vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 16:31:39 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38 2 0.850 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 0.436- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.103 0.538 0.307- 44 1.69 26 2.35 5 2.35 9 2.36 7 0.849 0.459 0.066- 13 2.34 30 2.35 9 2.35 16 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.35 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 0.656 0.521- 76 1.59 43 1.59 78 1.61 74 1.77 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- 12 2.37 32 2.37 15 2.37 21 2.39 15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.37 20 2.40 16 0.850 0.537 0.948- 55 1.69 17 2.34 37 2.35 7 2.36 17 0.101 0.542 0.825- 48 1.68 36 2.34 16 2.34 20 2.40 18 0.851 0.464 0.562- 20 2.37 40 2.37 2 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 2.40 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 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 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.539 0.431- 43 1.68 27 2.34 6 2.35 38 2.38 27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.352 0.459 0.068- 33 2.35 36 2.35 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 2.36 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.69 17 2.34 28 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 26 2.38 23 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 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 1.59 74 1.81 43 0.357 0.594 0.518- 11 1.59 26 1.68 44 0.112 0.590 0.211- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.046- 62 1.01 36 1.69 48 0.138 0.603 0.771- 63 0.99 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 0.98 5 1.68 52 0.614 0.591 0.213- 67 1.01 27 1.69 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 1.59 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 0.057 0.623 0.717- 48 0.99 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.944 0.621 0.523- 51 0.98 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.01 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 0.472 0.687 0.620- 80 1.45 11 1.77 42 1.81 75 0.797 0.679 0.719- 42 1.59 76 0.312 0.678 0.384- 11 1.59 77 0.545 0.682 0.871- 42 1.59 78 0.128 0.669 0.572- 11 1.61 79 0.432 0.790 0.665- 73 0.95 80 0.584 0.704 0.518- 74 1.45 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) 0.848987320 0.307578430 0.063186070 0.849569630 0.385188940 0.443997860 0.098921320 0.307328440 0.192298960 0.098905600 0.383475720 0.318040800 0.856638280 0.540999880 0.436442520 0.103343770 0.537597120 0.307480520 0.848590910 0.458856810 0.066348150 0.845326530 0.229692110 0.441931350 0.099611990 0.458595270 0.191604220 0.095152700 0.228939310 0.314069490 0.319863310 0.656227960 0.521314570 0.849377940 0.307933030 0.565238990 0.849329860 0.384209770 0.938669750 0.099176350 0.308787310 0.693713030 0.099957690 0.387150130 0.813518660 0.850202520 0.537335410 0.948332430 0.100991090 0.541663950 0.825327780 0.850875680 0.464031990 0.562395850 0.845349560 0.228933780 0.942393180 0.099741870 0.466126740 0.691627430 0.095493210 0.229946420 0.815165830 0.349077920 0.307573340 0.063294970 0.349391390 0.385194840 0.443309450 0.599075540 0.307680250 0.192315580 0.600019450 0.383646970 0.318641820 0.354480450 0.539208910 0.431278890 0.606853560 0.539362770 0.310295770 0.351930000 0.458779210 0.068195980 0.345186350 0.229469250 0.441742570 0.601380840 0.459670460 0.195166880 0.595326190 0.229287090 0.314122990 0.348781000 0.307803500 0.565023170 0.350253380 0.384377520 0.939352670 0.599011100 0.308302280 0.693094340 0.599648860 0.386335150 0.812850900 0.348679420 0.536626110 0.950911520 0.597562320 0.539297850 0.824959600 0.350212750 0.464107000 0.563352020 0.345444910 0.228918160 0.942553780 0.600924290 0.464610670 0.690995160 0.595318460 0.229633820 0.814999920 0.603970800 0.658687750 0.741181620 0.356996660 0.594410570 0.517849910 0.111769380 0.589998210 0.211013440 0.334405890 0.177968270 0.540702190 0.084071710 0.177117320 0.216023770 0.364291020 0.589183360 0.046414110 0.137545250 0.602936290 0.770932430 0.334217920 0.177255850 0.041012010 0.084417330 0.179161760 0.714259120 0.858072740 0.592926260 0.532960690 0.613896070 0.591225970 0.212531310 0.834173760 0.178261370 0.541057140 0.584455340 0.177510150 0.215951530 0.861841840 0.589992740 0.043971570 0.594147210 0.595845340 0.743654770 0.834352070 0.177286200 0.040872990 0.584280440 0.178670830 0.714578110 0.012378800 0.593422950 0.150099600 0.933390470 0.175167760 0.601330930 0.183084740 0.173761010 0.155811620 0.263451060 0.593579960 0.105470260 0.056818870 0.622527990 0.716597860 0.933306330 0.173891220 0.101135850 0.183915580 0.175658000 0.654332090 0.944242990 0.621093800 0.522984870 0.513838970 0.593949180 0.151669890 0.433513170 0.174737230 0.600991930 0.683414080 0.174092910 0.155712640 0.762669090 0.593936260 0.104703810 0.433240110 0.173959060 