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 21:24:02 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 0.850 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.36 3 2.36 5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.105 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.38 7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.37 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.34 28 2.36 7 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.354 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.101 0.467 0.691- 38 2.38 18 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.350 0.386 0.445- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 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 0.541 0.435- 43 1.62 6 2.38 38 2.38 27 2.38 27 0.610 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.600 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40 38 0.351 0.464 0.560- 23 2.36 26 2.38 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69 43 0.340 0.592 0.525- 26 1.62 11 1.71 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.111 0.605 0.779- 63 1.00 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.876 0.591 0.539- 66 0.99 5 1.63 52 0.617 0.591 0.209- 67 1.01 27 1.67 53 0.835 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.02 16 1.67 56 0.592 0.597 0.745- 37 1.63 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.01 63 0.114 0.626 0.701- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.948 0.623 0.529- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.434 0.754 0.656- 79 0.96 74 0.440 0.689 0.647- 42 1.69 11 1.73 75 0.782 0.681 0.718- 42 1.60 76 0.266 0.684 0.394- 11 1.62 77 0.548 0.679 0.887- 42 1.60 78 0.140 0.661 0.585- 11 1.79 79 0.437 0.792 0.659- 73 0.96 80 0.553 0.660 0.451- 11 1.69 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) 0.849696390 0.307866050 0.062639530 0.850206540 0.385203980 0.444499900 0.099621300 0.307590850 0.192749840 0.100053220 0.383577620 0.318155260 0.861372460 0.542452230 0.439368690 0.104596950 0.537961000 0.304801310 0.849440710 0.458842500 0.065777720 0.845902620 0.229909250 0.442317940 0.100065520 0.458727300 0.193174530 0.095674760 0.229141180 0.313686910 0.353638630 0.659205060 0.516913850 0.850093520 0.308126650 0.565190010 0.850083570 0.384424460 0.938436360 0.100096580 0.309574630 0.694512940 0.100831130 0.388295630 0.812335390 0.851895250 0.537740090 0.951259350 0.103296450 0.543462780 0.820924940 0.851185390 0.464286180 0.560833040 0.846039380 0.229225400 0.942607430 0.101426040 0.467006370 0.690713740 0.096305600 0.230440660 0.814921810 0.349486890 0.307871330 0.062686270 0.349999390 0.385556910 0.444512330 0.599537830 0.308029440 0.192660150 0.600164060 0.383973650 0.318527340 0.354003970 0.541248240 0.434814620 0.609584140 0.541128740 0.310165220 0.353179890 0.458701710 0.068376290 0.345584640 0.229858020 0.442153730 0.603214410 0.460472910 0.197598210 0.595786390 0.229559210 0.313883310 0.349194640 0.308278820 0.564377470 0.350580750 0.384629390 0.939552580 0.599221150 0.308699420 0.693548790 0.599869160 0.386842170 0.812279340 0.353561060 0.536971860 0.953609580 0.600350630 0.541589690 0.819241930 0.351319960 0.464368600 0.560497290 0.346229400 0.229218490 0.942774460 0.600817690 0.465140100 0.691059510 0.595992590 0.229945050 0.814591250 0.587142630 0.663073540 0.746316330 0.339797570 0.592027060 0.525226050 0.112820720 0.589596660 0.208290480 0.334896610 0.178322390 0.540475370 0.084622770 0.177414010 0.215927240 0.364024550 0.589214310 0.047087240 0.110751460 0.604585230 0.779220870 0.334868100 0.177712170 0.041092160 0.084962660 0.179884090 0.713933200 0.875576060 0.590619760 0.539030670 0.617368880 0.591212230 0.209429790 0.834665260 0.178431270 0.540789840 0.585007220 0.177924380 0.215831890 0.861151110 0.590057440 0.044701130 0.592328890 0.597272790 0.744807630 0.834878260 0.177700710 0.040893900 0.584883910 0.179109140 0.714372920 0.012162990 0.594191120 0.149043560 0.933797550 0.175237520 0.601031850 0.183614080 0.173840090 0.155813940 0.263514230 0.594223200 0.106748710 0.113648840 0.625587280 0.700785720 0.933897440 0.174010000 0.100952730 0.184510300 0.175998420 0.654230240 0.947873080 0.622736390 0.529174730 0.514535590 0.595675890 0.152068190 0.434017480 0.174770720 0.600554960 0.684010080 0.174333250 0.155714530 0.761706890 0.594783280 0.105849570 0.433867830 0.174163910 0.101213960 0.684181730 0.175506230 0.654356650 0.434161100 0.754270500 0.656260560 0.440302880 0.688890190 0.647126940 0.782494420 0.681469820 0.717951530 0.266229300 0.683744340 0.393603410 0.547754560 0.678647090 0.886917070 0.140480270 0.660938890 0.584536620 0.437143740 0.792134770 0.658878890 0.553190940 0.659980590 0.451280140 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) 0.84969639 0.30786605 0.06263953 0.85020654 0.38520398 0.44449990 0.09962130 0.30759085 0.19274984 0.10005322 0.38357762 0.31815526 0.86137246 0.54245223 0.43936869 0.10459695 0.53796100 0.30480131 0.84944071 0.45884250 0.06577772 0.84590262 0.22990925 0.44231794 0.10006552 0.45872730 