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 18:31:38 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 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36 5 0.855 0.541 0.437- 51 1.68 27 2.35 6 2.36 18 2.38 6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.36 9 2.36 7 0.850 0.459 0.065- 13 2.35 9 2.36 30 2.36 16 2.38 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.459 0.192- 4 2.35 28 2.35 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.327 0.655 0.517- 76 1.58 43 1.59 78 1.61 74 1.78 12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39 13 0.849 0.384 0.938- 7 2.35 35 2.35 15 2.35 1 2.37 14 0.099 0.309 0.693- 12 2.36 32 2.37 15 2.37 21 2.40 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39 16 0.849 0.538 0.947- 55 1.69 37 2.36 17 2.37 7 2.38 17 0.104 0.542 0.824- 48 1.67 36 2.33 16 2.37 20 2.40 18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.39 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39 23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.38 24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.36 26 0.354 0.537 0.430- 43 1.71 6 2.34 27 2.34 38 2.37 27 0.607 0.538 0.309- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.351 0.458 0.068- 33 2.34 36 2.35 9 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 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 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 12 2.36 32 2.37 35 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39 36 0.349 0.536 0.952- 47 1.68 17 2.33 37 2.34 28 2.35 37 0.596 0.540 0.824- 56 1.70 36 2.34 16 2.36 40 2.39 38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.37 23 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.600 0.465 0.691- 38 2.36 18 2.36 35 2.39 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.609 0.659 0.736- 77 1.58 75 1.60 56 1.60 74 1.76 43 0.353 0.592 0.521- 11 1.59 26 1.71 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.139 0.601 0.759- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.852 0.594 0.529- 66 0.97 5 1.68 52 0.613 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 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.589 0.596 0.741- 42 1.60 37 1.70 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.593 0.106- 47 1.01 63 0.036 0.620 0.731- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.941 0.621 0.518- 51 0.97 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.423 0.756 0.663- 79 0.93 74 0.482 0.686 0.615- 80 1.46 42 1.76 11 1.78 75 0.805 0.679 0.718- 42 1.60 76 0.342 0.680 0.383- 11 1.58 77 0.544 0.684 0.862- 42 1.58 78 0.135 0.671 0.562- 11 1.61 79 0.414 0.791 0.682- 73 0.93 80 0.604 0.714 0.535- 74 1.46 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) 0.848658080 0.307390490 0.063644960 0.849436360 0.385151870 0.443955720 0.098623450 0.307265070 0.192315860 0.098748360 0.383436950 0.318230250 0.855198950 0.540535800 0.436578100 0.102765350 0.537433470 0.307685950 0.849715050 0.458943590 0.064986370 0.845139280 0.229512040 0.442020750 0.099492070 0.458578490 0.191637340 0.094980050 0.228751050 0.314060400 0.326834590 0.654884600 0.516550820 0.849064420 0.307870390 0.565291490 0.849250510 0.383854760 0.938358580 0.099029800 0.308551390 0.693265700 0.099697080 0.386881870 0.813358680 0.849455170 0.538166370 0.947051760 0.104150090 0.542348270 0.824038060 0.850525000 0.463815600 0.563784970 0.845053810 0.228727930 0.942545840 0.098960120 0.465911450 0.692428960 0.095218780 0.229614340 0.815127410 0.348756590 0.307419280 0.063678710 0.348765870 0.385407270 0.443570430 0.598688560 0.307406730 0.192355700 0.599532240 0.383533550 0.318695720 0.354351850 0.537269510 0.430399960 0.607098980 0.538329190 0.308693720 0.350810530 0.458362410 0.067695960 0.345034630 0.229377280 0.441841070 0.601178560 0.459090420 0.193104400 0.595102820 0.228973610 0.314186180 0.348655500 0.307893520 0.564884510 0.349698580 0.384001210 0.938972990 0.598731870 0.308220540 0.692793030 0.599234040 0.386146150 0.813168520 0.348885520 0.536487340 0.951512970 0.595660230 0.539525640 0.824326670 0.348993820 0.463676580 0.564785560 0.345183920 0.228711800 0.942666300 0.600008920 0.464503420 0.690803920 0.595046890 0.229463560 0.814937140 0.608707610 0.659100630 0.735617460 0.352785080 0.592456460 0.520738760 0.111265030 0.590208960 0.212565170 0.334298140 0.177917730 0.540785360 0.083988370 0.176925340 0.216171070 0.363362920 0.589106670 0.046073560 0.138932730 0.600914230 0.758666020 0.334121250 0.177015390 0.040890600 0.084353540 0.178713010 0.714638680 0.851840210 0.593638740 0.528919690 0.613247220 0.590884450 0.213110580 0.834120550 0.178126440 0.541129500 0.584295410 0.177204900 0.216147720 0.860877180 0.590251170 0.044158080 0.589498790 0.596120960 0.740805320 0.834200190 0.177045750 0.040784950 0.584195730 0.178430050 0.714851220 0.012274650 0.593069340 0.151140700 0.933238760 0.175082010 0.601527800 0.182862250 0.173662980 0.155787930 0.263336090 0.593453260 0.105610830 0.036273970 0.619801050 0.730730530 0.933043110 0.173772310 