0.101237310 0.683633100 0.175399290 0.654444290 0.434512810 0.752204460 0.654299740 0.471956450 0.687471960 0.619545920 0.797299080 0.679267970 0.718814500 0.312041650 0.677843630 0.384005770 0.544712500 0.681503900 0.871059030 0.127529040 0.668928380 0.572176860 0.431799040 0.789538020 0.664964950 0.584424080 0.703577480 0.518339420 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) 0.84898732 0.30757843 0.06318607 0.84956963 0.38518894 0.44399786 0.09892132 0.30732844 0.19229896 0.09890560 0.38347572 0.31804080 0.85663828 0.54099988 0.43644252 0.10334377 0.53759712 0.30748052 0.84859091 0.45885681 0.06634815 0.84532653 0.22969211 0.44193135 0.09961199 0.45859527 0.19160422 0.09515270 0.22893931 0.31406949 0.31986331 0.65622796 0.52131457 0.84937794 0.30793303 0.56523899 0.84932986 0.38420977 0.93866975 0.09917635 0.30878731 0.69371303 0.09995769 0.38715013 0.81351866 0.85020252 0.53733541 0.94833243 0.10099109 0.54166395 0.82532778 0.85087568 0.46403199 0.56239585 0.84534956 0.22893378 0.94239318 0.09974187 0.46612674 0.69162743 0.09549321 0.22994642 0.81516583 0.34907792 0.30757334 0.06329497 0.34939139 0.38519484 0.44330945 0.59907554 0.30768025 0.19231558 0.60001945 0.38364697 0.31864182 0.35448045 0.53920891 0.43127889 0.60685356 0.53936277 0.31029577 0.35193000 0.45877921 0.06819598 0.34518635 0.22946925 0.44174257 0.60138084 0.45967046 0.19516688 0.59532619 0.22928709 0.31412299 0.34878100 0.30780350 0.56502317 0.35025338 0.38437752 0.93935267 0.59901110 0.30830228 0.69309434 0.59964886 0.38633515 0.81285090 0.34867942 0.53662611 0.95091152 0.59756232 0.53929785 0.82495960 0.35021275 0.46410700 0.56335202 0.34544491 0.22891816 0.94255378 0.60092429 0.46461067 0.69099516 0.59531846 0.22963382 0.81499992 0.60397080 0.65868775 0.74118162 0.35699666 0.59441057 0.51784991 0.11176938 0.58999821 0.21101344 0.33440589 0.17796827 0.54070219 0.08407171 0.17711732 0.21602377 0.36429102 0.58918336 0.04641411 0.13754525 0.60293629 0.77093243 0.33421792 0.17725585 0.04101201 0.08441733 0.17916176 0.71425912 0.85807274 0.59292626 0.53296069 0.61389607 0.59122597 0.21253131 0.83417376 0.17826137 0.54105714 0.58445534 0.17751015 0.21595153 0.86184184 0.58999274 0.04397157 0.59414721 0.59584534 0.74365477 0.83435207 0.17728620 0.04087299 0.58428044 0.17867083 0.71457811 0.01237880 0.59342295 0.15009960 0.93339047 0.17516776 0.60133093 0.18308474 0.17376101 0.15581162 0.26345106 0.59357996 0.10547026 0.05681887 0.62252799 0.71659786 0.93330633 0.17389122 0.10113585 0.18391558 0.17565800 0.65433209 0.94424299 0.62109380 0.52298487 0.51383897 0.59394918 0.15166989 0.43351317 0.17473723 0.60099193 0.68341408 0.17409291 0.15571264 0.76266909 0.59393626 0.10470381 0.43324011 0.17395906 0.10123731 0.68363310 0.17539929 0.65444429 0.43451281 0.75220446 0.65429974 0.47195645 0.68747196 0.61954592 0.79729908 0.67926797 0.71881450 0.31204165 0.67784363 0.38400577 0.54471250 0.68150390 0.87105903 0.12752904 0.66892838 0.57217686 0.43179904 0.78953802 0.66496495 0.58442408 0.70357748 0.51833942 position of ions in cartesian coordinates (Angst): 6.50587473 7.78979283 0.68476387 6.51033703 9.75537213 4.81172025 0.75804397 7.78346154 2.08399383 0.75792350 9.71198278 3.44669084 6.56450480 13.70147116 4.72984106 0.79193364 13.61529218 3.33224634 6.50283700 11.62109934 0.71903215 6.47782173 5.81722832 4.78932494 0.76333664 11.61447553 2.07646475 0.72916466 5.79816275 3.40365272 2.45114453 16.61976056 5.64962154 6.50886809 7.79877350 6.12564190 6.50849965 9.73057348 10.17260813 0.75999829 7.82040917 7.51794847 0.76598577 9.80504162 8.81631323 6.51518693 13.60866406 10.27732511 0.77390482 13.71828953 8.94429174 6.52034542 11.75216699 6.09483005 6.47799821 5.79802270 10.21295991 0.76433192 11.80521904 7.49534628 0.73177402 5.82366902 8.83416404 2.67501901 7.78966392 0.68594405 2.67742116 9.75552156 4.80425977 4.59077577 7.79237155 2.08417394 4.59800905 9.71631989 3.45320425 2.71641914 13.65611270 4.67388146 4.65037952 13.66000939 3.36275594 2.69687478 11.61913403 0.73905757 2.64519752 5.81158412 4.78727908 4.60844152 11.64170600 2.11507422 4.56204413 5.80697070 3.40423251 2.67274368 7.79549300 6.12330300 2.68402668 9.73482195 10.18000912 4.59028196 7.80812520 7.51124357 4.59516918 9.78440128 8.80907654 2.67196526 13.59070019 10.30527538 4.57917981 13.65836521 8.94030167 2.68371532 11.75406670 6.10519231 2.64717889 5.79762710 10.21470038 4.60494293 11.76682275 7.48849421 4.56198489 5.81575205 8.83236603 4.62828864 16.68205769 8.03237792 2.73570111 15.05416098 5.61207412 0.85649994 14.94241267 2.28680751 2.56258578 4.50726000 5.85973022 0.64424992 4.48570867 2.34110576 2.79159852 14.92177561 0.50300178 1.05402301 15.27008507 8.35479519 2.56114534 4.48921711 0.44445782 0.64689844 4.53748657 7.74061179 6.57549721 15.01656905 5.77583357 4.70434697 14.97350716 2.30325706 6.39235694 4.51468311 5.86357690 4.47873972 