0.19317453 0.09567476 0.22914118 0.31368691 0.35363863 0.65920506 0.51691385 0.85009352 0.30812665 0.56519001 0.85008357 0.38442446 0.93843636 0.10009658 0.30957463 0.69451294 0.10083113 0.38829563 0.81233539 0.85189525 0.53774009 0.95125935 0.10329645 0.54346278 0.82092494 0.85118539 0.46428618 0.56083304 0.84603938 0.22922540 0.94260743 0.10142604 0.46700637 0.69071374 0.09630560 0.23044066 0.81492181 0.34948689 0.30787133 0.06268627 0.34999939 0.38555691 0.44451233 0.59953783 0.30802944 0.19266015 0.60016406 0.38397365 0.31852734 0.35400397 0.54124824 0.43481462 0.60958414 0.54112874 0.31016522 0.35317989 0.45870171 0.06837629 0.34558464 0.22985802 0.44215373 0.60321441 0.46047291 0.19759821 0.59578639 0.22955921 0.31388331 0.34919464 0.30827882 0.56437747 0.35058075 0.38462939 0.93955258 0.59922115 0.30869942 0.69354879 0.59986916 0.38684217 0.81227934 0.35356106 0.53697186 0.95360958 0.60035063 0.54158969 0.81924193 0.35131996 0.46436860 0.56049729 0.34622940 0.22921849 0.94277446 0.60081769 0.46514010 0.69105951 0.59599259 0.22994505 0.81459125 0.58714263 0.66307354 0.74631633 0.33979757 0.59202706 0.52522605 0.11282072 0.58959666 0.20829048 0.33489661 0.17832239 0.54047537 0.08462277 0.17741401 0.21592724 0.36402455 0.58921431 0.04708724 0.11075146 0.60458523 0.77922087 0.33486810 0.17771217 0.04109216 0.08496266 0.17988409 0.71393320 0.87557606 0.59061976 0.53903067 0.61736888 0.59121223 0.20942979 0.83466526 0.17843127 0.54078984 0.58500722 0.17792438 0.21583189 0.86115111 0.59005744 0.04470113 0.59232889 0.59727279 0.74480763 0.83487826 0.17770071 0.04089390 0.58488391 0.17910914 0.71437292 0.01216299 0.59419112 0.14904356 0.93379755 0.17523752 0.60103185 0.18361408 0.17384009 0.15581394 0.26351423 0.59422320 0.10674871 0.11364884 0.62558728 0.70078572 0.93389744 0.17401000 0.10095273 0.18451030 0.17599842 0.65423024 0.94787308 0.62273639 0.52917473 0.51453559 0.59567589 0.15206819 0.43401748 0.17477072 0.60055496 0.68401008 0.17433325 0.15571453 0.76170689 0.59478328 0.10584957 0.43386783 0.17416391 0.10121396 0.68418173 0.17550623 0.65435665 0.43416110 0.75427050 0.65626056 0.44030288 0.68889019 0.64712694 0.78249442 0.68146982 0.71795153 0.26622930 0.68374434 0.39360341 0.54775456 0.67864709 0.88691707 0.14048027 0.66093889 0.58453662 0.43714374 0.79213477 0.65887889 0.55319094 0.65998059 0.45128014 position of ions in cartesian coordinates (Angst): 6.51130841 7.79707716 0.67884087 6.51521774 9.75575304 4.81716099 0.76340798 7.79010739 2.08888013 0.76671783 9.71456352 3.44793127 6.60078330 13.73825367 4.76155273 0.80153689 13.62450788 3.30321104 6.50934910 11.62073692 0.71285025 6.48223637 5.82272765 4.79351452 0.76681209 11.61781935 2.09348261 0.73316525 5.80327535 3.39950660 2.70996819 16.69515919 5.60192979 6.51435165 7.80367716 6.12511109 6.51427541 9.73601076 10.17007883 0.76705010 7.84034899 7.52661730 0.77267903 9.83405278 8.80348983 6.52815849 13.61891307 10.30904490 0.79157103 13.76384706 8.89657702 6.52271876 11.75860465 6.07789347 6.48328437 5.80540833 10.21528180 0.77723789 11.82749673 7.48544439 0.73799944 5.83618624 8.83151953 2.67815299 7.79721088 0.67934741 2.68208033 9.76469141 4.81729569 4.59431835 7.80121520 2.08790814 4.59911721 9.72459345 3.45196360 2.71276782 13.70776118 4.71219909 4.67130422 13.70473469 3.36134113 2.70645282 11.61717125 0.74101163 2.64824965 5.82143019 4.79173493 4.62249235 11.66202901 2.14142318 4.56557069 5.81386246 3.40163504 2.67591345 7.80753105 6.11630538 2.68653535 9.74120086 10.18217559 4.59189159 7.81818325 7.51616856 4.59685736 9.79724217 8.80288240 2.70937376 13.59945672 10.33451496 4.60054691 13.71640881 8.87833780 2.69219999 11.76069204 6.07425486 2.65319052 5.80523332 10.21709194 4.60412604 11.78023120 7.48919159 4.56715082 5.82363433 8.82793717 4.49933269 16.79313309 8.08802411 2.60390276 14.99379573 5.69201126 0.86455646 14.93224293 2.25729809 2.56634621 4.51622851 5.85727211 0.64847275 4.49322270 2.34005964 2.78955653 14.92255946 0.51029666 0.84869951 15.31184645 8.44461917 2.56612774 4.50077396 0.44532642 0.65107736 4.55578044 7.73707971 6.70962691 14.95815417 5.84161552 4.73095946 14.97315918 2.26964509 6.39612335 4.51898603 5.86068010 4.48296883 4.50614843 2.33902631 6.59908707 14.94391274 0.48443777 4.53907552 15.12665013 8.07167394 6.39775559 4.50048372 0.44317783 4.48202389 4.53615390 7.74184507 0.09320621 15.04860314 1.61522381 7.15578401 4.43810048 6.51353843 1.40705306 4.40270889 1.68859618 2.01933590 15.04941561 1.15686352 0.87090243 15.84374857 7.59459705 7.15654947 4.40701206 1.09405098 1.41392088 4.45737118 7.09006321 7.26364620 15.77154636 5.73480413 3.94293768 15.08620673 1.64800251 3.32591935 4.42627821 6.50837025 5.24163764 4.41519876 1.68751885 5.83703607 15.06360031 1.14711931 3.32477257 4.41091002 1.09688200 5.24295302 4.44490588 7.09143315 3.32701993 19.10280554 7.11206632 3.37408500 17.44697073 7.01308290 5.99633299 17.25904096 7.78062740 2.04014175 17.31664590 4.26558249 4.19749797 17.18755193 9.61175089 1.07651436 16.73907052 6.33477533 3.34987619 20.06176361 7.14044184 4.23915749 16.71480042 4.89064021 -------------------------------------------------------------------------------------------------------- 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 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. 