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 11:22:53 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 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35 7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.334 0.658 0.521- 76 1.56 78 1.64 43 1.66 74 1.72 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.36 17 0.099 0.540 0.825- 48 1.65 16 2.34 36 2.36 20 2.40 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.37 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 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37 24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.36 24 2.36 26 0.353 0.539 0.433- 43 1.65 6 2.35 27 2.36 38 2.38 27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.460 0.196- 25 2.33 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 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 0.812- 13 2.36 34 2.36 33 2.36 40 2.38 36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.598 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.604 0.660 0.742- 75 1.60 77 1.60 56 1.64 74 1.74 43 0.350 0.592 0.522- 26 1.65 11 1.66 44 0.112 0.590 0.211- 59 1.01 6 1.68 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 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.124 0.600 0.763- 63 1.00 17 1.65 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 0.856 0.594 0.529- 66 0.98 5 1.66 52 0.615 0.590 0.210- 67 1.01 27 1.68 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 0.863 0.590 0.044- 70 1.02 16 1.68 56 0.592 0.595 0.742- 42 1.64 37 1.65 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 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.051 0.627 0.720- 48 1.00 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.947 0.621 0.526- 51 0.98 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 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.441 0.750 0.650- 79 0.84 74 0.468 0.687 0.630- 11 1.72 42 1.74 75 0.803 0.677 0.720- 42 1.60 76 0.341 0.679 0.386- 11 1.56 77 0.549 0.681 0.877- 42 1.60 78 0.131 0.668 0.565- 11 1.64 79 0.430 0.783 0.666- 73 0.84 80 0.571 0.728 0.514- 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) 0.848641790 0.307326480 0.062978210 0.849179670 0.385191920 0.444562580 0.098543670 0.307165290 0.192724510 0.098758510 0.383282990 0.317717290 0.857294570 0.541681960 0.436580530 0.102952970 0.537401450 0.306684620 0.847687370 0.458633420 0.066101970 0.845024500 0.229465240 0.442024510 0.099220070 0.458390120 0.192310860 0.094913100 0.228725080 0.314040230 0.334130290 0.657799260 0.521376190 0.848951050 0.307826990 0.564700220 0.849232350 0.383943500 0.939100200 0.098740510 0.308512360 0.693987550 0.099781320 0.386756490 0.812494820 0.849702600 0.537051610 0.949475880 0.099137280 0.540439010 0.825052940 0.850576290 0.464060760 0.561757010 0.845066200 0.228689340 0.942555950 0.099672760 0.464751780 0.691081800 0.095150690 0.229682760 0.815024820 0.348600360 0.307323300 0.063074130 0.349359050 0.384733990 0.443860630 0.598683390 0.307429490 0.192667310 0.599624980 0.383588720 0.317792660 0.352576740 0.539172120 0.433187910 0.606394930 0.539431510 0.309967860 0.351705290 0.458487960 0.067445180 0.344957040 0.229203090 0.441856860 0.600740420 0.459684540 0.196299470 0.595034500 0.228931190 0.314070470 0.348406970 0.307541940 0.564662980 0.349977570 0.384001150 0.939509740 0.598668570 0.308066030 0.693302260 0.599534730 0.386033980 0.812196540 0.350703330 0.536820900 0.950983880 0.598468170 0.540143450 0.823279400 0.350393400 0.463120460 0.562709220 0.345065590 0.228687260 0.942671180 0.600611270 0.464400950 0.691388570 0.595004910 0.229443790 0.814964640 0.604402940 0.660006940 0.742434400 0.350248170 0.592363600 0.521807470 0.112268610 0.589596730 0.211040760 0.334044800 0.177897500 0.540970960 0.083804520 0.177059850 0.215945160 0.362429180 0.589014630 0.046249140 0.124101920 0.599546330 0.763250270 0.333939050 0.177154820 0.041114020 0.084142050 0.178942870 0.714375120 0.856055660 0.593749000 0.528963860 0.614945540 0.590199920 0.210360310 0.833900390 0.178234220 0.541332610 0.584143070 0.177300290 0.215854770 0.862526580 0.589600790 0.043791030 0.591860790 0.595414720 0.742447110 0.834063390 0.177171590 0.041033390 0.583956390 0.178600030 0.714606240 0.012433640 0.593679590 0.150669150 0.933126250 0.174921860 0.601481330 0.182814770 0.173515450 0.155855850 0.262282330 0.593633420 0.106305910 0.050791140 0.626587270 0.719538250 0.933003170 0.173648360 0.101212930 0.183576890 0.175321020 0.654496020 0.946587260 0.621205990 0.525780650 0.513765640 0.594151660 0.150662480 0.433113180 0.174533330 0.601196210 0.683083580 0.173730760 