4.49565756 2.34032288 6.60438020 14.94227413 0.47653134 4.55300948 15.09049825 8.05918009 6.39372335 4.48998576 0.44295122 4.47739944 4.52505317 7.74406877 0.09485998 15.02914832 1.62666839 7.15266451 4.43633372 6.51677963 1.40299667 4.40070609 1.68857104 2.01885182 15.03312478 1.14300863 0.43540868 15.76626838 7.76595732 7.15201974 4.40400382 1.09603550 1.40936348 4.44874964 7.09116699 7.23582846 15.72994580 5.66772301 3.93759941 15.04247572 1.64368603 3.32205477 4.42543003 6.51310580 5.23707044 4.40911186 1.68749836 5.84440950 15.04214851 1.13470241 3.31996229 4.40572195 1.09713505 5.23874881 4.44219750 7.09238293 3.32971511 19.05048059 7.09081640 3.61664947 17.41105235 6.71418022 6.10978258 17.20327646 7.78997963 2.39120637 17.16720334 4.16157037 4.17418636 17.25990407 9.43989318 0.97726779 16.94141394 6.20082940 3.30891922 19.99599780 7.20639805 4.47850017 17.81894397 5.61737906 -------------------------------------------------------------------------------------------------------- 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 810257. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9242. 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 2383 Maximum index for augmentation-charges 4214 (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) : 0.2095841E+04 (-0.1161199E+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 = 23442.01230896 -Hartree energ DENC = -37617.38190078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49796912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02113124 eigenvalues EBANDS = -539.35315860 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.84144035 eV energy without entropy = 2095.86257159 energy(sigma->0) = 2095.84848409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2237024E+04 (-0.2150103E+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 = 23442.01230896 -Hartree energ DENC = -37617.38190078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49796912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00470084 eigenvalues EBANDS = -2776.40327123 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.18284020 eV energy without entropy = -141.18754104 energy(sigma->0) = -141.18440714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3214584E+03 (-0.3183287E+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 = 23442.01230896 -Hartree energ DENC = -37617.38190078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49796912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00323385 eigenvalues EBANDS = -3097.86023451 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.64127047 eV energy without entropy = -462.64450432 energy(sigma->0) = -462.64234842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1207379E+02 (-0.1201541E+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 = 23442.01230896 -Hartree energ DENC = -37617.38190078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49796912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00344950 eigenvalues EBANDS = -3109.93423938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.71505969 eV energy without entropy = -474.71850919 energy(sigma->0) = -474.71620952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4482283E+00 (-0.4477776E+00) number of electron 325.9999969 magnetization augmentation part 11.8337187 magnetization Broyden mixing: rms(total) = 0.42134E+01 rms(broyden)= 0.42093E+01 rms(prec ) = 0.43678E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -37617.38190078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49796912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00345883 eigenvalues EBANDS = -3110.38247700 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.16328797 eV energy without entropy = -475.16674681 energy(sigma->0) = -475.16444092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2934242E+02 (-0.1257802E+02) number of electron 325.9999969 magnetization augmentation part 9.4969100 magnetization Broyden mixing: rms(total) = 0.24812E+01 rms(broyden)= 0.24803E+01 rms(prec ) = 0.25079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 1.0709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38009.74488967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35728015 PAW double counting = 19893.81970146 -19224.37626409 entropy T*S EENTRO = 0.00386137 eigenvalues EBANDS = -2707.77473666 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82086427 eV energy without entropy = -445.82472564 energy(sigma->0) = -445.82215139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1693786E+00 (-0.1605517E+01) number of electron 325.9999970 magnetization augmentation part 8.9328090 magnetization Broyden mixing: rms(total) = 0.10489E+01 rms(broyden)= 0.10487E+01 rms(prec ) = 0.10740E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1955 1.1955 1.