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 09:40:55 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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.849 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.346 0.657 0.525- 78 1.61 76 1.63 43 1.65 74 1.67 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.851 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.38 17 0.099 0.540 0.824- 48 1.62 16 2.34 36 2.37 20 2.38 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.692- 18 2.38 15 2.38 17 2.38 38 2.38 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 23 2.36 2 2.36 24 2.36 26 0.354 0.539 0.434- 43 1.65 27 2.36 6 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.600 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38 38 0.350 0.463 0.563- 23 2.37 26 2.38 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.660 0.740- 77 1.60 75 1.61 56 1.65 74 1.67 43 0.351 0.592 0.522- 11 1.65 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.68 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 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.119 0.596 0.754- 63 1.05 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.851 0.595 0.524- 66 0.98 5 1.65 52 0.615 0.589 0.209- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.593 0.595 0.743- 37 1.64 42 1.65 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 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.034 0.627 0.727- 48 1.05 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.944 0.621 0.524- 51 0.98 67 0.513 0.594 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.454 0.731 0.641- 74 1.15 74 0.465 0.686 0.635- 73 1.15 11 1.67 42 1.67 75 0.803 0.674 0.721- 42 1.61 76 0.362 0.681 0.386- 11 1.63 77 0.556 0.681 0.876- 42 1.60 78 0.143 0.668 0.551- 11 1.61 79 0.428 0.792 0.665- 80 0.568 0.762 0.537- 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) 0.848265380 0.307030800 0.063061950 0.848671500 0.385124950 0.444584880 0.098124150 0.306964800 0.193041880 0.098496260 0.383104330 0.317930120 0.855648800 0.541170020 0.435815970 0.103255620 0.537246520 0.307397250 0.848509400 0.458263270 0.065533580 0.844622790 0.229170580 0.442120090 0.099076140 0.458265730 0.192818140 0.094576170 0.228498650 0.314027990 0.345802100 0.657165090 0.525331430 0.848348930 0.307600100 0.564384860 0.849162650 0.383518180 0.938974740 0.098284040 0.308019190 0.693669270 0.099396080 0.386145160 0.812312790 0.850608570 0.536836320 0.949797820 0.098933900 0.539910780 0.823579200 0.850191330 0.464028470 0.562057570 0.844614120 0.228423400 0.942786230 0.099439650 0.464671260 0.692318940 0.094658780 0.229315720 0.814949880 0.348105260 0.307010400 0.063129400 0.348976690 0.384729330 0.444112410 0.598240950 0.307024090 0.192880250 0.599076820 0.383195230 0.317709510 0.353620450 0.538930440 0.433527870 0.605623260 0.538540780 0.309066500 0.350220360 0.458130670 0.066467590 0.344643900 0.228987570 0.442057500 0.600224260 0.459006180 0.194819780 0.594645420 0.228532050 0.313891590 0.348134750 0.307361550 0.564362010 0.349300850 0.383532280 0.939265650 0.598233050 0.307765750 0.693402550 0.599232670 0.385657930 0.812351480 0.349298780 0.536664350 0.951137080 0.598145540 0.539770530 0.822566290 0.349793800 0.463163540 0.562716600 0.344564810 0.228411900 0.942871320 0.600110820 0.463973020 0.692104210 0.594561500 0.229183710 0.814945110 0.599999760 0.659868780 0.740114850 0.351159980 0.592094080 0.521723260 0.112051550 0.589525080 0.211628230 0.333687890 0.177766460 0.541230480 0.083527020 0.176855300 0.216044220 