0.155695210 0.762753250 0.593664880 0.104872200 0.432978950 0.173651360 0.101203550 0.683304680 0.175161660 0.654586130 0.440532040 0.750170560 0.650433230 0.468198550 0.686610970 0.629881050 0.803034120 0.676911820 0.720387020 0.340990040 0.679162590 0.385999170 0.549497430 0.680878090 0.876506790 0.131151060 0.667593600 0.564606540 0.430230050 0.782752360 0.665516900 0.571092860 0.728070240 0.513564490 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) 0.84864179 0.30732648 0.06297821 0.84917967 0.38519192 0.44456258 0.09854367 0.30716529 0.19272451 0.09875851 0.38328299 0.31771729 0.85729457 0.54168196 0.43658053 0.10295297 0.53740145 0.30668462 0.84768737 0.45863342 0.06610197 0.84502450 0.22946524 0.44202451 0.09922007 0.45839012 0.19231086 0.09491310 0.22872508 0.31404023 0.33413029 0.65779926 0.52137619 0.84895105 0.30782699 0.56470022 0.84923235 0.38394350 0.93910020 0.09874051 0.30851236 0.69398755 0.09978132 0.38675649 0.81249482 0.84970260 0.53705161 0.94947588 0.09913728 0.54043901 0.82505294 0.85057629 0.46406076 0.56175701 0.84506620 0.22868934 0.94255595 0.09967276 0.46475178 0.69108180 0.09515069 0.22968276 0.81502482 0.34860036 0.30732330 0.06307413 0.34935905 0.38473399 0.44386063 0.59868339 0.30742949 0.19266731 0.59962498 0.38358872 0.31779266 0.35257674 0.53917212 0.43318791 0.60639493 0.53943151 0.30996786 0.35170529 0.45848796 0.06744518 0.34495704 0.22920309 0.44185686 0.60074042 0.45968454 0.19629947 0.59503450 0.22893119 0.31407047 0.34840697 0.30754194 0.56466298 0.34997757 0.38400115 0.93950974 0.59866857 0.30806603 0.69330226 0.59953473 0.38603398 0.81219654 0.35070333 0.53682090 0.95098388 0.59846817 0.54014345 0.82327940 0.35039340 0.46312046 0.56270922 0.34506559 0.22868726 0.94267118 0.60061127 0.46440095 0.69138857 0.59500491 0.22944379 0.81496464 0.60440294 0.66000694 0.74243440 0.35024817 0.59236360 0.52180747 0.11226861 0.58959673 0.21104076 0.33404480 0.17789750 0.54097096 0.08380452 0.17705985 0.21594516 0.36242918 0.58901463 0.04624914 0.12410192 0.59954633 0.76325027 0.33393905 0.17715482 0.04111402 0.08414205 0.17894287 0.71437512 0.85605566 0.59374900 0.52896386 0.61494554 0.59019992 0.21036031 0.83390039 0.17823422 0.54133261 0.58414307 0.17730029 0.21585477 0.86252658 0.58960079 0.04379103 0.59186079 0.59541472 0.74244711 0.83406339 0.17717159 0.04103339 0.58395639 0.17860003 0.71460624 0.01243364 0.59367959 0.15066915 0.93312625 0.17492186 0.60148133 0.18281477 0.17351545 0.15585585 0.26228233 0.59363342 0.10630591 0.05079114 0.62658727 0.71953825 0.93300317 0.17364836 0.10121293 0.18357689 0.17532102 0.65449602 0.94658726 0.62120599 0.52578065 0.51376564 0.59415166 0.15066248 0.43311318 0.17453333 0.60119621 0.68308358 0.17373076 0.15569521 0.76275325 0.59366488 0.10487220 0.43297895 0.17365136 0.10120355 0.68330468 0.17516166 0.65458613 0.44053204 0.75017056 0.65043323 0.46819855 0.68661097 0.62988105 0.80303412 0.67691182 0.72038702 0.34099004 0.67916259 0.38599917 0.54949743 0.68087809 0.87650679 0.13115106 0.66759360 0.56460654 0.43023005 0.78275236 0.66551690 0.57109286 0.72807024 0.51356449 position of ions in cartesian coordinates (Angst): 6.50322690 7.78341190 0.68251124 6.50734873 9.75544760 4.81784027 0.75515000 7.77932957 2.08860562 0.75679634 9.70710166 3.44318488 6.56953402 13.71874566 4.73133671 0.78893890 13.61033660 3.32362096 6.49591309 11.61544172 0.71636424 6.47550725 5.81148256 4.79033454 0.76033332 11.60927986 2.08412279 0.72732858 5.79273712 3.40333562 2.56047383 16.65955562 5.65028933 6.50559679 7.79608791 6.11980311 6.50775242 9.72382987 10.17727303 0.75665840 7.81344573 7.52092352 0.76463423 9.79507222 8.80521761 6.51135599 13.60147649 10.28971698 0.75969889 13.68726646 8.94131322 6.51805117 11.75289562 6.08790677 6.47582680 5.79183196 10.21472389 0.76380233 11.77039653 7.48943315 0.72914925 5.81699152 8.83263588 2.67135942 7.78333136 0.68355075 2.67717334 9.74384998 4.81023305 4.58777069 7.78602075 2.08798573 4.59498618 9.71484464 3.44400168 2.70183082 13.65518095 4.69457001 4.64686499 13.66175031 3.35920229 2.69515281 11.61175777 0.73092095 2.64344029 5.80484330 4.78851767 4.60353391 11.64206260 2.12734839 4.55980888 5.79795710 3.40366334 2.66987745 7.78886868 6.11939953 2.68191312 9.72528993 10.18171132 4.58765712 7.80214189 7.51349685 4.59429459 9.77677378 8.80198508 2.68747469 13.59563348 10.30605956 4.58612143 13.67978104 8.92209291 2.68509966 11.72908139 6.09822612 2.64427212 5.79177928 10.21597267 4.60254422 11.76151134 7.49275769 4.55958213 5.81093931 8.83198369 4.63160017 16.71546776 8.04595463 2.68398675 15.00231901 5.65496322 0.86032559 