0.101199220 0.183635930 0.175415720 0.654427690 0.940678740 0.620690470 0.518305670 0.513293230 0.593314270 0.152287360 0.433343980 0.174763960 0.601186950 0.683111520 0.173913950 0.155733020 0.761956300 0.593803140 0.105153620 0.432976970 0.173799300 0.101290350 0.683415930 0.175257970 0.654550760 0.423176080 0.755556510 0.662547110 0.481755700 0.685589540 0.615337750 0.805419180 0.678540710 0.717568330 0.341758970 0.679685090 0.382748400 0.544051910 0.683611500 0.861657510 0.134551240 0.671145330 0.562019400 0.414481160 0.791220320 0.682050620 0.603900720 0.713799910 0.535344660 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) 0.84865808 0.30739049 0.06364496 0.84943636 0.38515187 0.44395572 0.09862345 0.30726507 0.19231586 0.09874836 0.38343695 0.31823025 0.85519895 0.54053580 0.43657810 0.10276535 0.53743347 0.30768595 0.84971505 0.45894359 0.06498637 0.84513928 0.22951204 0.44202075 0.09949207 0.45857849 0.19163734 0.09498005 0.22875105 0.31406040 0.32683459 0.65488460 0.51655082 0.84906442 0.30787039 0.56529149 0.84925051 0.38385476 0.93835858 0.09902980 0.30855139 0.69326570 0.09969708 0.38688187 0.81335868 0.84945517 0.53816637 0.94705176 0.10415009 0.54234827 0.82403806 0.85052500 0.46381560 0.56378497 0.84505381 0.22872793 0.94254584 0.09896012 0.46591145 0.69242896 0.09521878 0.22961434 0.81512741 0.34875659 0.30741928 0.06367871 0.34876587 0.38540727 0.44357043 0.59868856 0.30740673 0.19235570 0.59953224 0.38353355 0.31869572 0.35435185 0.53726951 0.43039996 0.60709898 0.53832919 0.30869372 0.35081053 0.45836241 0.06769596 0.34503463 0.22937728 0.44184107 0.60117856 0.45909042 0.19310440 0.59510282 0.22897361 0.31418618 0.34865550 0.30789352 0.56488451 0.34969858 0.38400121 0.93897299 0.59873187 0.30822054 0.69279303 0.59923404 0.38614615 0.81316852 0.34888552 0.53648734 0.95151297 0.59566023 0.53952564 0.82432667 0.34899382 0.46367658 0.56478556 0.34518392 0.22871180 0.94266630 0.60000892 0.46450342 0.69080392 0.59504689 0.22946356 0.81493714 0.60870761 0.65910063 0.73561746 0.35278508 0.59245646 0.52073876 0.11126503 0.59020896 0.21256517 0.33429814 0.17791773 0.54078536 0.08398837 0.17692534 0.21617107 0.36336292 0.58910667 0.04607356 0.13893273 0.60091423 0.75866602 0.33412125 0.17701539 0.04089060 0.08435354 0.17871301 0.71463868 0.85184021 0.59363874 0.52891969 0.61324722 0.59088445 0.21311058 0.83412055 0.17812644 0.54112950 0.58429541 0.17720490 0.21614772 0.86087718 0.59025117 0.04415808 0.58949879 0.59612096 0.74080532 0.83420019 0.17704575 0.04078495 0.58419573 0.17843005 0.71485122 0.01227465 0.59306934 0.15114070 0.93323876 0.17508201 0.60152780 0.18286225 0.17366298 0.15578793 0.26333609 0.59345326 0.10561083 0.03627397 0.61980105 0.73073053 0.93304311 0.17377231 0.10119922 0.18363593 0.17541572 0.65442769 0.94067874 0.62069047 0.51830567 0.51329323 0.59331427 0.15228736 0.43334398 0.17476396 0.60118695 0.68311152 0.17391395 0.15573302 0.76195630 0.59380314 0.10515362 0.43297697 0.17379930 0.10129035 0.68341593 0.17525797 0.65455076 0.42317608 0.75555651 0.66254711 0.48175570 0.68558954 0.61533775 0.80541918 0.67854071 0.71756833 0.34175897 0.67968509 0.38274840 0.54405191 0.68361150 0.86165751 0.13455124 0.67114533 0.56201940 0.41448116 0.79122032 0.68205062 0.60390072 0.71379991 0.53534466 position of ions in cartesian coordinates (Angst): 6.50335173 7.78503303 0.68973698 6.50931577 9.75443329 4.81126357 0.75576136 7.78185662 2.08417698 0.75671856 9.71100088 3.44874396 6.55347507 13.68971778 4.73131038 0.78750115 13.61114755 3.33447264 6.51145140 11.62329715 0.70427419 6.47638682 5.81266783 4.79029379 0.76241768 11.61405055 2.07682368 0.72784162 5.79339484 3.40355421 2.50456615 16.58573836 5.59799554 6.50646556 7.79718707 6.12621085 6.50789158 9.72158242 10.16923590 0.75887526 7.81443421 7.51310064 0.76398869 9.79824762 8.81457949 6.50945991 13.62970912 10.26344616 0.79811255 13.73562076 8.93031471 6.51765813 11.74668665 6.10988430 6.47573185 5.79280930 10.21461433 0.75834130 11.79976656 7.50403267 0.72967103 5.81525870 8.83374768 2.67255662 7.78576217 0.69010274 2.67262774 9.76090160 4.80708808 4.58781030 7.78544433 2.08460873 4.59427551 9.71344739 3.45378838 2.71543366 13.60699506 4.66435627 4.65226019 13.63383273 3.34539410 2.68829617 11.60857807 0.73363872 2.64403487 5.80925487 4.78834655 4.60689142 11.62701580 2.09272259 4.56033242 5.79903144 3.40491732 2.67178196 7.79777287 6.12180030 2.67977519 9.72529144 10.17589443 4.58814219 7.80605504 7.50797819 4.59199037 9.77961462 8.81251868 2.67354463 13.58718567 10.31179345 4.56460391 13.66413426 8.93344245 2.67437454 11.74316580 6.12072796 2.64517890 5.79240079 10.21591979 4.59792835 11.76410652 7.48642169 4.55990382 5.81144001 8.83168567 4.66458729 16.69251438 7.97207767 2.70342735 15.00467080 5.64338133 0.85263505 14.94775016 2.30362401 2.56176008 4.50598001 5.86063155 0.64361128 4.48084655 2.34270209 2.78448639 14.91983335 0.49931115 1.06465540 15.21887397 8.22186091 2.56040455 4.48312717 0.44314206 0.64640961 4.52612143 7.74472518 6.52773671 