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 2347 Maximum index for augmentation-charges 4217 (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) : 0.2096714E+04 (-0.1161117E+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 = 24078.89206920 -Hartree energ DENC = -38253.22590055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23248969 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00574163 eigenvalues EBANDS = -539.27803955 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.71371330 eV energy without entropy = 2096.70797167 energy(sigma->0) = 2096.71179942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2237406E+04 (-0.2146100E+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 = 24078.89206920 -Hartree energ DENC = -38253.22590055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23248969 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02076355 eigenvalues EBANDS = -2776.69898777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.69221300 eV energy without entropy = -140.71297654 energy(sigma->0) = -140.69913418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3255645E+03 (-0.3220989E+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 = 24078.89206920 -Hartree energ DENC = -38253.22590055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23248969 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01517996 eigenvalues EBANDS = -3102.22750184 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.25667057 eV energy without entropy = -466.24149061 energy(sigma->0) = -466.25161058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1292928E+02 (-0.1287748E+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 = 24078.89206920 -Hartree energ DENC = -38253.22590055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23248969 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01662266 eigenvalues EBANDS = -3115.15533877 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.18595021 eV energy without entropy = -479.16932755 energy(sigma->0) = -479.18040932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4737245E+00 (-0.4734729E+00) number of electron 325.9999820 magnetization augmentation part 12.2059513 magnetization Broyden mixing: rms(total) = 0.42683E+01 rms(broyden)= 0.42649E+01 rms(prec ) = 0.44517E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38253.22590055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23248969 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01665077 eigenvalues EBANDS = -3115.62903514 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.65967469 eV energy without entropy = -479.64302391 energy(sigma->0) = -479.65412443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3251723E+02 (-0.1424481E+02) number of electron 325.9999843 magnetization augmentation part 9.4571121 magnetization Broyden mixing: rms(total) = 0.27128E+01 rms(broyden)= 0.27109E+01 rms(prec ) = 0.27740E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 0.9075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38658.70575693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.46203437 PAW double counting = 19890.80462975 -19221.81904521 entropy T*S EENTRO = 0.00984499 eigenvalues EBANDS = -2697.66809056 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.14244019 eV energy without entropy = -447.15228518 energy(sigma->0) = -447.14572185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1944605E+01 (-0.7542763E+01) number of electron 325.9999854 magnetization augmentation part 9.1039905 magnetization Broyden mixing: rms(total) = 0.13670E+01 rms(broyden)= 0.13652E+01 rms(prec ) = 0.14340E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9927 1.1927 0.7927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38715.00495182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50270721 PAW double counting = 26863.16641069 -26194.23936483 entropy T*S EENTRO = -0.01569062 eigenvalues EBANDS = -2647.27009874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.08704471 eV energy without entropy = -449.07135409 energy(sigma->0) = -449.08181450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.2829920E+01 (-0.8110320E+00) number of electron 325.9999848 magnetization augmentation part 9.0885704 magnetization Broyden mixing: rms(total) = 0.86140E+00 rms(broyden)= 0.85972E+00 rms(prec ) = 0.91403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 1.4570 1.1592 0.5374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38722.75459512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.02712202 PAW double counting = 30779.34038725 -30109.98718253 entropy T*S EENTRO = -0.02260412 eigenvalues EBANDS = -2639.63419602 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.25712512 eV energy without entropy = -446.23452100 energy(sigma->0) = -446.24959042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5763882E+00 (-0.1493585E+01) number of electron 325.9999850 magnetization augmentation part 9.4092227 magnetization Broyden mixing: rms(total) = 0.48300E+00 rms(broyden)= 0.48015E+00 rms(prec ) = 0.56022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1428 2.1852 0.9654 0.9654 0.4550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38742.46883472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.72255033 PAW double counting = 33126.43187576 -32456.95182621 entropy T*S EENTRO = -0.00723911 eigenvalues EBANDS = -2622.33398282 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.83351337 eV energy without entropy = -446.82627425 energy(sigma->0) = -446.83110033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.8286206E+00 (-0.6171988E-01) number of electron 325.9999848 magnetization augmentation part 9.2066195 magnetization Broyden mixing: rms(total) = 0.31927E+00 rms(broyden)= 0.31705E+00 rms(prec ) = 0.35145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1388 2.2580 1.0769 1.0769 0.8729 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.98795435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48507320 PAW double counting = 34911.27322520 -34242.03644930 entropy T*S EENTRO = -0.05397682 eigenvalues EBANDS = -2597.45875407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00489273 eV energy without entropy = -445.95091591 energy(sigma->0) = -445.98690046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1326277E+00 (-0.2436919E+00) number of electron 325.9999852 magnetization augmentation part 9.3211195 magnetization Broyden mixing: rms(total) = 0.41405E+00 rms(broyden)= 0.41173E+00 rms(prec ) = 0.48342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1010 2.3032 1.5006 0.9498 0.9498 0.5523 0.3505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38774.61127585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94007044 PAW double counting = 34969.30300403 -34300.01654723 entropy T*S EENTRO = 0.01544611 eigenvalues EBANDS = -2592.54216139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13752047 eV energy without entropy = -446.15296659 energy(sigma->0) = -446.14266918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1206896E+00 (-0.2021633E+00) number of electron 325.9999848 magnetization augmentation part 9.1338031 magnetization Broyden mixing: rms(total) = 0.31237E+00 rms(broyden)= 0.30908E+00 rms(prec ) = 0.35220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 2.3655 2.3655 0.9787 0.9787 0.9556 0.5090 0.3129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38773.19763027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12810575 PAW double counting = 34971.00242986 -34301.67389796 entropy T*S EENTRO = -0.05030027 eigenvalues EBANDS = -2593.99948137 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01683086 eV energy without entropy = -445.96653059 energy(sigma->0) = -446.00006410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.4400247E-01 (-0.1682139E+00) number of electron 325.9999851 magnetization augmentation part 9.3250673 magnetization Broyden mixing: rms(total) = 0.36521E+00 rms(broyden)= 0.36301E+00 rms(prec ) = 0.42261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 2.4119 2.4119 0.9681 0.9681 0.9203 0.6660 0.4750 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38770.57706014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85570935 PAW double counting = 34642.63841500 -33973.14670421 entropy T*S EENTRO = -0.01334163 eigenvalues EBANDS = -2596.59179510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06083333 eV energy without entropy = -446.04749170 energy(sigma->0) = -446.05638612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.9672490E-01 (-0.4033709E-01) number of electron 325.9999849 magnetization augmentation part 9.2331142 magnetization Broyden mixing: rms(total) = 0.36538E-01 rms(broyden)= 0.29795E-01 rms(prec ) = 0.34702E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 2.4690 2.4690 1.1411 0.9597 0.9597 0.7207 0.7207 0.4741 0.2933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38769.73646717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96393800 PAW double counting = 34649.69290034 -33980.20054606 entropy T*S EENTRO = -0.07717574 eigenvalues EBANDS = -2597.38070120 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96410843 eV energy without entropy = -445.88693269 energy(sigma->0) = -445.93838318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8712332E-02 (-0.1771205E-02) number of electron 325.9999849 magnetization augmentation part 9.2304620 magnetization Broyden mixing: rms(total) = 0.29728E-01 rms(broyden)= 0.29384E-01 rms(prec ) = 0.33855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 2.5678 2.5678 1.2326 0.9251 0.9251 0.7738 0.7738 0.7195 0.4762 0.2934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38770.09587090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01347804 PAW double counting = 34645.65578321 -33976.15949847 entropy T*S EENTRO = -0.08006863 eigenvalues EBANDS = -2597.08058742 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97282076 