0) = -445.38698656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.9219386E-02 (-0.8032516E-04) number of electron 325.9999854 magnetization augmentation part 9.1919041 magnetization Broyden mixing: rms(total) = 0.53970E-02 rms(broyden)= 0.53882E-02 rms(prec ) = 0.76289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 2.7603 2.3133 1.2708 1.0930 1.0930 0.9981 0.9559 0.9559 0.5959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38150.75864237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17361832 PAW double counting = 34915.01701924 -34245.45836669 entropy T*S EENTRO = 0.00697543 eigenvalues EBANDS = -2572.74196553 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39195537 eV energy without entropy = -445.39893080 energy(sigma->0) = -445.39428051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.7469883E-02 (-0.2798506E-04) number of electron 325.9999854 magnetization augmentation part 9.1929359 magnetization Broyden mixing: rms(total) = 0.37001E-02 rms(broyden)= 0.36927E-02 rms(prec ) = 0.57792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 2.9137 2.2035 2.2035 1.0295 1.0295 1.1135 1.1135 0.9624 0.7154 0.5593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38151.15738589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18814487 PAW double counting = 34913.41784286 -34243.86342908 entropy T*S EENTRO = 0.01278544 eigenvalues EBANDS = -2572.35184992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38448549 eV energy without entropy = -445.39727093 energy(sigma->0) = -445.38874730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1091535E-01 (-0.4540363E-04) number of electron 325.9999854 magnetization augmentation part 9.1918189 magnetization Broyden mixing: rms(total) = 0.39776E-02 rms(broyden)= 0.39677E-02 rms(prec ) = 0.48906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 3.3807 2.3821 2.3821 0.9597 0.9597 1.0405 1.0405 1.1135 0.8099 0.7925 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38151.90591193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21358370 PAW double counting = 34904.25870201 -34234.71373653 entropy T*S EENTRO = 0.00741346 eigenvalues EBANDS = -2571.62485776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39540083 eV energy without entropy = -445.40281429 energy(sigma->0) = -445.39787199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.7347164E-02 (-0.2038002E-04) number of electron 325.9999854 magnetization augmentation part 9.1933880 magnetization Broyden mixing: rms(total) = 0.33557E-02 rms(broyden)= 0.33474E-02 rms(prec ) = 0.40321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 3.6994 2.4280 2.4280 0.9890 0.9890 1.0350 1.0350 1.1014 0.9476 0.9476 0.7313 0.3894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38152.06489467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21356920 PAW double counting = 34903.03878120 -34233.49172393 entropy T*S EENTRO = 0.01281913 eigenvalues EBANDS = -2571.46601083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38805367 eV energy without entropy = -445.40087280 energy(sigma->0) = -445.39232671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.9081843E-02 (-0.1512158E-04) number of electron 325.9999854 magnetization augmentation part 9.1930479 magnetization Broyden mixing: rms(total) = 0.24658E-02 rms(broyden)= 0.24519E-02 rms(prec ) = 0.29074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 4.0588 2.5685 2.5685 1.1358 1.1358 1.0705 1.0705 1.0553 1.0553 0.9875 0.7267 0.7267 0.3628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38152.12061302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21660158 PAW double counting = 34907.42273431 -34237.87480528 