15.03461346 5.73204020 4.69937477 14.96485776 2.30953476 6.39194919 4.51126584 5.86436109 4.47751416 4.48792674 2.34244904 6.59698792 14.94881918 0.47855259 4.51738818 15.09747866 8.02829986 6.39255948 4.48389607 0.44199711 4.47675030 4.51895513 7.74702853 0.09406187 15.02019272 1.63795106 7.15150194 4.43416200 6.51891317 1.40129171 4.39822336 1.68831430 2.01797079 15.02991595 1.14453202 0.27797106 15.69720535 7.91911674 7.15000266 4.40099228 1.09672226 1.40722050 4.44261361 7.09220303 7.20851525 15.71973098 5.61701331 3.93341735 15.02639586 1.65037772 3.32075825 4.42610700 6.51521929 5.23475189 4.40457948 1.68771923 5.83894732 15.03877708 1.13957712 3.31794582 4.40167583 1.09770986 5.23708461 4.43861840 7.09353677 3.24284062 19.13537528 7.18019529 3.69174210 17.36337781 6.66857518 6.17200772 17.18485773 7.77647456 2.61893316 17.21384053 4.14794393 4.16912419 17.31328157 9.33800647 1.03107961 16.99756086 6.09075036 3.17621058 20.03860407 7.39155990 4.62775161 18.07783928 5.80166927 -------------------------------------------------------------------------------------------------------- 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 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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 2362 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101291E+04 (-0.1160536E+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 = 23134.54873695 -Hartree energ DENC = -37309.07818591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34777243 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02382031 eigenvalues EBANDS = -534.59047292 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.29138312 eV energy without entropy = 2101.31520343 energy(sigma->0) = 2101.29932322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2239598E+04 (-0.2148451E+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 = 23134.54873695 -Hartree energ DENC = -37309.07818591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34777243 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00348568 eigenvalues EBANDS = -2774.21603964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.30687761 eV energy without entropy = -138.31036329 energy(sigma->0) = -138.30803950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3240971E+03 (-0.3208866E+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 = 23134.54873695 -Hartree energ DENC = -37309.07818591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34777243 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00326433 eigenvalues EBANDS = -3098.31290013 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.40395945 eV energy without entropy = -462.40722378 energy(sigma->0) = -462.40504756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1246765E+02 (-0.1240237E+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 = 23134.54873695 -Hartree energ DENC = -37309.07818591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34777243 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00356099 eigenvalues EBANDS = -3110.78084205 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.87160471 eV energy without entropy = -474.87516570 energy(sigma->0) = -474.87279171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4704003E+00 (-0.4699189E+00) number of electron 325.9999953 magnetization augmentation part 11.8341414 magnetization Broyden mixing: rms(total) = 0.42180E+01 rms(broyden)= 0.42140E+01 rms(prec ) = 0.43723E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37309.07818591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34777243 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00357376 eigenvalues EBANDS = -3111.25125512 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.34200501 eV energy without entropy = -475.34557877 energy(sigma->0) = -475.34319627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2930873E+02 (-0.1259595E+02) number of electron 325.9999961 magnetization augmentation part 9.5002392 magnetization Broyden mixing: rms(total) = 0.24878E+01 rms(broyden)= 0.24869E+01 rms(prec ) = 0.25142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0691 1.0691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37702.74791856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24373733 PAW double counting = 19903.20643780 -19233.76024586 entropy T*S EENTRO = 0.00400917 eigenvalues EBANDS = -2707.40990945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.03327842 eV energy without entropy = -446.03728759 energy(sigma->0) = -446.03461481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1554909E+00 (-0.1571474E+01) number of electron 325.9999961 magnetization augmentation part 8.9420846 magnetization Broyden mixing: rms(total) = 0.10525E+01 rms(broyden)= 0.10523E+01 rms(prec ) = 0.10773E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1965 1.1965 1.