14.93224470 2.28710359 2.55981871 4.50546766 5.86264295 0.64220242 4.48425317 2.34025384 2.77733105 14.91750232 0.50121395 0.95100542 15.18423026 8.27154162 2.55900833 4.48665840 0.44556332 0.64478894 4.53194291 7.74186891 6.56004013 15.03740592 5.73251888 4.71238917 14.94752121 2.27972937 6.39026208 4.51399550 5.86656224 4.47634676 4.49034260 2.33927426 6.60962744 14.93234753 0.47457478 4.53548842 15.07959228 8.04609237 6.39151116 4.48708312 0.44468952 4.47491621 4.52326008 7.74437362 0.09528023 15.03564803 1.63284075 7.15063977 4.43010601 6.51840956 1.40092786 4.39448699 1.68905037 2.00989572 15.03447872 1.15206479 0.38921758 15.86907452 7.79782310 7.14969659 4.39785310 1.09687084 1.40676807 4.44021522 7.09294354 7.25379283 15.73278714 5.69802161 3.93703748 15.04760377 1.63276847 3.31898961 4.42026602 6.51531964 5.23453778 4.39993997 1.68730947 5.84505443 15.03527548 1.13652730 3.31796099 4.39792907 1.09676918 5.23623209 4.43617923 7.09392008 3.37584108 18.99896964 7.04891403 3.58785231 17.38924675 6.82618471 6.15373076 17.14360414 7.80702144 2.61304078 17.20060759 4.18317337 4.21085376 17.24405468 9.49893197 1.00502369 16.90760903 6.11878787 3.29689590 19.82414282 7.21237968 4.37634170 18.43925251 5.56563190 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2350 Maximum index for augmentation-charges 4210 (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) : 0.2096077E+04 (-0.1161333E+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 = 23113.74028245 -Hartree energ DENC = -37287.68719151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12081412 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00357148 eigenvalues EBANDS = -540.18087400 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.07681246 eV energy without entropy = 2096.08038394 energy(sigma->0) = 2096.07800295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2235252E+04 (-0.2143373E+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 = 23113.74028245 -Hartree energ DENC = -37287.68719151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12081412 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00405816 eigenvalues EBANDS = -2775.44085816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.17554206 eV energy without entropy = -139.17960022 energy(sigma->0) = -139.17689478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3234190E+03 (-0.3183117E+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 = 23113.74028245 -Hartree energ DENC = -37287.68719151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12081412 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03159149 eigenvalues EBANDS = -3098.82422569 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.59455923 eV energy without entropy = -462.56296774 energy(sigma->0) = -462.58402874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1292847E+02 (-0.1287799E+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 = 23113.74028245 -Hartree energ DENC = -37287.68719151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12081412 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03119790 eigenvalues EBANDS = -3111.75309373 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.52303369 eV energy without entropy = -475.49183579 energy(sigma->0) = -475.51263439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4818093E+00 (-0.4815015E+00) number of electron 325.9999700 magnetization augmentation part 12.2793146 magnetization Broyden mixing: rms(total) = 0.42986E+01 rms(broyden)= 0.42953E+01 rms(prec ) = 0.44982E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37287.68719151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12081412 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03135660 eigenvalues EBANDS = -3112.23474434 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.00484300 eV energy without entropy = -475.97348639 energy(sigma->0) = -475.99439080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.2673807E+02 (-0.1516825E+02) number of electron 325.9999787 magnetization augmentation part 8.7133448 magnetization Broyden mixing: rms(total) = 0.33472E+01 rms(broyden)= 0.33451E+01 rms(prec ) = 0.35827E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6856 0.6856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37694.88853726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.81053925 PAW double counting = 19902.64739697 -19233.96575578 entropy T*S EENTRO = -0.00346856 eigenvalues EBANDS = -2698.48910898 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.26677771 eV energy without entropy = -449.26330915 