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38078.20379760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.22491641 PAW double counting = 28249.28991735 -27579.90462011 entropy T*S EENTRO = 0.00329792 eigenvalues EBANDS = -2645.29413996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99024284 eV energy without entropy = -445.99354075 energy(sigma->0) = -445.99134214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.5056834E+00 (-0.1852893E+00) number of electron 325.9999970 magnetization augmentation part 9.1593175 magnetization Broyden mixing: rms(total) = 0.45062E+00 rms(broyden)= 0.45058E+00 rms(prec ) = 0.46415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 1.0382 1.0382 2.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38092.44366723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.09796821 PAW double counting = 31543.82866440 -30874.19237501 entropy T*S EENTRO = 0.00316863 eigenvalues EBANDS = -2632.67250165 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48455948 eV energy without entropy = -445.48772810 energy(sigma->0) = -445.48561569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5313222E-01 (-0.5280390E-01) number of electron 325.9999970 magnetization augmentation part 9.2166045 magnetization Broyden mixing: rms(total) = 0.85655E-01 rms(broyden)= 0.85624E-01 rms(prec ) = 0.90968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 2.4990 1.0912 1.0912 1.0393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38139.99915758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27546647 PAW double counting = 34624.37933580 -33954.96311826 entropy T*S EENTRO = 0.00319284 eigenvalues EBANDS = -2589.02132969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43142726 eV energy without entropy = -445.43462010 energy(sigma->0) = -445.43249154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.8233251E-02 (-0.1308719E-01) number of electron 325.9999970 magnetization augmentation part 9.1746266 magnetization Broyden mixing: rms(total) = 0.51282E-01 rms(broyden)= 0.51241E-01 rms(prec ) = 0.54864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 2.4080 1.6632 0.9922 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38150.86699575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01558298 PAW double counting = 34998.06512842 -34328.60882423 entropy T*S EENTRO = 0.00318574 eigenvalues EBANDS = -2578.94192084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43966051 eV energy without entropy = -445.44284625 energy(sigma->0) = -445.44072242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.4313986E-02 (-0.2208740E-02) number of electron 325.9999970 magnetization augmentation part 9.1869172 magnetization Broyden mixing: rms(total) = 0.20007E-01 rms(broyden)= 0.19990E-01 rms(prec ) = 0.23565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 2.5291 1.9036 1.0175 1.0175 1.0423 1.0423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38150.18198928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89892008 PAW double counting = 34856.68453005 -34187.11522026 entropy T*S EENTRO = 0.00317279 eigenvalues EBANDS = -2579.62757103 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44397450 eV energy without entropy = -445.44714728 energy(sigma->0) = -445.44503209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2416443E-02 (-0.5500721E-03) number of electron 325.9999970 magnetization augmentation part 9.1895741 magnetization Broyden mixing: rms(total) = 0.11915E-01 rms(broyden)= 0.11911E-01 rms(prec ) = 0.15074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5093 2.8300 2.4532 0.9440 1.1159 1.1159 1.0529 1.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38152.92797299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06016509 PAW double counting = 34857.01181917 -34187.44164797 entropy T*S EENTRO = 0.00317162 eigenvalues EBANDS = -2577.04610902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44639094 eV energy without entropy = -445.44956256 energy(sigma->0) = -445.44744815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.2786795E-02 (-0.4100852E-03) number of electron 325.9999970 magnetization augmentation part 9.1833710 magnetization Broyden mixing: rms(total) = 0.75886E-02 rms(broyden)= 0.75803E-02 rms(prec ) = 0.96458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 2.6840 2.3321 1.0187 1.0187 1.0805 1.0805 0.9974 0.9974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.21698894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17009082 PAW double counting = 34834.56326700 -34164.98454385 entropy T*S EENTRO = 0.00316785 eigenvalues EBANDS = -2574.87835378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44917773 eV energy without entropy = -445.45234558 energy(sigma->0) = -445.45023368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6628887E-03 (-0.7560450E-04) number of electron 325.9999970 magnetization augmentation part 9.1868868 magnetization Broyden