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37771.39889254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.12060702 PAW double counting = 28268.35734718 -27598.98863196 entropy T*S EENTRO = 0.00336298 eigenvalues EBANDS = -2644.71317313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.18876929 eV energy without entropy = -446.19213228 energy(sigma->0) = -446.18989029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4974075E+00 (-0.1832067E+00) number of electron 325.9999961 magnetization augmentation part 9.1613795 magnetization Broyden mixing: rms(total) = 0.44960E+00 rms(broyden)= 0.44956E+00 rms(prec ) = 0.46290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 1.0400 1.0400 2.3385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37786.87518015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.08443063 PAW double counting = 31645.09881879 -30975.49803487 entropy T*S EENTRO = 0.00321325 eigenvalues EBANDS = -2630.93522062 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69136182 eV energy without entropy = -445.69457506 energy(sigma->0) = -445.69243290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4720206E-01 (-0.5098834E-01) number of electron 325.9999961 magnetization augmentation part 9.2162912 magnetization Broyden mixing: rms(total) = 0.84092E-01 rms(broyden)= 0.84062E-01 rms(prec ) = 0.89261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 2.5037 1.0937 1.0937 1.0704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37834.36444881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23226258 PAW double counting = 34680.16120605 -34010.76778367 entropy T*S EENTRO = 0.00323961 eigenvalues EBANDS = -2587.33924667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64415976 eV energy without entropy = -445.64739937 energy(sigma->0) = -445.64523963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9135650E-02 (-0.1243780E-01) number of electron 325.9999961 magnetization augmentation part 9.1730440 magnetization Broyden mixing: rms(total) = 0.49753E-01 rms(broyden)= 0.49710E-01 rms(prec ) = 0.53317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 2.3837 1.8026 0.9940 1.0762 1.0762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37845.44383096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99066977 PAW double counting = 35066.10444076 -34396.65956830 entropy T*S EENTRO = 0.00323031 eigenvalues EBANDS = -2577.07884815 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65329541 eV energy without entropy = -445.65652572 energy(sigma->0) = -445.65437218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.3788877E-02 (-0.1970984E-02) number of electron 325.9999961 magnetization augmentation part 9.1884416 magnetization Broyden mixing: rms(total) = 0.17752E-01 rms(broyden)= 0.17736E-01 rms(prec ) = 0.21371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.5431 1.9694 1.1689 0.9740 1.0513 1.0513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37844.37578348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84716329 PAW double counting = 34900.71373234 -34231.14250088 entropy T*S EENTRO = 0.00321538 eigenvalues EBANDS = -2578.13352208 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65708428 eV energy without entropy = -445.66029967 energy(sigma->0) = -445.65815608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2286026E-02 (-0.6072646E-03) number of electron 325.9999961 magnetization augmentation part 9.1909476 magnetization Broyden mixing: rms(total) = 0.11090E-01 rms(broyden)= 0.11085E-01 rms(prec ) = 0.14165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 2.7826 2.4394 0.9400 1.1120 1.1120 1.0525 1.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37847.36492947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02475277 PAW double counting = 34907.75134133 -34238.18202577 entropy T*S EENTRO = 0.00321458 eigenvalues EBANDS = -2575.32233491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65937031 eV energy without entropy = -445.66258489 energy(sigma->0) = -445.66044183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2121822E-02 (-0.2968766E-03) number of electron 325.9999961 magnetization augmentation part 9.1849347 magnetization Broyden mixing: rms(total) = 0.64817E-02 rms(broyden)= 0.64755E-02 rms(prec ) = 0.88039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 2.6788 2.2885 1.1437 1.0136 1.1040 1.1040 1.0062 1.0062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37849.38584993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12142472 PAW double counting = 34891.44111108 -34221.86302118 entropy T*S EENTRO = 0.00321043 eigenvalues EBANDS = -2573.40897841 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66149213 eV energy without entropy = -445.66470256 energy(sigma->0) = -445.66256227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.8205071E-03 (-0.4322613E-04) number of electron 325.9999961 magnetization augmentation part 9.1871400 magnetization Broyden mixing: rms(total) = 0.44829E-02 rms(broyden)= 0.44808E-02 rms(prec ) = 0.69494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 2.8137 2.2129 1.6642 1.1265 1.1265 1.0297 1.0297 0.9805 