eV energy without entropy = -445.89275213 energy(sigma->0) = -445.94613122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1042146E-02 (-0.4556844E-03) number of electron 325.9999849 magnetization augmentation part 9.2358306 magnetization Broyden mixing: rms(total) = 0.10978E-01 rms(broyden)= 0.10900E-01 rms(prec ) = 0.15070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1400 2.9237 2.3362 1.6810 0.9805 0.9805 0.8580 0.7061 0.7061 0.6058 0.4688 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38770.14211765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04473925 PAW double counting = 34614.22177801 -33944.71872030 entropy T*S EENTRO = -0.07900915 eigenvalues EBANDS = -2597.07447648 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97386291 eV energy without entropy = -445.89485376 energy(sigma->0) = -445.94752652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1926998E-02 (-0.1553346E-03) number of electron 325.9999849 magnetization augmentation part 9.2298669 magnetization Broyden mixing: rms(total) = 0.92941E-02 rms(broyden)= 0.92521E-02 rms(prec ) = 0.12126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 3.0539 2.3590 2.0791 0.8791 0.8791 0.9603 0.9603 0.7529 0.7529 0.2933 0.4726 0.5650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38770.18365635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08098556 PAW double counting = 34604.00561300 -33934.50756661 entropy T*S EENTRO = -0.07966347 eigenvalues EBANDS = -2597.06544545 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97578990 eV energy without entropy = -445.89612643 energy(sigma->0) = -445.94923541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.2958904E-02 (-0.5331072E-03) number of electron 325.9999849 magnetization augmentation part 9.2404151 magnetization Broyden mixing: rms(total) = 0.36291E-01 rms(broyden)= 0.36164E-01 rms(prec ) = 0.42500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2209 3.3975 2.2806 2.2806 1.2873 0.9414 0.9414 0.9546 0.9546 0.7258 0.7258 0.2933 0.4741 0.6142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38769.88997472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07383051 PAW double counting = 34590.57209077 -33921.07735200 entropy T*S EENTRO = -0.07867567 eigenvalues EBANDS = -2597.35261110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97874881 eV energy without entropy = -445.90007314 energy(sigma->0) = -445.95252359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.3124592E-02 (-0.1459589E-02) number of electron 325.9999849 magnetization augmentation part 9.2194436 magnetization Broyden mixing: rms(total) = 0.50604E-01 rms(broyden)= 0.50254E-01 rms(prec ) = 0.58020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2332 2.9624 2.6728 2.6728 1.6024 0.9215 0.9215 0.9921 0.9921 0.7663 0.7663 0.2933 0.4783 0.6113 0.6113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38769.11147370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06901331 PAW double counting = 34586.09888823 -33916.60229407 entropy T*S EENTRO = -0.07871408 eigenvalues EBANDS = -2598.13123650 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98187340 eV energy without entropy = -445.90315933 energy(sigma->0) = -445.95563538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.4203505E-04 (-0.2280693E-03) number of electron 325.9999849 magnetization augmentation part 9.2333135 magnetization Broyden mixing: rms(total) = 0.47901E-02 rms(broyden)= 0.40481E-02 rms(prec ) = 0.48355E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 3.7324 2.7734 2.3326 2.0642 0.9742 0.9742 1.0085 1.0085 0.7608 0.7608 0.7085 0.7085 0.2933 0.5614 0.4773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.95038484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05811152 PAW double counting = 34589.85965230 -33920.36149826 entropy T*S EENTRO = -0.07902452 eigenvalues EBANDS = -2598.28271503 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98191544 eV energy without entropy = -445.90289091 energy(sigma->0) = -445.95557393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1281837E-02 (-0.5291692E-04) number of electron 325.9999849 magnetization augmentation part 9.2323936 magnetization Broyden mixing: rms(total) = 0.46875E-02 rms(broyden)= 0.46834E-02 rms(prec ) = 0.54758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 4.8875 2.7309 2.3508 1.7174 1.1294 1.1294 1.0147 1.0147 0.7822 0.7822 0.2933 0.7866 0.7130 0.7130 0.4779 0.5443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.83314669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06462312 PAW double counting = 34588.64330561 -33919.14471470 entropy T*S EENTRO = -0.07925947 eigenvalues EBANDS = -2598.40794856 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98319727 eV energy without entropy = -445.90393780 energy(sigma->0) = -445.95677745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.5188006E-03 (-0.3957843E-04) number of electron 325.9999849 magnetization augmentation part 9.2341702 magnetization Broyden mixing: rms(total) = 0.97151E-02 rms(broyden)= 0.96606E-02 