entropy T*S EENTRO = 0.00779065 eigenvalues EBANDS = -2571.41824996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39713551 eV energy without entropy = -445.40492616 energy(sigma->0) = -445.39973240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.7788551E-02 (-0.1598923E-04) number of electron 325.9999854 magnetization augmentation part 9.1936959 magnetization Broyden mixing: rms(total) = 0.28679E-02 rms(broyden)= 0.28550E-02 rms(prec ) = 0.32706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 4.8637 2.7264 2.3579 1.4602 1.0044 1.0044 1.0100 1.0100 1.1530 1.0450 1.0450 0.7084 0.7084 0.3563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38152.06364171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21445485 PAW double counting = 34914.10811050 -34244.56058882 entropy T*S EENTRO = 0.01283059 eigenvalues EBANDS = -2571.46991858 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38934696 eV energy without entropy = -445.40217755 energy(sigma->0) = -445.39362382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.8673888E-02 (-0.3285740E-05) number of electron 325.9999854 magnetization augmentation part 9.1927182 magnetization Broyden mixing: rms(total) = 0.20413E-02 rms(broyden)= 0.20242E-02 rms(prec ) = 0.22522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 5.3821 2.7941 2.4014 1.9152 1.0371 1.0371 0.9817 0.9817 1.0177 1.0177 0.9877 0.8957 0.6699 0.6699 0.3500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38152.00044862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21244836 PAW double counting = 34913.85860878 -34244.31080261 entropy T*S EENTRO = 0.00784443 eigenvalues EBANDS = -2571.53507741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39802085 eV energy without entropy = -445.40586528 energy(sigma->0) = -445.40063566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.1143301E-03 (-0.3059485E-05) number of electron 325.9999854 magnetization augmentation part 9.1927216 magnetization Broyden mixing: rms(total) = 0.15569E-02 rms(broyden)= 0.15548E-02 rms(prec ) = 0.17843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 6.0884 2.9479 2.4029 1.8634 1.0752 1.0752 1.0845 1.0845 1.1814 1.0959 1.0959 0.9201 0.9201 0.6976 0.6976 0.3528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38151.92361140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21015280 PAW double counting = 34915.02951663 -34245.48048582 entropy T*S EENTRO = 0.00811528 eigenvalues EBANDS = -2571.61122889 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39813518 eV energy without entropy = -445.40625046 energy(sigma->0) = -445.40084027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) : 0.8336609E-02 (-0.2342092E-05) number of electron 325.9999854 magnetization augmentation part 9.1939715 magnetization Broyden mixing: rms(total) = 0.26248E-02 rms(broyden)= 0.26074E-02 rms(prec ) = 0.30067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4966 6.3624 2.9478 2.4452 1.8059 1.1071 1.1071 1.4204 1.0461 1.0461 1.0916 1.0916 0.8490 0.8204 0.8204 0.5637 0.5637 0.3543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38151.85848537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20928394 PAW double counting = 34914.92837999 -34245.37847695 entropy T*S EENTRO = 0.01285663 eigenvalues EBANDS = -2571.67276303 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38979857 eV energy without entropy = -445.40265520 energy(sigma->0) = -445.39408411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2132294E-04 (-0.5514576E-06) number of electron 325.9999854 magnetization augmentation part 9.1940302 magnetization Broyden mixing: rms(total) = 0.26021E-02 rms(broyden)= 