0.8007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37849.28743201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11393655 PAW double counting = 34885.19830088 -34215.62336418 entropy T*S EENTRO = 0.00321061 eigenvalues EBANDS = -2573.49757564 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66231264 eV energy without entropy = -445.66552325 energy(sigma->0) = -445.66338284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2129712E-02 (-0.4486373E-04) number of electron 325.9999961 magnetization augmentation part 9.1869125 magnetization Broyden mixing: rms(total) = 0.28862E-02 rms(broyden)= 0.28841E-02 rms(prec ) = 0.46092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 3.3496 2.3481 2.3481 1.0144 1.0144 1.0719 1.0719 1.1074 0.8973 0.7660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37849.97682640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14625475 PAW double counting = 34874.95152764 -34205.38624399 entropy T*S EENTRO = 0.00321019 eigenvalues EBANDS = -2572.83297570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66444235 eV energy without entropy = -445.66765254 energy(sigma->0) = -445.66551241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2029061E-02 (-0.3503826E-04) number of electron 325.9999961 magnetization augmentation part 9.1875998 magnetization Broyden mixing: rms(total) = 0.25784E-02 rms(broyden)= 0.25773E-02 rms(prec ) = 0.33072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 3.9037 2.5739 2.3619 1.0268 1.0268 1.0591 1.0591 1.1666 0.9884 0.9884 0.8461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37850.21667931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15131619 PAW double counting = 34864.73013294 -34195.16602578 entropy T*S EENTRO = 0.00320910 eigenvalues EBANDS = -2572.59903571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66647141 eV energy without entropy = -445.66968052 energy(sigma->0) = -445.66754111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1111652E-02 (-0.2842505E-04) number of electron 325.9999961 magnetization augmentation part 9.1891252 magnetization Broyden mixing: rms(total) = 0.18781E-02 rms(broyden)= 0.18766E-02 rms(prec ) = 0.22457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5693 4.3492 2.6208 2.3077 1.2949 1.2949 1.0182 1.0182 1.0824 0.9564 0.9564 0.9660 0.9660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37850.06901220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14473922 PAW double counting = 34869.08465482 -34199.51724678 entropy T*S EENTRO = 0.00320906 eigenvalues EBANDS = -2572.74453834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66758306 eV energy without entropy = -445.67079212 energy(sigma->0) = -445.66865275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5035099E-03 (-0.8985268E-05) number of electron 325.9999961 magnetization augmentation part 9.1885670 magnetization Broyden mixing: rms(total) = 0.15025E-02 rms(broyden)= 0.15012E-02 rms(prec ) = 0.17185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6459 5.2030 2.7363 2.1932 2.1932 1.0315 1.0315 1.0182 1.0182 1.0728 1.0728 0.9805 0.9226 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37849.98542049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14638897 PAW double counting = 34877.67134625 -34208.10418114 entropy T*S EENTRO = 0.00320907 eigenvalues EBANDS = -2572.83004039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66808657 eV energy without entropy = -445.67129564 energy(sigma->0) = -445.66915626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.2551083E-03 (-0.3854402E-05) number of electron 325.9999961 magnetization augmentation part 9.1883593 magnetization Broyden mixing: rms(total) = 0.92523E-03 rms(broyden)= 0.92486E-03 rms(prec ) = 0.10596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6988 6.1623 2.9698 2.3597 2.3597 1.0753 1.0753 1.0071 1.0071 0.9422 0.9224 0.9507 0.9507 1.0002 1.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37849.84165941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14332111 PAW double counting = 34880.77640554 -34211.20917069 entropy T*S EENTRO = 0.00320931 eigenvalues EBANDS = -2572.97105870 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66834168 eV energy without entropy = -445.67155099 energy(sigma->0) = -445.66941145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1416 total energy-change (2. order) :-0.1081088E-03 (-0.2602503E-05) number of electron 325.9999961 magnetization augmentation part 9.1882864 magnetization Broyden mixing: rms(total) = 0.61062E-03 rms(broyden)= 0.61003E-03 rms(prec ) = 0.69533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7032 6.5780 3.0470 2.3514 2.3514 1.0603 1.0603 1.0528 1.0528 1.1461 1.1461 1.0279 1.0279 0.9372 0.9372 0.7721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37849.72067307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14092044 PAW double counting = 34881.38717011 -34211.81941401 entropy T*S EENTRO = 0.00320946 eigenvalues EBANDS = -2573.09027388 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66844979 eV energy without entropy = -445.67165925 energy(sigma->0) = -445.66951961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6036749E-04 (-0.1000339E-05) number of electron 325.9999961 magnetization augmentation part 9.1881839 magnetization Broyden mixing: rms(total) = 0.47133E-03 rms(broyden)= 0.47111E-03 rms(prec ) = 0.53262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7061 7.0739 3.0737 2.3761 2.3761 1.3523 1.3523 1.0495 1.0495 0.9150 0.9150 1.0342 1.0342 0.9804 0.8892 0.9134 0.9134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37849.63929950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14049247 PAW double counting = 34880.46640031 -34210.89828720 entropy T*S EENTRO = 0.00320946 eigenvalues EBANDS = -2573.17163686 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66851016 eV energy without entropy = -445.67171962 energy(sigma->0) = -445.66957998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3190511E-04 (-0.3104845E-06) number of electron 325.9999961 magnetization augmentation part 9.1881433 magnetization Broyden mixing: rms(total) = 0.37184E-03 rms(broyden)= 0.37177E-03 rms(prec ) = 0.42051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7106 7.2275 3.1982 2.4138 2.2556 1.0791 1.0791 1.3082 1.3082 1.0637 1.0637 1.1265 1.1265 1.1595 0.9756 0.9756 0.8598 0.8598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37849.58655607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14023961 PAW double counting = 34879.69728873 -34210.12900411 entropy T*S EENTRO = 0.00320944 eigenvalues EBANDS = -2573.22433082 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66854206 eV energy without entropy = -445.67175150 energy(sigma->0) = -445.66961187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.3203598E-04 (-0.3347957E-06) number of electron 325.9999961 magnetization augmentation part 9.1881340 magnetization Broyden mixing: rms(total) = 0.17442E-03 rms(broyden)= 0.17421E-03 rms(prec ) = 0.21140E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7729 7.6137 3.5966 2.6977 2.3015 2.3015 1.0725 1.0725 1.2396 1.2396 0.9954 0.9954 1.0543 1.0543 1.0752 0.9498 0.9498 0.8509 0.8509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37849.51475789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13982526 PAW double counting = 34878.88645799 -34209.31841207 entropy T*S EENTRO = 0.00320940 eigenvalues EBANDS = -2573.29550794 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66857410 eV energy without entropy = -445.67178350 energy(sigma->0) = -445.66964390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.2366666E-04 (-0.3574835E-06) number of electron 325.9999961 magnetization augmentation part 9.1881461 magnetization Broyden mixing: rms(total) = 0.26363E-03 rms(broyden)= 0.26350E-03 rms(prec ) = 0.28000E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7539 7.7298 3.8383 2.8281 2.3464 2.3464 1.1147 1.1147 1.0854 1.0854 1.1395 1.1395 1.0231 1.0231 0.9749 0.9749 0.9018 0.9018 0.8785 0.8785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37849.44643470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13947095 PAW double counting = 34878.12200628 -34208.55407256 entropy T*S EENTRO = 0.00320936 eigenvalues EBANDS = -2573.36338825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66859777 eV energy without entropy = -445.67180713 energy(sigma->0) = -445.66966755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5097834E-05 (-0.7489262E-07) number of electron 325.9999961 magnetization augmentation part 9.1881461 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23134.54873695 -Hartree energ DENC = -37849.42785344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13932826 PAW double counting = 34877.97152664 -34208.40339603 entropy T*S EENTRO = 0.00320936 eigenvalues EBANDS = -2573.38202881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66860286 eV energy without entropy = -445.67181222 energy(sigma->0) = -445.66967265 -------------------------------------------------------------------------------------------------------- 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 -89.3044 2 -89.3455 3 -89.3028 4 -89.3227 5 -89.6489 6 -89.6184 7 -89.2270 8 -89.6562 9 -89.2226 10 -89.6517 11 -91.3944 12 -89.2641 13 -89.3147 14 -89.2784 15 -89.3784 16 -89.6076 17 -89.5867 18 -89.3413 19 -89.6480 20 -89.3612 21 -89.6587 22 -89.2999 23 -89.3613 24 -89.3029 25 -89.3216 26 -89.8288 27 -89.6003 28 -89.1863 29 -89.6582 30 -89.2173 31 -89.6486 32 -89.2693 33 -89.3203 34 -89.2761 35 -89.3720 36 -89.5078 37 -89.8187 38 -89.3787 39 -89.6462 40 -89.3977 41 -89.6580 42 -91.1846 43 -76.9154 44 -76.5185 45 -76.4709 46 -76.4760 47 -76.4445 48 -76.4590 49 -76.4745 50 -76.4753 51 -76.4781 52 -76.4831 53 -76.4660 54 -76.4717 55 -76.4878 56 -76.7847 57 -76.4753 58 -76.4695 59 -39.7180 60 -39.7788 61 -39.8116 62 -39.7043 63 -40.5322 64 -39.8100 65 -39.7809 66 -40.5782 67 -39.6542 68 -39.7856 69 -39.8087 70 -39.7008 71 -39.8111 72 -39.7768 73 -39.9881 74 -70.8686 75 -81.4913 76 -81.4484 77 -81.1585 78 -81.7768 79 -79.3096 80 -81.7204 