energy(sigma->0) = -449.26562152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3646337E+00 (-0.1117895E+02) number of electron 325.9999732 magnetization augmentation part 9.4517674 magnetization Broyden mixing: rms(total) = 0.19022E+01 rms(broyden)= 0.19000E+01 rms(prec ) = 0.20337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8339 1.1960 0.4718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37717.48746119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.44299006 PAW double counting = 24711.50234071 -24041.77963453 entropy T*S EENTRO = -0.01013490 eigenvalues EBANDS = -2677.92166822 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.63141143 eV energy without entropy = -449.62127653 energy(sigma->0) = -449.62803313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.4419541E+01 (-0.1092120E+01) number of electron 325.9999750 magnetization augmentation part 9.1843606 magnetization Broyden mixing: rms(total) = 0.11113E+01 rms(broyden)= 0.11088E+01 rms(prec ) = 0.11583E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9194 1.3145 0.9856 0.4581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37764.77551739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.73831367 PAW double counting = 29834.11864444 -29164.89951927 entropy T*S EENTRO = 0.00421447 eigenvalues EBANDS = -2630.02016339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.21187081 eV energy without entropy = -445.21608528 energy(sigma->0) = -445.21327563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.6585987E+00 (-0.1486288E+01) number of electron 325.9999758 magnetization augmentation part 9.1225214 magnetization Broyden mixing: rms(total) = 0.66022E+00 rms(broyden)= 0.65904E+00 rms(prec ) = 0.68591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9371 1.7079 0.9431 0.4852 0.6121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37784.74484865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.06104419 PAW double counting = 32498.46448213 -31829.68722793 entropy T*S EENTRO = -0.02533619 eigenvalues EBANDS = -2611.24354231 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.55327211 eV energy without entropy = -444.52793592 energy(sigma->0) = -444.54482671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3501931E+00 (-0.1741265E+00) number of electron 325.9999756 magnetization augmentation part 9.2212632 magnetization Broyden mixing: rms(total) = 0.36045E+00 rms(broyden)= 0.36036E+00 rms(prec ) = 0.37306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0979 2.1489 1.1201 1.1201 0.6439 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37798.39582987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.76981789 PAW double counting = 34201.47585721 -33532.39294575 entropy T*S EENTRO = -0.02377190 eigenvalues EBANDS = -2599.25836325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20307902 eV energy without entropy = -444.17930712 energy(sigma->0) = -444.19515505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5259019E-01 (-0.1612103E+00) number of electron 325.9999751 magnetization augmentation part 9.2454388 magnetization Broyden mixing: rms(total) = 0.24827E+00 rms(broyden)= 0.24732E+00 rms(prec ) = 0.26431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0415 2.0356 1.2701 0.4555 0.9126 0.7875 0.7875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37818.08571783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49254045 PAW double counting = 35114.49129779 -34445.24519207 entropy T*S EENTRO = -0.01809671 eigenvalues EBANDS = -2581.51265748 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25566920 eV energy without entropy = -444.23757249 energy(sigma->0) = -444.24963697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.9812188E-01 (-0.2809707E-01) number of electron 325.9999753 magnetization augmentation part 9.2137787 magnetization Broyden mixing: rms(total) = 0.89099E-01 rms(broyden)= 0.88947E-01 rms(prec ) = 0.94952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1834 2.2012 2.2012 0.4558 0.9023 0.9023 0.8105 0.8105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37816.19536282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55018574 PAW double counting = 34965.60996849 -34296.35371294 entropy T*S EENTRO = -0.01869842 eigenvalues EBANDS = -2583.37208403 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15754733 eV energy without entropy = -444.13884891 energy(sigma->0) = -444.15131452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3294881E-02 (-0.1173814E-01) number of electron 325.9999755 magnetization augmentation part 9.1975277 magnetization Broyden mixing: rms(total) = 0.55111E-01 rms(broyden)= 0.54586E-01 