mixing: rms(total) = 0.52762E-02 rms(broyden)= 0.52738E-02 rms(prec ) = 0.75695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 2.7921 2.2306 1.5245 1.0087 1.0087 1.1066 1.1066 0.9767 0.7571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38154.96703936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15451642 PAW double counting = 34827.90703656 -34158.32891371 entropy T*S EENTRO = 0.00316808 eigenvalues EBANDS = -2575.11279178 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44984062 eV energy without entropy = -445.45300870 energy(sigma->0) = -445.45089665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1782453E-02 (-0.5589390E-04) number of electron 325.9999970 magnetization augmentation part 9.1866954 magnetization Broyden mixing: rms(total) = 0.32677E-02 rms(broyden)= 0.32646E-02 rms(prec ) = 0.51541E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 3.3165 2.4186 2.1705 0.9898 0.9898 1.0700 1.0700 1.1385 0.8570 0.7734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.57105739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18522090 PAW double counting = 34822.25250472 -34152.68527676 entropy T*S EENTRO = 0.00316809 eigenvalues EBANDS = -2574.53036581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45162307 eV energy without entropy = -445.45479117 energy(sigma->0) = -445.45267911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2482699E-02 (-0.4152955E-04) number of electron 325.9999970 magnetization augmentation part 9.1873848 magnetization Broyden mixing: rms(total) = 0.33646E-02 rms(broyden)= 0.33632E-02 rms(prec ) = 0.40542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5202 3.8071 2.5610 2.3646 0.9686 0.9686 1.0456 1.0456 1.0997 1.0997 0.8972 0.8643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.86672075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19202167 PAW double counting = 34810.11397383 -34140.54656235 entropy T*S EENTRO = 0.00316696 eigenvalues EBANDS = -2574.24416830 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45410577 eV energy without entropy = -445.45727274 energy(sigma->0) = -445.45516143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1077232E-02 (-0.2848019E-04) number of electron 325.9999970 magnetization augmentation part 9.1887995 magnetization Broyden mixing: rms(total) = 0.22236E-02 rms(broyden)= 0.22218E-02 rms(prec ) = 0.26325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4909 3.9656 2.4959 2.4959 1.0737 1.0737 1.0640 1.0640 1.0416 1.0416 0.9986 0.7884 0.7884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.79885401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19029747 PAW double counting = 34812.77773552 -34143.20915463 entropy T*S EENTRO = 0.00316695 eigenvalues EBANDS = -2574.31255746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45518301 eV energy without entropy = -445.45834995 energy(sigma->0) = -445.45623865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4785342E-03 (-0.1546411E-04) number of electron 325.9999970 magnetization augmentation part 9.1886476 magnetization Broyden mixing: rms(total) = 0.19434E-02 rms(broyden)= 0.19412E-02 rms(prec ) = 0.22117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5685 4.7844 2.7016 2.2956 1.5062 1.0199 1.0199 1.0054 1.0054 1.1489 1.0969 1.0969 0.8545 0.8545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.70758489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19125158 PAW double counting = 34820.65027366 -34151.08163163 entropy T*S EENTRO = 0.00316693 eigenvalues EBANDS = -2574.40532035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45566154 eV energy without entropy = -445.45882847 energy(sigma->0) = -445.45671718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.3648600E-03 (-0.4297859E-05) number of electron 325.9999970 magnetization augmentation part 9.1883138 magnetization Broyden mixing: rms(total) = 0.15517E-02 rms(broyden)= 0.15515E-02 rms(prec ) = 0.17112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6891 6.1686 3.0197 2.4134 2.2905 1.0422 1.0422 0.9439 0.9439 0.9920 0.9920 0.9956 0.9956 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.58541467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18977111 PAW double counting = 34824.83812139 -34155.26955234 entropy T*S EENTRO = 0.00316702 eigenvalues EBANDS = -2574.52630208 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45602640 eV energy without entropy = -445.45919342 energy(sigma->0) = -445.45708207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.1777792E-03 (-0.3771065E-05) number of electron 325.9999970 magnetization augmentation part 9.1882101 magnetization Broyden mixing: rms(total) = 0.83115E-03 rms(broyden)= 0.83074E-03 rms(prec ) = 0.91608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6817 6.5406 3.0667 2.4189 2.3238 1.0756 1.0756 0.9691 0.9691 1.0272 1.0272 1.0949 1.0949 0.8861 0.8861 