E-fermi : -0.0812 XC(G=0): -5.5308 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.1946 2.00000 2 -26.0226 2.00000 3 -25.7637 2.00000 4 -25.4866 2.00000 5 -25.2429 2.00000 6 -23.8186 2.00000 7 -21.2797 2.00000 8 -21.2051 2.00000 9 -21.1621 2.00000 10 -21.0102 2.00000 11 -20.8339 2.00000 12 -20.7872 2.00000 13 -20.7476 2.00000 14 -20.7103 2.00000 15 -20.6897 2.00000 16 -20.6766 2.00000 17 -20.6754 2.00000 18 -20.6715 2.00000 19 -20.6687 2.00000 20 -20.2377 2.00000 21 -20.1763 2.00000 22 -20.1525 2.00000 23 -16.3193 2.00000 24 -11.8765 2.00000 25 -11.2622 2.00000 26 -11.0168 2.00000 27 -10.8079 2.00000 28 -10.7352 2.00000 29 -10.5860 2.00000 30 -10.3530 2.00000 31 -10.2879 2.00000 32 -10.1856 2.00000 33 -10.0710 2.00000 34 -9.8879 2.00000 35 -9.8758 2.00000 36 -9.7449 2.00000 37 -9.7351 2.00000 38 -9.6682 2.00000 39 -9.6213 2.00000 40 -9.6054 2.00000 41 -9.4867 2.00000 42 -9.3423 2.00000 43 -9.1792 2.00000 44 -9.1704 2.00000 45 -9.1117 2.00000 46 -9.0545 2.00000 47 -8.9401 2.00000 48 -8.8572 2.00000 49 -8.7572 2.00000 50 -8.6390 2.00000 51 -8.6385 2.00000 52 -8.5479 2.00000 53 -8.3344 2.00000 54 -8.3223 2.00000 55 -8.1632 2.00000 56 -8.1068 2.00000 57 -8.0632 2.00000 58 -7.9477 2.00000 59 -7.8364 2.00000 60 -7.7593 2.00000 61 -7.6861 2.00000 62 -7.5208 2.00000 63 -7.4238 2.00000 64 -7.3982 2.00000 65 -7.3418 2.00000 66 -7.2849 2.00000 67 -7.1714 2.00000 68 -7.1545 2.00000 69 -7.1130 2.00000 70 -6.8054 2.00000 71 -6.6979 2.00000 72 -6.6088 2.00000 73 -6.5805 2.00000 74 -6.5447 2.00000 75 -6.4685 2.00000 76 -6.4210 2.00000 77 -6.3759 2.00000 78 -6.3327 2.00000 79 -6.3208 2.00000 80 -6.2733 2.00000 81 -6.2497 2.00000 82 -6.1847 2.00000 83 -6.1064 2.00000 84 -6.0101 2.00000 85 -5.9951 2.00000 86 -5.8954 2.00000 87 -5.8323 2.00000 88 -5.7572 2.00000 89 -5.6639 2.00000 90 -5.5185 2.00000 91 -5.4611 2.00000 92 -5.3631 2.00000 93 -5.3237 2.00000 94 -5.2148 2.00000 95 -5.1984 2.00000 96 -5.1382 2.00000 97 -5.0771 2.00000 98 -5.0617 2.00000 99 -4.9147 2.00000 100 -4.8080 2.00000 101 -4.7735 2.00000 102 -4.6907 2.00000 103 -4.5903 2.00000 104 -4.5082 2.00000 105 -4.4993 2.00000 106 -4.4800 2.00000 107 -4.4708 2.00000 108 -4.3590 2.00000 109 -4.2803 2.00000 110 -4.2326 2.00000 111 -4.2304 2.00000 112 -4.1990 2.00000 113 -4.1829 2.00000 114 -4.1581 2.00000 115 -4.1319 2.00000 116 -4.0652 2.00000 117 -4.0590 2.00000 118 -4.0387 2.00000 119 -3.9818 2.00000 120 -3.8970 2.00000 121 -3.8825 2.00000 122 -3.7285 2.00000 123 -3.6721 2.00000 124 -3.6027 2.00000 125 -3.5880 2.00000 126 -3.4056 2.00000 127 -3.3920 2.00000 128 -3.3802 2.00000 129 -3.3105 2.00000 130 -3.2511 2.00000 131 -3.2376 2.00000 132 -3.2154 2.00000 133 -3.1260 2.00000 134 -3.0898 2.00000 135 -3.0461 2.00000 136 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-.147E+02 -.840E-04 -.808E-03 0.631E-03 0.570E+02 -.823E+03 -.793E+02 -.610E+02 0.878E+03 0.919E+02 0.383E+01 -.530E+02 -.124E+02 0.907E-04 -.480E-03 -.794E-04 -.220E+03 -.893E+03 0.281E+03 0.247E+03 0.916E+03 -.306E+03 -.269E+02 -.227E+02 0.248E+02 -.659E-04 -.101E-02 0.253E-03 ----------------------------------------------------------------------------------------------- -.682E+02 0.472E+02 0.265E+02 0.142E-12 -.261E-11 0.568E-13 0.682E+02 -.472E+02 -.265E+02 -.191E-04 -.347E-02 0.149E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50335 7.78503 0.68974 0.001632 0.006747 -0.035067 6.50932 9.75443 4.81126 -0.010799 0.013540 0.039242 0.75576 7.78186 2.08418 0.004890 0.000030 0.038515 0.75672 9.71100 3.44874 -0.004287 0.014773 -0.023909 6.55348 13.68972 4.73131 0.004401 -0.057508 -0.015117 0.78750 13.61115 3.33447 -0.080870 -0.086922 -0.009058 6.51145 11.62330 0.70427 -0.010319 0.035113 -0.067248 6.47639 5.81267 4.79029 -0.000661 0.022618 -0.006948 0.76242 11.61405 2.07682 -0.044565 -0.002186 0.005741 0.72784 5.79339 3.40355 0.001476 0.024246 0.013664 2.50457 16.58574 5.59800 0.324907 0.562362 0.384324 6.50647 7.79719 6.12621 0.005272 -0.002016 -0.034542 6.50789 9.72158 10.16924 0.010837 0.033277 0.027131 0.75888 7.81443 7.51310 0.010247 0.021041 0.047385 0.76399 9.79825 8.81458 -0.001719 -0.011561 -0.060045 6.50946 13.62971 10.26345 0.141461 -0.014421 -0.048217 0.79811 13.73562 8.93031 -0.060291 -0.344007 0.230576 6.51766 11.74669 6.10988 -0.003868 -0.022339 -0.063343 6.47573 5.79281 10.21461 0.003295 0.023103 -0.011586 0.75834 11.79977 7.50403 0.009230 -0.034346 0.061758 0.72967 5.81526 8.83375 0.003475 0.038342 -0.002255 2.67256 7.78576 0.69010 -0.003877 -0.007100 -0.038312 2.67263 9.76090 4.80709 0.015284 -0.028040 0.029026 4.58781 7.78544 2.08461 0.001565 0.021406 0.047580 4.59428 9.71345 3.45379 0.000596 0.038634 -0.030806 2.71543 13.60700 4.66436 -0.029766 0.341526 0.250458 4.65226 13.63383 3.34539 0.041838 -0.048122 0.022119 2.68830 11.60858 0.73364 0.014113 -0.030152 0.000196 2.64403 5.80925 4.78835 -0.000297 0.032580 -0.004363 4.60689 11.62702 2.09272 0.057156 -0.021423 -0.016332 4.56033 5.79903 3.40492 -0.001134 0.017612 0.013898 2.67178 7.79777 6.12180 -0.003684 -0.002317 -0.041934 2.67978 9.72529 