0.361360760 0.588854280 0.046198840 0.118831070 0.596084280 0.754271550 0.333587310 0.176854340 0.041082430 0.083795030 0.178484000 0.714692920 0.850662530 0.594578790 0.523559540 0.615031970 0.589385990 0.209461080 0.833631650 0.178042780 0.541535210 0.583800950 0.176889010 0.215891680 0.862006770 0.589382220 0.044147700 0.592779100 0.594679450 0.742903810 0.833776000 0.176877250 0.041031080 0.583647520 0.178305950 0.714847130 0.012133540 0.593472810 0.151507350 0.932866510 0.174742450 0.601743270 0.182500190 0.173316450 0.155868660 0.261741660 0.593455800 0.106436880 0.033793380 0.626522110 0.727349900 0.932641940 0.173424760 0.101349820 0.183154830 0.174971320 0.654669730 0.943924930 0.621216470 0.523679430 0.513220880 0.593640000 0.150860960 0.432783690 0.174448700 0.601510630 0.682697920 0.173383950 0.155618460 0.762449900 0.593419700 0.104948900 0.432603960 0.173354520 0.101241290 0.682954560 0.174924610 0.654724500 0.454332470 0.731413520 0.641396150 0.465297800 0.686138110 0.635291260 0.803423850 0.674318420 0.721455510 0.362153540 0.681035660 0.385975750 0.556131870 0.680729710 0.875899110 0.142603450 0.668261580 0.550805360 0.427880870 0.792038500 0.664793120 0.567973820 0.761632480 0.536882020 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) 0.84826538 0.30703080 0.06306195 0.84867150 0.38512495 0.44458488 0.09812415 0.30696480 0.19304188 0.09849626 0.38310433 0.31793012 0.85564880 0.54117002 0.43581597 0.10325562 0.53724652 0.30739725 0.84850940 0.45826327 0.06553358 0.84462279 0.22917058 0.44212009 0.09907614 0.45826573 0.19281814 0.09457617 0.22849865 0.31402799 0.34580210 0.65716509 0.52533143 0.84834893 0.30760010 0.56438486 0.84916265 0.38351818 0.93897474 0.09828404 0.30801919 0.69366927 0.09939608 0.38614516 0.81231279 0.85060857 0.53683632 0.94979782 0.09893390 0.53991078 0.82357920 0.85019133 0.46402847 0.56205757 0.84461412 0.22842340 0.94278623 0.09943965 0.46467126 0.69231894 0.09465878 0.22931572 0.81494988 0.34810526 0.30701040 0.06312940 0.34897669 0.38472933 0.44411241 0.59824095 0.30702409 0.19288025 0.59907682 0.38319523 0.31770951 0.35362045 0.53893044 0.43352787 0.60562326 0.53854078 0.30906650 0.35022036 0.45813067 0.06646759 0.34464390 0.22898757 0.44205750 0.60022426 0.45900618 0.19481978 0.59464542 0.22853205 0.31389159 0.34813475 0.30736155 0.56436201 0.34930085 0.38353228 0.93926565 0.59823305 0.30776575 0.69340255 0.59923267 0.38565793 0.81235148 0.34929878 0.53666435 0.95113708 0.59814554 0.53977053 0.82256629 0.34979380 0.46316354 0.56271660 0.34456481 0.22841190 0.94287132 0.60011082 0.46397302 0.69210421 0.59456150 0.22918371 0.81494511 0.59999976 0.65986878 0.74011485 0.35115998 0.59209408 0.52172326 0.11205155 0.58952508 0.21162823 0.33368789 0.17776646 0.54123048 0.08352702 0.17685530 0.21604422 0.36136076 0.58885428 0.04619884 0.11883107 0.59608428 0.75427155 0.33358731 0.17685434 0.04108243 0.08379503 0.17848400 0.71469292 0.85066253 0.59457879 0.52355954 0.61503197 0.58938599 0.20946108 0.83363165 0.17804278 0.54153521 0.58380095 0.17688901 0.21589168 0.86200677 0.58938222 0.04414770 0.59277910 0.59467945 0.74290381 0.83377600 0.17687725 0.04103108 0.58364752 0.17830595 0.71484713 0.01213354 0.59347281 0.15150735 0.93286651 0.17474245 0.60174327 0.18250019 0.17331645 0.15586866 0.26174166 0.59345580 0.10643688 0.03379338 0.62652211 0.72734990 0.93264194 0.17342476 0.10134982 0.18315483 0.17497132 0.65466973 0.94392493 0.62121647 0.52367943 0.51322088 0.59364000 0.15086096 0.43278369 0.17444870 0.60151063 0.68269792 0.17338395 