rms(prec ) = 0.11053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 5.0796 2.9011 2.4190 1.7221 1.1683 1.1683 0.8979 0.8979 0.9003 0.9003 0.2933 0.7702 0.7702 0.7286 0.7286 0.4779 0.5556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.85025307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06910901 PAW double counting = 34590.51448742 -33921.01818832 entropy T*S EENTRO = -0.07927022 eigenvalues EBANDS = -2598.39354429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98371607 eV energy without entropy = -445.90444585 energy(sigma->0) = -445.95729267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.1958303E-03 (-0.1419899E-04) number of electron 325.9999849 magnetization augmentation part 9.2323169 magnetization Broyden mixing: rms(total) = 0.15533E-02 rms(broyden)= 0.14731E-02 rms(prec ) = 0.16371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 5.8385 2.8460 2.3622 1.8000 1.8000 1.0849 1.0849 0.9642 0.9642 0.8143 0.8143 0.2933 0.8110 0.8110 0.7001 0.7001 0.4782 0.5441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.72981200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06578822 PAW double counting = 34592.68084992 -33923.18383240 entropy T*S EENTRO = -0.07938113 eigenvalues EBANDS = -2598.51146793 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98391190 eV energy without entropy = -445.90453078 energy(sigma->0) = -445.95745153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.2132035E-03 (-0.5887053E-05) number of electron 325.9999849 magnetization augmentation part 9.2326176 magnetization Broyden mixing: rms(total) = 0.81061E-03 rms(broyden)= 0.80048E-03 rms(prec ) = 0.93973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 6.1993 3.1524 2.3365 2.3365 1.3118 1.3118 1.0518 1.0518 0.9747 0.9747 0.8245 0.8245 0.2933 0.7837 0.7837 0.7356 0.7356 0.4781 0.5490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.64953142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06287992 PAW double counting = 34592.08249205 -33922.58494781 entropy T*S EENTRO = -0.07936542 eigenvalues EBANDS = -2598.58959583 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98412511 eV energy without entropy = -445.90475969 energy(sigma->0) = -445.95766997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) :-0.1553501E-03 (-0.1938548E-05) number of electron 325.9999849 magnetization augmentation part 9.2319040 magnetization Broyden mixing: rms(total) = 0.32012E-02 rms(broyden)= 0.31925E-02 rms(prec ) = 0.37109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 7.1302 3.1246 2.5540 2.5540 1.3894 1.3894 1.0766 1.0766 0.9747 0.9747 0.2933 0.8252 0.8252 0.8041 0.8041 0.7856 0.7856 0.4782 0.6622 0.5459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.63151325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06398713 PAW double counting = 34593.38547073 -33923.88849724 entropy T*S EENTRO = -0.07936111 eigenvalues EBANDS = -2598.60831011 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98428046 eV energy without entropy = -445.90491934 energy(sigma->0) = -445.95782675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6918811E-04 (-0.8111062E-06) number of electron 325.9999849 magnetization augmentation part 9.2320550 magnetization Broyden mixing: rms(total) = 0.20083E-02 rms(broyden)= 0.20077E-02 rms(prec ) = 0.23422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 7.2384 3.2764 2.5243 2.5243 1.4517 1.0436 1.0436 1.1348 1.1348 0.9855 0.9855 0.2933 0.8297 0.8297 0.7839 0.7839 0.8606 0.4781 0.7176 0.7176 0.5465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.62657226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06473203 PAW double counting = 34593.45023614 -33923.95338719 entropy T*S EENTRO = -0.07934987 eigenvalues EBANDS = -2598.61395190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98434965 eV energy without entropy = -445.90499977 energy(sigma->0) = -445.95789969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2247642E-04 (-0.1351086E-05) number of electron 325.9999849 magnetization augmentation part 9.2329627 magnetization Broyden mixing: rms(total) = 0.14263E-02 rms(broyden)= 0.14013E-02 rms(prec ) = 0.16153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 7.4055 3.1335 3.0096 2.3923 1.7073 1.7073 1.0996 1.0996 1.1231 1.1231 0.9968 0.9968 0.8238 0.8238 0.2933 0.7960 0.7960 0.4781 0.7572 0.7572 0.5468 0.6655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.62728471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06441889 PAW double counting = 34593.48717405 -33923.99037958 entropy T*S EENTRO = -0.07932658 eigenvalues EBANDS = -2598.61291760 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98437212 eV energy without entropy = -445.90504554 energy(sigma->0) = -445.95792993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3124754E-04 (-0.5604799E-06) number of electron 325.9999849 magnetization augmentation part 9.2324882 magnetization Broyden mixing: rms(total) = 0.48199E-03 rms(broyden)= 0.47385E-03 rms(prec ) = 0.55249E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 7.6728 3.9945 2.7596 