10.17589 -0.015635 -0.006597 0.019564 4.58814 7.80606 7.50798 -0.004453 0.002857 0.033608 4.59199 9.77961 8.81252 -0.002065 0.005174 -0.050906 2.67354 13.58719 10.31179 0.085376 -0.055250 -0.018503 4.56460 13.66413 8.93344 0.094839 0.249554 -0.195378 2.67437 11.74317 6.12073 -0.013344 -0.144854 -0.035545 2.64518 5.79240 10.21592 -0.003150 0.023736 -0.010261 4.59793 11.76411 7.48642 -0.001658 -0.024482 0.090048 4.55990 5.81144 8.83169 -0.001517 0.029968 0.003953 4.66459 16.69251 7.97208 0.025670 -0.076801 -0.045676 2.70343 15.00467 5.64338 -0.144011 -0.560662 -0.450097 0.85264 14.94775 2.30362 -0.020230 -0.005670 -0.025724 2.56176 4.50598 5.86063 0.011879 0.012780 0.019213 0.64361 4.48085 2.34270 0.010613 0.008186 -0.017375 2.78449 14.91983 0.49931 0.014123 0.044187 0.090335 1.06466 15.21887 8.22186 -0.012210 -0.114875 -0.012753 2.56040 4.48313 0.44314 0.010631 0.004696 0.018213 0.64641 4.52612 7.74473 0.011959 0.007796 -0.014237 6.52774 15.03461 5.73204 -0.086045 -0.120792 0.006309 4.69937 14.96486 2.30953 -0.021727 -0.039364 0.004285 6.39195 4.51127 5.86436 0.012162 0.001895 0.017025 4.47751 4.48793 2.34245 0.009227 -0.000018 -0.017984 6.59699 14.94882 0.47855 0.002461 0.020443 0.003241 4.51739 15.09748 8.02830 0.097149 -0.463672 0.226412 6.39256 4.48390 0.44200 0.007264 0.002729 0.018435 4.47675 4.51896 7.74703 0.012382 0.003987 -0.015858 0.09406 15.02019 1.63795 0.005609 0.031102 0.025676 7.15150 4.43416 6.51891 -0.006143 -0.002548 -0.005701 1.40129 4.39822 1.68831 -0.005708 -0.001933 0.005652 2.01797 15.02992 1.14453 -0.011105 0.032754 0.017423 0.27797 15.69721 7.91912 -0.221504 0.300559 -0.132123 7.15000 4.40099 1.09672 -0.006217 -0.002360 -0.005877 1.40722 4.44261 7.09220 -0.007032 -0.000101 0.009009 7.20852 15.71973 5.61701 0.047040 0.167319 -0.051435 3.93342 15.02640 1.65038 -0.001447 0.036808 0.001846 3.32076 4.42611 6.51522 -0.007746 0.003284 -0.007139 5.23475 4.40458 1.68772 -0.005192 -0.001956 0.005457 5.83895 15.03878 1.13958 -0.021919 0.023931 0.012067 3.31795 4.40168 1.09771 -0.004166 -0.002456 -0.003310 5.23708 4.43862 7.09354 -0.005427 -0.001885 0.007027 3.24284 19.13538 7.18020 -0.002182 -1.076816 -0.177992 3.69174 17.36338 6.66858 -0.072989 0.085280 -0.364304 6.17201 17.18486 7.77647 -0.054482 -0.193040 0.024450 2.61893 17.21384 4.14794 0.150798 -0.018882 -0.043294 4.16912 17.31328 9.33801 -0.147139 0.195983 0.307019 1.03108 16.99756 6.09075 0.010159 -0.088267 -0.044320 3.17621 20.03860 7.39156 -0.128881 1.140603 0.287874 4.62775 18.07784 5.80167 0.020443 0.033177 -0.210878 ----------------------------------------------------------------------------------- total drift: 0.045192 0.004662 0.011328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6686028633 eV energy without entropy= -445.6718122212 energy(sigma->0) = -445.66967265 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.719 5 0.705 0.922 0.155 1.782 6 0.707 0.932 0.150 1.790 7 0.724 0.938 0.059 1.721 8 0.706 0.915 0.147 1.769 9 0.723 0.944 0.060 1.727 10 0.706 0.916 0.148 1.770 11 0.630 0.956 0.488 2.073 12 0.724 0.929 0.058 1.711 13 0.722 0.934 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.921 0.060 1.704 16 0.709 0.921 0.148 1.778 17 0.706 0.927 0.159 1.791 18 0.723 0.927 0.057 1.707 19 0.706 0.917 0.148 1.771 20 0.724 0.920 0.056 1.699 21 0.706 0.914 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.927 0.061 1.710 24 0.723 0.927 0.057 1.707 25 0.722 0.933 0.062 1.717 26 0.710 0.910 0.143 1.762 27 0.708 0.930 0.151 1.788 28 0.723 0.949 0.061 1.733 29 0.706 0.915 0.147 1.768 30 0.723 0.942 0.060 1.725 31 0.706 0.917 0.148 1.770 32 0.724 0.928 0.057 1.709 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.708 36 0.708 0.940 0.153 1.801 37 0.706 0.905 0.146 1.757 38 0.722 0.930 0.058 1.710 39 0.706 0.917 0.148 1.771 40 0.722 0.924 0.057 1.703 41 0.706 0.915 0.148 1.768 42 0.629 0.962 0.496 2.087 43 1.241 2.963 0.006 4.209 44 1.247 2.932 0.009 4.188 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.250 2.936 0.011 4.197 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.187 51 1.246 2.937 0.010 4.194 52 1.248 2.932 0.009 4.189 53 1.247 2.931 0.009 4.187 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.968 0.005 4.209 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 0.153 0.006 0.000 0.159 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.157 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.148 0.008 0.001 0.157 74 0.989 2.059 0.019 3.067 75 1.474 3.751 0.006 5.230 76 1.475 3.748 0.006 5.230 77 1.475 3.753 0.006 5.234 78 1.474 3.753 0.005 5.232 79 1.471 3.758 0.009 5.238 80 1.494 3.636 0.010 5.139 -------------------------------------------------- tot 61.82 110.49 5.00 177.30 total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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): 707.834 User time (sec): 706.306 System time (sec): 1.528 Elapsed time (sec): 707.905 Maximum memory used (kb): 1578672. Average memory used (kb): N/A Minor page faults: 156890 Major page faults: 0 Voluntary context switches: 7523