rms(prec ) = 0.59666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1855 2.3959 2.3959 0.8790 0.8790 0.4563 0.8564 0.8564 0.7653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37816.90521242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77891361 PAW double counting = 34850.16700181 -34180.80404986 entropy T*S EENTRO = -0.02241292 eigenvalues EBANDS = -2582.99723908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16084221 eV energy without entropy = -444.13842929 energy(sigma->0) = -444.15337123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1368942E-02 (-0.3516639E-02) number of electron 325.9999753 magnetization augmentation part 9.2175080 magnetization Broyden mixing: rms(total) = 0.32355E-01 rms(broyden)= 0.32120E-01 rms(prec ) = 0.37672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 2.4084 2.4084 0.4566 0.9326 0.9326 0.7814 0.7814 0.8159 0.8159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37817.48611678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82703436 PAW double counting = 34751.52154752 -34082.13760208 entropy T*S EENTRO = -0.01865335 eigenvalues EBANDS = -2582.49057748 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16221115 eV energy without entropy = -444.14355780 energy(sigma->0) = -444.15599337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5769530E-03 (-0.1078735E-02) number of electron 325.9999754 magnetization augmentation part 9.2051115 magnetization Broyden mixing: rms(total) = 0.25412E-01 rms(broyden)= 0.25234E-01 rms(prec ) = 0.28404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 2.4800 2.4800 1.0666 1.0666 1.0772 0.4567 0.7840 0.7840 0.7186 0.7186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37817.35228189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87196854 PAW double counting = 34746.17605115 -34076.79133292 entropy T*S EENTRO = -0.02165423 eigenvalues EBANDS = -2582.66769540 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16278810 eV energy without entropy = -444.14113387 energy(sigma->0) = -444.15557002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1679671E-02 (-0.7665805E-03) number of electron 325.9999754 magnetization augmentation part 9.2151681 magnetization Broyden mixing: rms(total) = 0.18212E-01 rms(broyden)= 0.18072E-01 rms(prec ) = 0.21348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1988 2.8142 2.3594 1.7940 0.8502 0.8502 0.9728 0.9728 0.7888 0.7888 0.4571 0.5389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37817.66103328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90562919 PAW double counting = 34718.42216879 -34049.02453406 entropy T*S EENTRO = -0.01930049 eigenvalues EBANDS = -2582.40955457 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16446777 eV energy without entropy = -444.14516728 energy(sigma->0) = -444.15803428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1842993E-02 (-0.1578875E-03) number of electron 325.9999754 magnetization augmentation part 9.2132444 magnetization Broyden mixing: rms(total) = 0.10865E-01 rms(broyden)= 0.10856E-01 rms(prec ) = 0.12910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2320 2.8969 2.2509 2.2509 0.9633 0.9633 0.9808 0.9808 0.8721 0.8721 0.4570 0.7343 0.5620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37817.39077714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92793767 PAW double counting = 34701.76269490 -34032.36756423 entropy T*S EENTRO = -0.01996493 eigenvalues EBANDS = -2582.70079369 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16631076 eV energy without entropy = -444.14634584 energy(sigma->0) = -444.15965579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1807134E-02 (-0.1440156E-03) number of electron 325.9999754 magnetization augmentation part 9.2102965 magnetization Broyden mixing: rms(total) = 0.64401E-02 rms(broyden)= 0.63587E-02 rms(prec ) = 0.77397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2590 3.0720 2.2561 2.2561 1.3266 1.3266 0.9251 0.9251 0.8415 0.8415 0.4569 0.7749 0.7749 0.5899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37816.99221020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93287503 PAW double counting = 34707.12680214 -34037.74216171 entropy T*S EENTRO = -0.02086188 eigenvalues EBANDS = -2583.09471794 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16811790 eV energy without entropy = -444.14725602 energy(sigma->0) = -444.16116394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2009615E-02 (-0.6660157E-04) number of electron 325.9999754 magnetization augmentation part 9.2118857 magnetization Broyden mixing: rms(total) = 0.37809E-02 