0.7695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.42336157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18759547 PAW double counting = 34827.88692261 -34158.31815704 entropy T*S EENTRO = 0.00316720 eigenvalues EBANDS = -2574.68655401 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45620418 eV energy without entropy = -445.45937138 energy(sigma->0) = -445.45725991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) :-0.4848283E-04 (-0.1527926E-05) number of electron 325.9999970 magnetization augmentation part 9.1880240 magnetization Broyden mixing: rms(total) = 0.43159E-03 rms(broyden)= 0.43104E-03 rms(prec ) = 0.50224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6605 6.7278 3.1024 2.3791 2.3791 1.1046 1.1046 1.1880 1.1880 1.0465 1.0465 0.9547 0.9547 0.9034 0.9034 0.7923 0.7923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.34120342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18681417 PAW double counting = 34826.56724775 -34156.99837124 entropy T*S EENTRO = 0.00316722 eigenvalues EBANDS = -2574.76809030 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45625266 eV energy without entropy = -445.45941988 energy(sigma->0) = -445.45730840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.3085795E-04 (-0.3977594E-06) number of electron 325.9999970 magnetization augmentation part 9.1880810 magnetization Broyden mixing: rms(total) = 0.30667E-03 rms(broyden)= 0.30656E-03 rms(prec ) = 0.36972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7096 7.2380 3.2162 2.4960 2.3847 1.8773 1.0646 1.0646 0.9785 0.9785 1.0489 1.0489 1.0256 1.0256 0.9673 0.9673 0.8410 0.8410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.26944726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18569639 PAW double counting = 34825.06426085 -34155.49493506 entropy T*S EENTRO = 0.00316721 eigenvalues EBANDS = -2574.83920882 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45628352 eV energy without entropy = -445.45945073 energy(sigma->0) = -445.45733926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.3960087E-04 (-0.3121656E-06) number of electron 325.9999970 magnetization augmentation part 9.1880992 magnetization Broyden mixing: rms(total) = 0.27275E-03 rms(broyden)= 0.27267E-03 rms(prec ) = 0.30547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7484 7.4860 3.5946 2.6785 2.3415 2.3415 1.0936 1.0936 1.1770 1.1770 0.9584 0.9584 1.0149 1.0149 0.9650 0.9650 0.9486 0.8311 0.8311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.17369219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18571674 PAW double counting = 34823.73934293 -34154.17022568 entropy T*S EENTRO = 0.00316719 eigenvalues EBANDS = -2574.93481527 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45632312 eV energy without entropy = -445.45949031 energy(sigma->0) = -445.45737885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.1774027E-04 (-0.2295498E-06) number of electron 325.9999970 magnetization augmentation part 9.1880568 magnetization Broyden mixing: rms(total) = 0.16852E-03 rms(broyden)= 0.16841E-03 rms(prec ) = 0.18659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7083 7.5804 3.8143 2.7637 2.3479 2.3479 1.0798 1.0798 1.2075 1.2075 0.9432 0.9432 1.0307 1.0307 0.9601 0.9398 0.9398 0.8002 0.8002 0.6418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.11579399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18574216 PAW double counting = 34823.60965507 -34154.04098372 entropy T*S EENTRO = 0.00316715 eigenvalues EBANDS = -2574.99231070 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45634086 eV energy without entropy = -445.45950801 energy(sigma->0) = -445.45739658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.6494094E-05 (-0.1662384E-06) number of electron 325.9999970 magnetization augmentation part 9.1880568 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23442.01230896 -Hartree energ DENC = -38155.08803965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18554563 PAW double counting = 34823.63690853 -34154.06813366 entropy T*S EENTRO = 0.00316714 eigenvalues EBANDS = -2575.01997850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45634736 eV energy without entropy = -445.45951449 energy(sigma->0) = -445.45740307 -------------------------------------------------------------------------------------------------------- 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 -89.2749 2 -89.3111 3 -89.2715 4 -89.2858 5 -89.6362 6 -89.5924 7 -89.1889 8 -89.6350 9 -89.1926 10 -89.6288 11 -91.5913 12 -89.2408 13 -89.2933 14 -89.2608 15 -89.3679 16 -89.5332 17 -89.5735 18 -89.3079 19 -89.6232 20 -89.3502 21 -89.6363 22 -89.2707 23 -89.3406 24 -89.2750 25 -89.2836 26 -89.8230 27 -89.5807 28 -89.1470 29 -89.6414 30 -89.1929 31 -89.6294 32 -89.2509 33 -89.2934 34 -89.2514 35 -89.3450 36 -89.4712 37 -89.7906 38 -89.3635 39 -89.6230 40 -89.3614 41 -89.6339 42 -91.4319 43 -77.0119 44 -76.4478 45 -76.4472 46 -76.4459 47 -76.3677 48 -76.3160 49 -76.4464 50 -76.4506 51 -76.4670 52 -76.4296 53 -76.4382 54 -76.4443 55 -76.4318 56 -76.9197 57 -76.4468 58 -76.4411 59 -39.6437 60 -39.7530 61 -39.7835 62 -39.6030 63 -40.2158 64 -39.7815 65 -39.7583 66 -40.5581 67 -39.5767 68 -39.7630 69 -39.7812 70 -39.6447 71 -39.7831 72 -39.7500 73 -39.4190 74 -71.2198 75 -81.5719 76 -81.4817 77 -81.3401 78 -82.1093 79 -79.0675 80 -82.1721 E-fermi : -0.0408 XC(G=0): -5.5267 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.6892 2.00000 2 -26.3722 2.00000 3 -25.9311 2.00000 4 -25.5798 2.00000 5 -25.3756 2.00000 6 -23.4819 2.00000 7 -21.2229 2.00000 8 -21.1781 2.00000 9 -21.1416 2.00000 10 -21.1346 2.00000 11 -20.9808 2.00000 12 -20.7331 2.00000 13 -20.6468 2.00000 14 -20.6452 2.00000 15 -20.6441 2.00000 16 -20.6412 2.00000 17 -20.6404 2.00000 18 -20.6161 2.00000 19 -20.4588 2.00000 20 -20.2062 2.00000 21 -20.1458 2.00000 22 -20.0679 2.00000 23 -16.5649 2.00000 24 -11.8506 2.00000 25 -11.2622 2.00000 26 -11.1321 2.00000 27 -10.7898 2.00000 28 -10.7694 2.00000 29 -10.6338 2.00000 30 -10.3913 2.00000 31 -10.3300 2.00000 32 -10.2017 2.00000 33 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2.00000 86 -5.8790 2.00000 87 -5.8492 2.00000 88 -5.7650 2.00000 89 -5.7202 2.00000 90 -5.6344 2.00000 91 -5.4352 2.00000 92 -5.3448 2.00000 93 -5.3122 2.00000 94 -5.2062 2.00000 95 -5.1890 2.00000 96 -5.1408 2.00000 97 -5.0649 2.00000 98 -5.0386 2.00000 99 -4.9151 2.00000 100 -4.8101 2.00000 101 -4.7536 2.00000 102 -4.7108 2.00000 103 -4.5932 2.00000 104 -4.5484 2.00000 105 -4.4748 2.00000 106 -4.4668 2.00000 107 -4.4388 2.00000 108 -4.3680 2.00000 109 -4.3049 2.00000 110 -4.2358 2.00000 111 -4.1923 2.00000 112 -4.1734 2.00000 113 -4.1388 2.00000 114 -4.1296 2.00000 115 -4.1101 2.00000 116 -4.0505 2.00000 117 -4.0200 2.00000 118 -3.9523 2.00000 119 -3.9404 2.00000 120 -3.8523 2.00000 121 -3.8201 2.00000 122 -3.6978 2.00000 123 -3.6442 2.00000 124 -3.5693 2.00000 125 -3.5560 2.00000 126 -3.3721 2.00000 127 -3.2850 2.00000 128 -3.2324 2.00000 129 -3.2249 2.00000 130 -3.2192 2.00000 131 -3.2019 2.00000 132 -3.1829 2.00000 133 -3.0936 2.00000 134 -3.0524 2.00000 135 -3.0159 2.00000 136 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-.151E+02 -.227E-03 -.846E-03 0.436E-03 0.402E+02 -.846E+03 -.610E+02 -.414E+02 0.897E+03 0.673E+02 0.110E+01 -.509E+02 -.622E+01 0.901E-04 -.756E-03 -.697E-04 -.235E+03 -.844E+03 0.314E+03 0.262E+03 0.860E+03 -.345E+03 -.265E+02 -.161E+02 0.312E+02 0.500E-03 -.928E-03 -.395E-03 ----------------------------------------------------------------------------------------------- -.645E+02 0.345E+02 0.277E+02 -.568E-13 -.239E-11 -.284E-12 0.645E+02 -.345E+02 -.277E+02 0.121E-02 -.408E-02 -.410E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50587 7.78979 0.68476 0.007333 0.005143 0.013108 6.51034 9.75537 4.81172 0.013068 -0.000505 0.013214 0.75804 7.78346 2.08399 0.006092 0.019304 -0.004938 0.75792 9.71198 3.44669 0.009678 0.010485 0.002425 6.56450 13.70147 4.72984 0.018280 0.009212 0.077443 0.79193 13.61529 3.33225 -0.052046 0.006526 -0.081403 6.50284 11.62110 0.71903 0.032700 0.013193 -0.017973 6.47782 5.81723 4.78932 -0.000877 -0.009098 0.015824 0.76334 11.61448 2.07646 0.007147 0.001830 0.030435 0.72916 5.79816 3.40365 -0.001469 -0.007089 -0.011584 2.45114 16.61976 5.64962 -0.091910 0.026850 0.008957 6.50887 7.79877 6.12564 0.000262 0.011097 0.010313 6.50850 9.73057 10.17261 0.007541 -0.002977 -0.006200 0.76000 7.82041 7.51795 0.005805 0.032805 -0.005913 0.76599 9.80504 8.81631 0.008911 0.036489 -0.033163 6.51519 13.60866 10.27733 -0.044618 0.074357 0.028098 0.77390 13.71829 8.94429 0.141679 0.362607 -0.060622 6.52035 11.75217 6.09483 0.001112 -0.034945 0.059025 6.47800 5.79802 10.21296 -0.001924 -0.008525 0.014408 0.76433 11.80522 7.49535 0.004070 -0.037753 -0.039172 0.73177 5.82367 8.83416 -0.000063 -0.003027 -0.014588 2.67502 7.78966 0.68594 -0.000993 0.009818 0.008455 2.67742 9.75552 4.80426 -0.018045 0.044394 0.028731 4.59078 7.79237 2.08417 -0.001348 0.009308 -0.003271 4.59801 9.71632 3.45320 -0.006958 0.037924 -0.008925 2.71642 13.65611 4.67388 -0.028390 -0.124062 -0.001227 4.65038 13.66001 3.36276 0.068148 -0.032596 -0.130311 2.69687 11.61913 0.73906 -0.000821 -0.044703 0.025504 2.64520 5.81158 4.78728 0.000649 0.002930 0.015001 4.60844 11.64171 2.11507 0.014332 -0.015187 -0.034222 4.56204 5.80697 3.40423 -0.000997 -0.016724 -0.008918 2.67274 7.79549 6.12330 0.003547 0.040466 -0.002023 2.68403 9.73482 10.18001 -0.007734 -0.010107 -0.001613 4.59028 7.80813 7.51124 -0.000402 0.009929 -0.009797 4.59517 9.78440 8.80908 -0.012688 -0.006389 0.005312 2.67197 13.59070 10.30528 0.111304 -0.004922 0.086008 4.57918 13.65837 8.94030 0.002610 -0.072373 0.035276 2.68372 11.75407 6.10519 -0.017080 -0.060827 0.043306 2.64718 5.79763 10.21470 0.000498 -0.008328 0.013423 4.60494 11.76682 7.48849 -0.019104 -0.015041 -0.036700 4.56198 5.81575 8.83237 -0.001005 -0.006472 -0.018031 4.62829 16.68206 8.03238 -0.110966 0.340210 -0.159785 2.73570 15.05416 5.61207 -0.094444 -0.465056 0.066652 0.85650 14.94241 2.28681 -0.008443 -0.004772 0.060306 2.56259 4.50726 5.85973 0.007664 0.022070 -0.012533 0.64425 4.48571 2.34111 0.006833 0.011480 0.013875 2.79160 14.92178 0.50300 -0.017493 -0.029693 -0.027631 1.05402 15.27009 8.35480 -0.325882 -0.072704 -0.414567 2.56115 4.48922 0.44446 0.007023 0.011293 -0.010897 0.64690 4.53749 7.74061 0.007850 0.009960 0.014219 6.57550 15.01657 5.77583 0.040040 -0.007407 -0.037939 4.70435 14.97351 2.30326 -0.008278 -0.015035 0.045850 6.39236 4.51468 5.86358 0.007015 0.009601 -0.013495 4.47874 4.49566 2.34032 0.005857 0.009638 0.011826 6.60438 14.94227 0.47653 -0.034283 0.010731 -0.008521 4.55301 15.09050 8.05918 -0.072935 -0.273477 -0.081112 6.39372 4.48999 0.44295 0.005429 0.009699 -0.011412 4.47740 4.52505 7.74407 0.008336 0.010311 0.014026 0.09486 15.02915 1.62667 -0.007729 -0.027717 0.011585 7.15266 4.43633 6.51678 -0.001202 0.008030 -0.000828 1.40300 4.40071 1.68857 -0.000890 0.008040 0.000183 2.01885 15.03312 1.14301 0.009257 0.013990 0.009648 0.43541 15.76627 7.76596 0.184443 -0.464235 0.530596 7.15202 4.40400 1.09604 -0.000426 0.007868 -0.001225 1.40936 4.44875 7.09117 -0.001351 0.008469 0.001393 7.23583 15.72995 5.66772 -0.188317 -0.072817 -0.129055 3.93760 15.04248 1.64369 -0.002963 -0.020810 0.021523 3.32205 4.42543 6.51311 0.000687 0.012675 -0.000990 5.23707 4.40911 1.68750 -0.000655 0.009008 0.000145 5.84441 15.04215 1.13470 -0.005867 -0.004746 0.001761 3.31996 4.40572 1.09714 -0.001112 0.007288 0.000471 5.23875 4.44220 7.09238 -0.000179 0.006070 0.001170 3.32972 19.05048 7.09082 -0.091354 -0.257096 0.047854 3.61665 17.41105 6.71418 -0.267662 -0.384500 0.405131 6.10978 17.20328 7.78998 0.043049 0.046737 -0.134545 2.39121 17.16720 4.16157 0.191636 0.300343 0.098324 4.17419 17.25990 9.43989 -0.240188 0.148946 -0.195280 0.97727 16.94141 6.20083 -0.183546 0.056386 0.120207 3.30892 19.99600 7.20640 -0.060721 0.541830 0.100436 4.47850 17.81894 5.61738 1.045474 0.236372 -0.341041 ----------------------------------------------------------------------------------- total drift: 0.037509 0.022838 0.027764 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4563473551 eV energy without entropy= -445.4595144917 energy(sigma->0) = -445.45740307 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.927 0.057 1.707 2 0.722 0.930 0.062 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.719 5 0.705 0.922 0.154 1.780 6 0.707 0.930 0.150 1.787 7 0.724 0.943 0.060 1.726 8 0.706 0.915 0.147 1.768 9 0.723 0.943 0.060 1.726 10 0.706 0.917 0.147 1.770 11 0.631 0.958 0.493 2.081 12 0.724 0.929 0.058 1.710 13 0.722 0.934 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.919 0.060 1.701 16 0.709 0.929 0.149 1.787 17 0.705 0.917 0.153 1.776 18 0.723 0.926 0.057 1.706 19 0.706 0.917 0.148 1.771 20 0.723 0.917 0.055 1.696 21 0.706 0.915 0.147 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 0.935 0.063 1.720 26 0.708 0.916 0.151 1.775 27 0.708 0.928 0.150 1.787 28 0.723 0.947 0.061 1.731 29 0.706 0.915 0.147 1.768 30 0.723 0.941 0.059 1.724 31 0.706 0.916 0.147 1.770 32 0.724 0.927 0.057 1.708 33 0.722 0.932 0.062 1.716 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.708 36 0.709 0.935 0.150 1.793 37 0.707 0.911 0.151 1.768 38 0.722 0.924 0.057 1.702 39 0.706 0.917 0.148 1.771 40 0.722 0.923 0.057 1.702 41 0.706 0.915 0.147 1.769 42 0.626 0.950 0.487 2.062 43 1.238 2.977 0.006 4.221 44 1.247 2.933 0.009 4.189 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.934 0.009 4.190 48 1.246 2.925 0.009 4.181 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.935 0.010 4.190 52 1.247 2.932 0.009 4.188 53 1.247 2.931 0.009 4.187 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.977 0.005 4.219 57 1.247 2.931 0.009 4.187 58 1.247 2.931 0.009 4.187 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.146 0.005 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.149 0.006 0.000 0.156 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.141 0.008 0.001 0.149 74 0.998 2.041 0.020 3.060 75 1.474 3.752 0.006 5.232 76 1.476 3.749 0.006 5.230 77 1.476 3.746 0.006 5.228 78 1.473 3.758 0.005 5.237 79 1.471 3.752 0.008 5.231 80 1.494 3.643 0.010 5.147 -------------------------------------------------- tot 61.80 110.46 4.99 177.25 total amount of memory used by VASP MPI-rank0 810257. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9242. 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): 713.523 User time (sec): 711.803 System time (sec): 1.720 Elapsed time (sec): 713.612 Maximum memory used (kb): 1574752. Average memory used (kb): N/A Minor page faults: 158367 Major page faults: 0 Voluntary context switches: 7789