0.26014E-02 rms(prec ) = 0.29944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5476 6.7087 3.0506 2.4985 1.8074 1.8074 1.1766 1.1766 0.8859 0.8859 1.0489 1.0489 1.1006 1.1006 0.9050 0.9050 0.6982 0.6982 0.3532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38151.83606989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20969397 PAW double counting = 34915.18648627 -34245.63695441 entropy T*S EENTRO = 0.01284296 eigenvalues EBANDS = -2571.69522500 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38981989 eV energy without entropy = -445.40266285 energy(sigma->0) = -445.39410088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1320 total energy-change (2. order) :-0.8465693E-02 (-0.8701190E-06) number of electron 325.9999854 magnetization augmentation part 9.1926828 magnetization Broyden mixing: rms(total) = 0.13460E-02 rms(broyden)= 0.13101E-02 rms(prec ) = 0.15058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5507 7.1794 3.0026 2.7795 2.2061 1.9222 1.0892 1.0892 0.8499 0.8499 0.9801 0.9801 1.0038 1.0038 1.0434 0.9371 0.7775 0.7078 0.7078 0.3531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38151.78248980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21020620 PAW double counting = 34915.54443119 -34245.99600258 entropy T*S EENTRO = 0.00807546 eigenvalues EBANDS = -2571.75191228 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39828559 eV energy without entropy = -445.40636105 energy(sigma->0) = -445.40097741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2030966E-04 (-0.3931223E-06) number of electron 325.9999854 magnetization augmentation part 9.1926028 magnetization Broyden mixing: rms(total) = 0.13895E-02 rms(broyden)= 0.13880E-02 rms(prec ) = 0.15858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5502 7.2386 2.9685 2.9685 2.5055 1.4158 1.4158 1.0945 1.0945 0.8108 0.8108 1.0678 1.0678 1.1076 1.1076 0.9321 0.8285 0.8285 0.6934 0.6934 0.3532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38151.74494831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20989642 PAW double counting = 34914.99889047 -34245.45032499 entropy T*S EENTRO = 0.00816024 eigenvalues EBANDS = -2571.78938595 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39830590 eV energy without entropy = -445.40646614 energy(sigma->0) = -445.40102598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1033959E-04 (-0.1911837E-06) number of electron 325.9999854 magnetization augmentation part 9.1926546 magnetization Broyden mixing: rms(total) = 0.13489E-02 rms(broyden)= 0.13488E-02 rms(prec ) = 0.15527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5377 7.3666 3.2021 2.8737 2.4652 1.7595 1.1085 1.1085 0.8696 0.8696 1.3671 1.0646 1.0646 1.0686 1.0686 0.9033 0.9033 0.6877 0.6877 0.8163 0.6841 0.3531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38151.71034287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20899156 PAW double counting = 34914.23340557 -34244.68456572 entropy T*S EENTRO = 0.00821841 eigenvalues EBANDS = -2571.82342940 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39831624 eV energy without entropy = -445.40653464 energy(sigma->0) = -445.40105571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.7205115E-05 (-0.1321056E-06) number of electron 325.9999854 magnetization augmentation part 9.1926546 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23435.48753201 -Hartree energ DENC = -38151.68470985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20858148 PAW double counting = 34913.96413882 -34244.41512734 entropy T*S EENTRO = 0.00839273 eigenvalues EBANDS = -2571.84900550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39832344 eV