rms(broyden)= 0.37784E-02 rms(prec ) = 0.46050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 3.3499 2.4241 2.4241 1.2725 1.2725 0.9198 0.9198 0.4570 0.9050 0.9050 0.8862 0.8862 0.7163 0.5863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37816.54510877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92817912 PAW double counting = 34701.42600472 -34032.04098162 entropy T*S EENTRO = -0.02058432 eigenvalues EBANDS = -2583.53979331 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17012751 eV energy without entropy = -444.14954320 energy(sigma->0) = -444.16326608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1088107E-02 (-0.2408733E-04) number of electron 325.9999754 magnetization augmentation part 9.2120582 magnetization Broyden mixing: rms(total) = 0.25376E-02 rms(broyden)= 0.25360E-02 rms(prec ) = 0.30798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 4.1382 2.6396 2.3512 1.8254 1.1093 1.1093 0.4570 0.9745 0.9745 0.8595 0.8595 0.7961 0.7961 0.7327 0.5878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37816.25862700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92946539 PAW double counting = 34705.16645722 -34035.77968679 entropy T*S EENTRO = -0.02051921 eigenvalues EBANDS = -2583.83046189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17121562 eV energy without entropy = -444.15069641 energy(sigma->0) = -444.16437589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.7937096E-03 (-0.1307679E-04) number of electron 325.9999754 magnetization augmentation part 9.2113537 magnetization Broyden mixing: rms(total) = 0.24438E-02 rms(broyden)= 0.24383E-02 rms(prec ) = 0.26910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 5.5224 2.7090 2.1780 2.1780 1.2001 1.2001 1.0475 1.0475 0.9027 0.9027 0.4570 0.8060 0.8060 0.7684 0.7684 0.5871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37815.93692122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92643186 PAW double counting = 34708.12793372 -34038.74009523 entropy T*S EENTRO = -0.02068806 eigenvalues EBANDS = -2584.15082705 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17200933 eV energy without entropy = -444.15132127 energy(sigma->0) = -444.16511331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.3406456E-03 (-0.5866243E-05) number of electron 325.9999754 magnetization augmentation part 9.2114899 magnetization Broyden mixing: rms(total) = 0.11146E-02 rms(broyden)= 0.11131E-02 rms(prec ) = 0.12524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 6.2626 2.9266 2.1934 2.1934 1.3787 1.3787 1.0748 1.0748 0.9005 0.9005 0.4570 0.8498 0.8498 0.8394 0.8394 0.7483 0.5860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37815.75413944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92487256 PAW double counting = 34707.84918161 -34038.46078151 entropy T*S EENTRO = -0.02066423 eigenvalues EBANDS = -2584.33297562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17234998 eV energy without entropy = -444.15168575 energy(sigma->0) = -444.16546190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.1710456E-03 (-0.2929610E-05) number of electron 325.9999754 magnetization augmentation part 9.2119892 magnetization Broyden mixing: rms(total) = 0.96855E-03 rms(broyden)= 0.96403E-03 rms(prec ) = 0.10995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 6.7522 2.9278 2.1455 2.1455 1.6610 1.2922 1.2922 1.1139 1.1139 0.9086 0.9086 0.4570 0.8287 0.8287 0.8353 0.8353 0.7378 0.5869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37815.63176562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92286123 PAW double counting = 34708.25863739 -34038.86950070 entropy T*S EENTRO = -0.02060157 eigenvalues EBANDS = -2584.45430840 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17252102 eV energy without entropy = -444.15191945 energy(sigma->0) = -444.16565383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.7361888E-04 (-0.8269004E-06) number of electron 325.9999754 magnetization augmentation part 9.2118136 magnetization Broyden mixing: rms(total) = 0.43872E-03 rms(broyden)= 0.43735E-03 rms(prec ) = 0.49803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5638 7.1529 3.0391 2.4304 2.4304 1.8278 1.3279 1.3279 1.0893 1.0893 0.9022 0.9022 0.4570 0.8234 0.8234 0.9631 0.8969 0.8969 0.7444 0.5867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37815.58782074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92396566 PAW double counting = 34708.89808273 -34039.50899400 entropy T*S EENTRO = -0.02065666 eigenvalues EBANDS = -2584.49932829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17259464 eV energy without