2.3185 2.3185 1.6231 1.0719 1.0719 1.0613 1.0613 0.9999 0.9999 0.2933 0.8337 0.8337 0.8143 0.8143 0.8068 0.8068 0.4781 0.7448 0.6997 0.5470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.61424696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06480390 PAW double counting = 34593.57154152 -33924.07500647 entropy T*S EENTRO = -0.07934211 eigenvalues EBANDS = -2598.62609665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98440337 eV energy without entropy = -445.90506126 energy(sigma->0) = -445.95795600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1666744E-04 (-0.1192123E-06) number of electron 325.9999849 magnetization augmentation part 9.2324941 magnetization Broyden mixing: rms(total) = 0.42326E-03 rms(broyden)= 0.42315E-03 rms(prec ) = 0.47795E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 7.7088 4.2264 2.9279 2.3640 2.3640 1.4940 1.0397 1.0397 1.1471 1.1471 1.0394 1.0394 0.2933 0.8305 0.8305 0.9140 0.9140 0.8143 0.8143 0.4781 0.7424 0.7424 0.6739 0.5470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.60771348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06483073 PAW double counting = 34593.71385072 -33924.21745244 entropy T*S EENTRO = -0.07934065 eigenvalues EBANDS = -2598.63253833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98442004 eV energy without entropy = -445.90507939 energy(sigma->0) = -445.95797316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4420919E-05 (-0.7918923E-07) number of electron 325.9999849 magnetization augmentation part 9.2324941 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24078.89206920 -Hartree energ DENC = -38768.60714581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06499219 PAW double counting = 34593.66344659 -33924.16702575 entropy T*S EENTRO = -0.07934054 eigenvalues EBANDS = -2598.63329455 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98442446 eV energy without entropy = -445.90508392 energy(sigma->0) = -445.95797761 -------------------------------------------------------------------------------------------------------- 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 -89.9419 2 -89.9435 3 -89.9351 4 -89.9274 5 -90.0727 6 -90.0980 7 -89.8169 8 -90.2826 9 -89.8103 10 -90.2747 11 -89.7329 12 -89.9014 13 -89.9412 14 -89.9293 15 -90.0213 16 -90.2428 17 -90.1835 18 -89.9244 19 -90.2694 20 -89.9805 21 -90.2844 22 -89.9372 23 -89.9494 24 -89.9395 25 -89.9169 26 -90.0054 27 -90.1604 28 -89.8091 29 -90.2848 30 -89.8369 31 -90.2771 32 -89.9044 33 -89.9464 34 -89.9156 35 -89.9925 36 -90.2064 37 -90.3112 38 -89.9173 39 -90.2665 40 -89.9821 41 -90.2812 42 -90.0257 43 -76.0666 44 -76.8549 45 -77.0555 46 -77.0556 47 -76.8085 48 -76.2052 49 -77.0552 50 -77.0637 51 -76.3756 52 -76.8398 53 -77.0464 54 -77.0547 55 -76.8377 56 -76.5281 57 -77.0588 58 -77.0515 59 -40.0327 60 -40.3635 61 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-.636E+01 -.302E-02 -.253E-02 -.999E-03 0.956E+01 -.816E+03 -.217E+02 -.853E+01 0.865E+03 0.230E+02 -.103E+01 -.483E+02 -.121E+01 -.965E-04 0.275E-02 0.187E-03 -.239E+03 -.701E+03 0.231E+03 0.272E+03 0.704E+03 -.246E+03 -.330E+02 -.353E+01 0.155E+02 0.135E-02 -.321E-02 -.347E-02 ----------------------------------------------------------------------------------------------- -.745E+02 0.726E+02 0.349E+02 -.227E-12 0.000E+00 -.853E-13 0.745E+02 -.726E+02 -.348E+02 0.551E-03 -.340E-01 -.192E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51131 7.79708 0.67884 0.000696 0.014927 0.005731 6.51522 9.75575 4.81716 -0.003887 0.016475 -0.000359 0.76341 7.79011 2.08888 0.002749 0.011349 0.000480 0.76672 9.71456 3.44793 -0.010793 -0.000234 0.010331 6.60078 13.73825 4.76155 -0.020435 -0.028488 -0.011457 0.80154 13.62451 3.30321 0.064054 0.018412 0.005188 6.50935 11.62074 0.71285 -0.011118 0.006679 0.002427 6.48224 5.82273 4.79351 -0.002218 -0.007420 -0.006681 0.76681 11.61782 2.09348 -0.003681 -0.029023 -0.043313 0.73317 5.80328 3.39951 0.001507 0.000144 0.005595 2.70997 16.69516 5.60193 -0.084716 0.044339 0.178615 6.51435 7.80368 6.12511 0.001082 0.002005 0.005551 6.51428 9.73601 10.17008 0.003937 0.010483 -0.012566 0.76705 7.84035 7.52662 -0.002086 -0.007043 -0.010944 0.77268 9.83405 8.80349 -0.002925 -0.005021 0.004853 6.52816 13.61891 10.30904 0.021322 0.025900 -0.013807 0.79157 13.76385 8.89658 0.023061 0.223578 -0.071031 6.52272 11.75860 6.07789 0.005796 -0.006784 -0.009529 6.48328 5.80541 10.21528 0.001150 -0.003356 -0.003617 0.77724 11.82750 7.48544 -0.010305 -0.020195 -0.004804 0.73800 5.83619 8.83152 -0.000287 0.004786 -0.000670 2.67815 7.79721 0.67935 0.005078 -0.001324 0.009354 2.68208 9.76469 4.81730 0.007415 -0.034711 -0.051306 4.59432 7.80122 2.08791 0.002183 0.012378 -0.000827 4.59912 9.72459 3.45196 0.019268 0.014109 -0.009271 2.71277 13.70776 4.71220 0.003383 0.056635 0.076655 4.67130 13.70473 3.36134 -0.050350 0.060105 0.009414 2.70645 11.61717 0.74101 0.021291 -0.015548 0.022941 2.64825 5.82143 4.79173 0.000253 -0.006906 -0.011931 4.62249 11.66203 2.14142 0.002549 0.007276 0.004400 4.56557 5.81386 3.40164 0.002920 0.004652 -0.000278 2.67591 