energy without entropy = -445.40671617 energy(sigma->0) = -445.40112102 -------------------------------------------------------------------------------------------------------- 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 -89.2340 2 -89.2715 3 -89.2310 4 -89.2459 5 -89.5949 6 -89.5450 7 -89.1514 8 -89.5993 9 -89.1537 10 -89.5922 11 -91.6888 12 -89.2034 13 -89.2507 14 -89.2238 15 -89.3266 16 -89.4971 17 -89.5565 18 -89.2649 19 -89.5874 20 -89.3076 21 -89.6012 22 -89.2314 23 -89.3007 24 -89.2345 25 -89.2428 26 -89.7707 27 -89.5341 28 -89.1106 29 -89.6053 30 -89.1562 31 -89.5933 32 -89.2131 33 -89.2523 34 -89.2135 35 -89.3027 36 -89.4392 37 -89.7545 38 -89.3162 39 -89.5877 40 -89.3168 41 -89.5986 42 -91.4962 43 -77.0395 44 -76.4252 45 -76.4210 46 -76.4188 47 -76.3492 48 -76.3526 49 -76.4200 50 -76.4252 51 -76.4503 52 -76.4065 53 -76.4123 54 -76.4173 55 -76.4204 56 -76.9005 57 -76.4201 58 -76.4158 59 -39.6287 60 -39.7321 61 -39.7614 62 -39.5807 63 -40.5189 64 -39.7590 65 -39.7381 66 -40.6123 67 -39.5570 68 -39.7422 69 -39.7586 70 -39.6421 71 -39.7611 72 -39.7294 73 -39.5840 74 -71.4029 75 -81.6329 76 -81.6007 77 -81.4008 78 -82.1986 79 -79.1891 80 -82.1255 E-fermi : 0.0358 XC(G=0): -5.5270 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5392 2.00000 2 -26.1690 2.00000 3 -25.9721 2.00000 4 -25.7043 2.00000 5 -25.4408 2.00000 6 -23.6060 2.00000 7 -21.2233 2.00000 8 -21.1822 2.00000 9 -21.1557 2.00000 10 -21.1120 2.00000 11 -20.9601 2.00000 12 -20.7479 2.00000 13 -20.6243 2.00000 14 -20.6241 2.00000 15 -20.6225 2.00000 16 -20.6213 2.00000 17 -20.6188 2.00000 18 -20.6103 2.00000 19 -20.6007 2.00000 20 -20.1835 2.00000 21 -20.1237 2.00000 22 -20.0566 2.00000 23 -16.9252 2.00000 24 -11.8098 2.00000 25 -11.2330 2.00000 26 -11.1755 2.00000 27 -10.7584 2.00000 28 -10.7452 2.00000 29 -10.6057 2.00000 30 -10.3769 2.00000 31 -10.3396 2.00000 32 -10.1682 2.00000 33 -10.0520 2.00000 34 -9.8396 2.00000 35 -9.8174 2.00000 36 -9.7189 2.00000 37 -9.6935 2.00000 38 -9.6585 2.00000 39 -9.5877 2.00000 40 -9.5627 2.00000 41 -9.5068 2.00000 42 -9.3281 2.00000 43 -9.1942 2.00000 44 -9.1227 2.00000 45 -9.1004 2.00000 46 -9.0669 2.00000 47 -8.9370 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0.003712 0.038714 0.047186 2.68402 9.73482 10.18251 -0.000421 -0.006441 -0.065959 4.59016 7.80771 7.51308 0.000270 0.006810 -0.058014 4.59536 9.78484 8.80556 -0.007071 -0.015676 0.087891 2.67122 13.59238 10.30452 0.082353 -0.026841 0.005671 4.58006 13.66064 8.93884 -0.008586 -0.092210 0.095800 2.68441 11.75028 6.10259 -0.010651 0.023917 0.086047 2.64696 5.79735 10.21561 0.003338 0.001989 -0.025516 4.60594 11.76784 7.49269 -0.029665 -0.018383 -0.127095 4.56196 5.81545 8.83151 -0.000925 0.003733 0.024739 4.62683 16.68975 8.03092 0.166236 -0.185121 0.095569 2.73608 15.05844 5.60139 -0.119981 0.033966 0.416983 0.85681 14.94118 2.28619 -0.014603 0.040607 0.020482 2.56251 4.50716 5.85988 -0.001854 0.001299 -0.005440 0.64418 4.48597 2.34090 -0.001770 -0.007439 0.007835 2.79140 14.92086 0.50286 -0.025475 0.017793 0.002479 1.03719 15.27224 8.35197 0.373176 -0.472321 0.153546 2.56108 4.48933 0.44463 -0.001803 -0.004780 -0.006306 0.64683 4.53761 7.74045 -0.001308 -0.006797 0.008714 6.57762 15.02090 5.77319 -0.127004 -0.151640 0.011686 4.70344 14.97110 2.30295 0.008480 0.065603 -0.019283 6.39233 4.51503 5.86381 -0.002440 -0.007919 -0.007344 4.47870 4.49579 2.34017 -0.002619 -0.006453 0.006293 6.60543 14.93925 0.47561 -0.030513 0.079104 0.037243 4.55351 15.09319 8.06186 -0.097368 -0.081728 -0.151324 6.39363 4.49011 0.44320 -0.001743 -0.005684 -0.007864 4.47729 4.52529 7.74390 -0.001022 -0.006344 0.007806 0.09544 15.03053 1.62650 -0.004425 -0.036102 0.013645 7.15237 4.43588 6.51661 0.007353 0.009000 0.006650 1.40274 4.40026 1.68882 0.006865 0.008843 -0.007478 2.01804 15.03277 1.14271 0.020777 0.006158 0.007451 0.44943 15.76933 7.76943 -0.475867 0.025343 -0.072616 7.15175 4.40359 1.09588 0.007100 0.008551 0.006097 1.40906 4.44827 7.09148 0.007799 0.008220 -0.008028 7.23959 15.72732 5.67518 -0.040220 0.074321 -0.165324 3.93831 15.04380 1.64184 -0.005545 -0.037117 0.031575 3.32164 4.42484 6.51296 0.009521 0.013052 0.006750 5.23681 4.40851 1.68771 0.006643 0.010483 -0.006873 5.84619 15.04142 1.13323 -0.017466 -0.006713 0.013048 3.31974 4.40526 1.09688 0.006420 0.008232 0.007639 5.23842 4.44187 7.09266 0.008422 0.006575 -0.007512 3.33417 19.04221 7.08449 -0.097891 -0.180733 0.066759 3.59992 17.38793 6.73982 0.595813 0.467352 -0.824746 6.11134 17.19829 7.79657 0.061880 0.130614 -0.195685 2.39760 17.14653 4.16651 0.150255 0.553716 -0.259805 4.18332 17.25221 9.44553 -0.291724 0.240898 -0.148946 0.97393 16.93771 6.19784 -0.134919 0.118056 0.135593 3.31074 19.98630 7.20538 -0.060997 0.505884 0.095707 4.48166 17.86213 5.58891 0.011870 -0.337971 0.907555 ----------------------------------------------------------------------------------- total drift: 0.051000 0.035659 0.044390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.3983234421 eV energy without entropy= -445.4067161702 energy(sigma->0) = -445.40112102 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.931 0.062 1.714 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 0.930 0.150 1.787 7 0.724 0.943 0.060 1.727 8 0.706 0.915 0.147 1.769 9 0.723 0.942 0.060 1.726 10 0.706 0.917 0.148 1.771 11 0.630 0.963 0.500 2.093 12 0.724 0.929 0.057 1.710 13 0.722 0.933 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.919 0.060 1.702 16 0.709 0.931 0.150 1.790 17 0.705 0.917 0.155 1.777 18 0.723 0.926 0.057 1.706 19 0.706 0.918 0.148 1.772 20 0.723 0.916 0.055 1.694 21 0.706 0.916 0.148 1.769 22 0.723 0.926 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.723 0.927 0.057 1.707 25 0.722 0.936 0.063 1.720 26 0.707 0.921 0.159 1.787 27 0.708 0.929 0.151 1.788 28 0.723 0.947 0.060 1.731 29 0.706 0.915 0.147 1.769 30 0.723 0.941 0.059 1.723 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.709 33 0.722 0.931 0.062 1.715 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.708 36 0.709 0.934 0.150 1.793 37 0.706 0.911 0.151 1.769 38 0.722 0.921 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.722 0.923 0.057 1.702 41 0.706 0.916 0.148 1.769 42 0.625 0.955 0.492 2.072 43 1.237 2.984 0.006 4.227 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.244 2.942 0.010 4.197 49 1.247 2.931 0.009 4.187 50 1.246 2.932 0.009 4.188 51 1.245 2.939 0.010 4.194 52 1.247 2.934 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.935 0.009 4.191 56 1.236 2.976 0.005 4.217 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.144 63 0.153 0.006 0.000 0.159 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.157 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 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.141 0.008 0.001 0.150 74 1.004 2.027 0.015 3.046 75 1.474 3.753 0.006 5.233 76 1.476 3.753 0.006 5.235 77 1.476 3.747 0.006 5.229 78 1.473 3.759 0.005 5.237 79 1.471 3.752 0.008 5.231 80 1.497 3.615 0.008 5.119 -------------------------------------------------- tot 61.81 110.48 5.01 177.30 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): 755.737 User time (sec): 754.013 System time (sec): 1.724 Elapsed time (sec): 755.781 Maximum memory used (kb): 1585336. Average memory used (kb): N/A Minor page faults: 176275 Major page faults: 0 Voluntary context switches: 8353