entropy = -444.15193798 energy(sigma->0) = -444.16570909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.5699432E-04 (-0.4204553E-06) number of electron 325.9999754 magnetization augmentation part 9.2116954 magnetization Broyden mixing: rms(total) = 0.39140E-03 rms(broyden)= 0.39106E-03 rms(prec ) = 0.42420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6274 7.6182 3.6492 2.7362 2.2746 1.6617 1.6617 1.4075 1.4075 1.1144 1.1144 0.9058 0.9058 0.4570 0.8294 0.8294 0.9378 0.8541 0.8541 0.7429 0.5867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37815.52698381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92404155 PAW double counting = 34708.77885484 -34039.38972498 entropy T*S EENTRO = -0.02066170 eigenvalues EBANDS = -2584.56033418 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17265164 eV energy without entropy = -444.15198994 energy(sigma->0) = -444.16576440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.2535630E-04 (-0.1798079E-06) number of electron 325.9999754 magnetization augmentation part 9.2116542 magnetization Broyden mixing: rms(total) = 0.15222E-03 rms(broyden)= 0.15098E-03 rms(prec ) = 0.17901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6242 7.7735 3.6575 2.7962 2.2161 2.2161 1.4182 1.4182 1.1546 1.1546 1.2061 1.2061 0.9058 0.9058 0.4570 0.8259 0.8259 0.5868 0.8619 0.8619 0.9181 0.7417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37815.47016370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92341767 PAW double counting = 34708.62336966 -34039.23441053 entropy T*S EENTRO = -0.02066878 eigenvalues EBANDS = -2584.61637796 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17267699 eV energy without entropy = -444.15200821 energy(sigma->0) = -444.16578740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7823979E-05 (-0.1667267E-06) number of electron 325.9999754 magnetization augmentation part 9.2116542 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23113.74028245 -Hartree energ DENC = -37815.44875887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92330891 PAW double counting = 34708.40197741 -34039.01331533 entropy T*S EENTRO = -0.02066221 eigenvalues EBANDS = -2584.63739139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17268482 eV energy without entropy = -444.15202260 energy(sigma->0) = -444.16579741 -------------------------------------------------------------------------------------------------------- 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 -89.5863 2 -89.6235 3 -89.5864 4 -89.6049 5 -89.7858 6 -89.7602 7 -89.4660 8 -89.9353 9 -89.4766 10 -89.9282 11 -91.0859 12 -89.5608 13 -89.6086 14 -89.5707 15 -89.6585 16 -89.7117 17 -89.7408 18 -89.5765 19 -89.9217 20 -89.5822 21 -89.9302 22 -89.5841 23 -89.6375 24 -89.5868 25 -89.5896 26 -89.8907 27 -89.7700 28 -89.4399 29 -89.9369 30 -89.4631 31 -89.9301 32 -89.5639 33 -89.6099 34 -89.5685 35 -89.6541 36 -89.6798 37 -89.9175 38 -89.6093 39 -89.9209 40 -89.6303 41 -89.9332 42 -90.9872 43 -76.6518 44 -76.6390 45 -76.7293 46 -76.7339 47 -76.5241 48 -76.2412 49 -76.7322 50 -76.7311 51 -76.4303 52 -76.6142 53 -76.7262 54 -76.7324 55 -76.5777 56 -76.7482 57 -76.7336 58 -76.7275 59 -39.8193 60 -40.0405 61 -40.0730 62 -39.7144 63 -39.9913 64 -40.0694 65 -40.0425 66 -40.3237 67 -39.7350 68 -40.0483 69 -40.0689 70 -39.7146 71 -40.0709 72 -40.0388 73 -41.0363 74 -69.7133 75 -81.1545 76 -81.1561 77 -80.8865 78 -81.3503 79 -78.6027 80 -79.4876 E-fermi : -0.5338 XC(G=0): -5.5269 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.6993 2.00000 2 -25.4595 2.00000 3 -25.1790 2.00000 4 -24.9013 2.00000 5 -23.8413 2.00000 6 -22.5177 2.00000 7 -21.4710 2.00000 8 -21.4280 2.00000 9 -21.4001 2.00000 10 -20.9399 2.00000 11 -20.9396 2.00000 12 -20.9366 2.00000 13 -20.9324 2.00000 14 -20.8449 2.00000 15 -20.7965 2.00000 16 -20.7684 2.00000 17 -20.6960 2.00000 18 -20.6338 2.00000 19 -20.4993 2.00000 20 -20.4384 2.00000 21 -20.3173 2.00000 22 -20.2295 2.00000 23 -16.0270 2.00000 24 -12.1184 2.00000 25 -11.4549 2.00000 26 -11.1359 2.00000 27 -11.0443 2.00000 28 -10.7903 2.00000 29 -10.7337 2.00000 30 -10.4958 2.00000 31 -10.4649 2.00000 32 -10.2716 2.00000 33 -10.2639 2.00000 34 -10.1131 2.00000 35 -10.0988 2.00000 36 -10.0023 2.00000 37 -9.9931 2.00000 38 -9.8799 2.00000 39 -9.8338 2.00000 40 -9.8159 2.00000 41 -9.5678 2.00000 42 -9.4874 2.00000 43 -9.4215 2.00000 44 -9.3887 2.00000 45 -9.3154 2.00000 46 -9.2128 2.00000 47 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6.11940 0.001964 -0.003154 -0.001356 2.68191 9.72529 10.18171 -0.002838 0.009780 0.004871 4.58766 7.80214 7.51350 0.001375 -0.001536 -0.001369 