7.80753 6.11631 -0.000183 -0.033062 0.025793 2.68654 9.74120 10.18218 0.006532 0.000203 -0.013940 4.59189 7.81818 7.51617 0.006989 0.010667 -0.001591 4.59686 9.79724 8.80288 0.012448 0.001410 0.002514 2.70937 13.59946 10.33451 -0.005993 0.016525 0.014174 4.60055 13.71641 8.87834 -0.016206 0.090443 -0.025495 2.69220 11.76069 6.07425 0.008250 0.011505 0.013855 2.65319 5.80523 10.21709 0.003784 -0.010937 -0.005334 4.60413 11.78023 7.48919 0.019634 -0.008643 -0.007895 4.56715 5.82363 8.82794 0.000338 0.000130 0.003224 4.49933 16.79313 8.08802 -0.047882 0.025147 -0.067218 2.60390 14.99380 5.69201 0.019743 -0.081114 -0.153935 0.86456 14.93224 2.25730 -0.000403 -0.004458 0.019701 2.56635 4.51623 5.85727 -0.003170 0.008407 0.003283 0.64847 4.49322 2.34006 0.001368 0.003057 0.004497 2.78956 14.92256 0.51030 0.004323 0.000314 -0.002528 0.84870 15.31185 8.44462 -0.030667 -0.254649 0.162923 2.56613 4.50077 0.44533 -0.001801 -0.002218 -0.001155 0.65108 4.55578 7.73708 -0.000399 0.005637 0.003993 6.70963 14.95815 5.84162 0.046658 0.083937 0.010293 4.73096 14.97316 2.26965 0.002895 -0.028260 0.023654 6.39612 4.51899 5.86068 0.001227 -0.000256 -0.002735 4.48297 4.50615 2.33903 0.000724 -0.000001 0.005957 6.59909 14.94391 0.48444 0.010442 0.001412 -0.021795 4.53908 15.12665 8.07167 0.025195 -0.015003 0.030359 6.39776 4.50048 0.44318 0.000863 0.000382 -0.005453 4.48202 4.53615 7.74185 -0.000203 0.002322 0.004111 0.09321 15.04860 1.61522 -0.011743 0.012855 -0.022682 7.15578 4.43810 6.51354 0.002457 -0.003500 0.002039 1.40705 4.40271 1.68860 0.003418 0.000276 -0.000084 2.01934 15.04942 1.15686 -0.021165 0.001898 0.008743 0.87090 15.84375 7.59460 0.089605 0.056724 -0.144921 7.15655 4.40701 1.09405 0.002497 -0.001467 0.001420 1.41392 4.45737 7.09006 0.004662 0.004046 -0.001943 7.26365 15.77155 5.73480 -0.047435 -0.069470 0.048147 3.94294 15.08621 1.64800 0.015434 -0.003126 -0.014343 3.32592 4.42628 6.50837 0.004168 0.007249 0.002164 5.24164 4.41520 1.68752 0.001041 -0.002856 -0.000172 5.83704 15.06360 1.14712 -0.000839 -0.007214 0.012762 3.32477 4.41091 1.09688 0.003948 -0.001884 0.002388 5.24295 4.44491 7.09143 0.004606 -0.000583 0.000871 3.32702 19.10281 7.11207 -0.051545 -0.621327 -0.080529 3.37408 17.44697 7.01308 0.057879 -0.076478 0.076484 5.99633 17.25904 7.78063 -0.099780 0.005827 0.036913 2.04014 17.31665 4.26558 -0.066437 0.030198 0.042387 4.19750 17.18755 9.61175 -0.001655 0.002708 -0.122631 1.07651 16.73907 6.33478 0.007252 -0.033783 0.029040 3.34988 20.06176 7.14044 0.009074 0.760004 0.067406 4.23916 16.71480 4.89064 0.043163 -0.251171 -0.041859 ----------------------------------------------------------------------------------- total drift: 0.029795 -0.013945 0.058709 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9844244587 eV energy without entropy= -445.9050839210 energy(sigma->0) = -445.95797761 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.924 0.057 1.705 2 0.723 0.929 0.061 1.714 3 0.725 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.705 0.920 0.174 1.799 6 0.714 0.920 0.153 1.787 7 0.727 0.939 0.059 1.724 8 0.707 0.914 0.148 1.769 9 0.727 0.940 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.597 0.891 0.456 1.943 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.917 0.059 1.700 16 0.718 0.903 0.153 1.775 17 0.708 0.904 0.183 1.795 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.692 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.062 1.715 24 0.725 0.924 0.057 1.705 25 0.723 0.933 0.062 1.719 26 0.707 0.923 0.182 1.811 27 0.714 0.903 0.151 1.769 28 0.727 0.940 0.059 1.726 29 0.706 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.706 0.915 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.706 36 0.719 0.906 0.154 1.779 37 0.707 0.903 0.175 1.785 38 0.727 0.921 0.056 1.704 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.629 0.946 0.476 2.050 43 1.244 2.950 0.006 4.200 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.938 0.009 4.194 48 1.241 2.952 0.008 4.201 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.946 0.009 4.199 52 1.247 2.940 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.964 0.005 4.207 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.133 0.006 0.000 0.139 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.140 0.006 0.000 0.146 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 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.008 0.001 0.145 74 1.009 2.071 0.006 3.087 75 1.475 3.747 0.006 5.227 76 1.473 3.751 0.005 5.230 77 1.474 3.748 0.006 5.227 78 1.471 3.739 0.003 5.214 79 1.471 3.752 0.007 5.230 80 1.475 3.732 0.004 5.212 -------------------------------------------------- tot 61.81 110.32 5.03 177.16 total amount of memory used by VASP MPI-rank0 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. 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): 785.137 User time (sec): 783.313 System time (sec): 1.824 Elapsed time (sec): 785.175 Maximum memory used (kb): 1576672. Average memory used (kb): N/A Minor page faults: 186669 Major page faults: 0 Voluntary context switches: 8159