4.59429 9.77677 8.80199 0.002147 0.011389 0.002546 2.68747 13.59563 10.30606 -0.104248 -0.095621 -0.067056 4.58612 13.67978 8.92209 -0.064464 -0.239515 0.132884 2.68510 11.72908 6.09823 -0.013657 0.056626 -0.009370 2.64427 5.79178 10.21597 0.002448 0.010816 0.001092 4.60254 11.76151 7.49276 0.005421 0.027602 0.052803 4.55958 5.81094 8.83198 0.003849 0.006041 -0.003725 4.63160 16.71547 8.04595 -0.052272 -0.097762 -0.264288 2.68399 15.00232 5.65496 0.023120 1.050983 -0.041625 0.86033 14.93224 2.28710 -0.035800 0.110400 -0.066342 2.55982 4.50547 5.86264 -0.004492 -0.012417 -0.005665 0.64220 4.48425 2.34025 -0.008090 -0.015295 0.004742 2.77733 14.91750 0.50121 -0.004557 0.081233 0.109911 0.95101 15.18423 8.27154 -0.302041 0.777854 -0.521544 2.55901 4.48666 0.44556 -0.006092 -0.017178 -0.004266 0.64479 4.53194 7.74187 -0.005590 -0.020272 0.002209 6.56004 15.03741 5.73252 0.067799 0.187614 0.054741 4.71239 14.94752 2.27973 -0.065050 0.111299 -0.040832 6.39026 4.51400 5.86656 -0.006047 -0.013633 -0.005301 4.47635 4.49034 2.33927 -0.006763 -0.012013 0.006058 6.60963 14.93235 0.47457 -0.124880 0.097972 0.175803 4.53549 15.07959 8.04609 0.049124 0.611167 -0.055890 6.39151 4.48708 0.44469 -0.007951 -0.014368 -0.005217 4.47492 4.52326 7.74437 -0.006221 -0.018209 0.004409 0.09528 15.03565 1.63284 0.023517 -0.030219 0.016660 7.15064 4.43011 6.51841 0.008667 0.008913 0.004361 1.40093 4.39449 1.68905 0.008609 0.007594 -0.006662 2.00990 15.03448 1.15206 0.060352 -0.030926 -0.073206 0.38922 15.86907 7.79782 0.452229 -1.217380 0.791267 7.14970 4.39785 1.09687 0.008379 0.006199 0.003968 1.40677 4.44022 7.09294 0.006314 0.006593 -0.005040 7.25379 15.73279 5.69802 -0.169064 -0.123053 -0.120555 3.93704 15.04760 1.63277 0.034808 -0.045703 0.061309 3.31899 4.42027 6.51532 0.009750 0.010524 0.002454 5.23454 4.39994 1.68731 0.007736 0.009552 -0.003769 5.84505 15.03528 1.13653 0.098049 -0.001082 -0.087502 3.31796 4.39793 1.09677 0.006078 0.008333 0.004916 5.23623 4.43618 7.09392 0.008485 0.005491 -0.005436 3.37584 18.99897 7.04891 0.632448 -7.738343 -1.523107 3.58785 17.38925 6.82618 0.292168 -0.673353 -0.838574 6.15373 17.14360 7.80702 -0.124627 0.013561 0.061924 2.61304 17.20061 4.18317 -0.032902 0.106926 -0.697007 4.21085 17.24405 9.49893 0.088707 -0.068522 -0.414765 1.00502 16.90761 6.11879 0.392408 0.081517 -0.237998 3.29690 19.82414 7.21238 -1.189793 9.195406 2.260403 4.37634 18.43925 5.56563 0.266172 -1.153384 0.499484 ----------------------------------------------------------------------------------- total drift: 0.049600 -0.012462 0.047706 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1726848157 eV energy without entropy= -444.1520226026 energy(sigma->0) = -444.16579741 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.927 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.924 0.164 1.792 6 0.709 0.932 0.153 1.794 7 0.725 0.940 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.623 0.928 0.463 2.014 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.924 0.057 1.706 15 0.723 0.921 0.060 1.705 16 0.710 0.932 0.153 1.795 17 0.703 0.913 0.168 1.785 18 0.725 0.922 0.056 1.703 19 0.706 0.918 0.149 1.773 20 0.726 0.918 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.705 0.919 0.165 1.789 27 0.709 0.924 0.152 1.785 28 0.725 0.941 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.939 0.059 1.723 31 0.706 0.916 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.929 0.153 1.791 37 0.705 0.917 0.164 1.785 38 0.724 0.923 0.056 1.704 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.148 1.770 42 0.620 0.933 0.470 2.023 43 1.239 2.956 0.005 4.200 44 1.247 2.937 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.235 2.944 0.008 4.187 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.943 0.010 4.196 52 1.246 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.189 56 1.237 2.966 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.137 0.005 0.000 0.143 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.182 0.013 0.001 0.196 74 1.008 2.037 0.008 3.053 75 1.474 3.751 0.005 5.229 76 1.476 3.755 0.007 5.238 77 1.475 3.742 0.006 5.223 78 1.472 3.750 0.005 5.227 79 1.470 3.824 0.012 5.305 80 1.499 3.586 0.002 5.087 -------------------------------------------------- tot 61.84 110.40 4.99 177.22 total amount of memory used by VASP MPI-rank0 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 766.355 User time (sec): 764.651 System time (sec): 1.704 Elapsed time (sec): 766.408 Maximum memory used (kb): 1583012. Average memory used (kb): N/A Minor page faults: 173440 Major page faults: 0 Voluntary context switches: 8019