0.15561846 0.76244990 0.59341970 0.10494890 0.43260396 0.17335452 0.10124129 0.68295456 0.17492461 0.65472450 0.45433247 0.73141352 0.64139615 0.46529780 0.68613811 0.63529126 0.80342385 0.67431842 0.72145551 0.36215354 0.68103566 0.38597575 0.55613187 0.68072971 0.87589911 0.14260345 0.66826158 0.55080536 0.42788087 0.79203850 0.66479312 0.56797382 0.76163248 0.53688202 position of ions in cartesian coordinates (Angst): 6.50034243 7.77592345 0.68341875 6.50345457 9.75375151 4.81808194 0.75193517 7.77425192 2.09204504 0.75478669 9.70257688 3.44549137 6.55692232 13.70578016 4.72305098 0.79125814 13.60641281 3.33134392 6.50221238 11.60606723 0.71020445 6.47242890 5.80401994 4.79137037 0.75923037 11.60612953 2.08962032 0.72474665 5.78700251 3.40320297 2.64991607 16.64349450 5.69315329 6.50098269 7.79034165 6.11638547 6.50721830 9.71305813 10.17591339 0.75316043 7.80095561 7.51747423 0.76168210 9.77958955 8.80324491 6.51829853 13.59602401 10.29320592 0.75814037 13.67388840 8.92534192 6.51510118 11.75207784 6.09116402 6.47236246 5.78509671 10.21721950 0.76201598 11.76835727 7.50284036 0.72537970 5.80769579 8.83182374 2.66756542 7.77540679 0.68414972 2.67424327 9.74373196 4.81296166 4.58438022 7.77575351 2.09029342 4.59078558 9.70487903 3.44310056 2.70982887 13.64906011 4.69825424 4.64095160 13.63919150 3.34943402 2.68377364 11.60270897 0.72032655 2.64104067 5.79938500 4.79069206 4.59957853 11.62488232 2.11131261 4.55682732 5.78784840 3.40172477 2.66779140 7.78430009 6.11613784 2.67672734 9.71341523 10.17906606 4.58431969 7.79453694 7.51458372 4.59197987 9.76724987 8.80366420 2.67671148 13.59166866 10.30771983 4.58364909 13.67033640 8.91436475 2.68050487 11.73017245 6.09830610 2.64043460 5.78480546 10.21814164 4.59870922 11.75067350 7.50051327 4.55618423 5.80435248 8.83177204 4.59785816 16.71196870 8.02081706 2.69097404 14.99549309 5.65405062 0.85866223 14.93043008 2.29347015 2.55708367 4.50214892 5.86545543 0.64007591 4.47907270 2.34132738 2.76914364 14.91344127 0.50066884 0.91061437 15.09654969 8.17423690 2.55631292 4.47904839 0.44522098 0.64212969 4.52032148 7.74531299 6.51871203 15.05842135 5.67395086 4.71305149 14.92690746 2.26998418 6.38820270 4.50914705 5.86875787 4.47372506 4.47992645 2.33967427 6.60564408 14.92681198 0.47844010 4.54252552 15.06097069 8.05104174 6.38930887 4.47962861 0.44466448 4.47254931 4.51581215 7.74698421 0.09298053 15.03041108 1.64192454 7.14864935 4.42556224 6.52124827 1.39851721 4.38944708 1.68918919 2.00575251 15.02998028 1.15348414 0.25896205 15.86742426 7.88247998 7.14692845 4.39219016 1.09835435 1.40353378 4.43135864 7.09482608 7.23339113 15.73305256 5.67525014 3.93286293 15.03464537 1.63491945 3.31646469 4.41812267 6.51872709 5.23158243 4.39115659 1.68647771 5.84272983 15.02906601 1.13735852 3.31508741 4.39041124 1.09717818 5.23354909 4.43017566 7.09541963 3.48159515 18.52392509 6.95097684 3.56562357 17.37727100 6.88481656 6.15671730 17.07792317 7.81860094 2.77521879 17.24804533 4.18291956 4.26169413 17.24029678 9.49234639 1.09278450 16.92452643 5.96922090 3.27889389 20.05932546 7.20453589 4.35244018 19.28925651 5.81833004 -------------------------------------------------------------------------------------------------------- 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 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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 2361 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2095331E+04 (-0.1159704E+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 = 22337.32812547 -Hartree energ DENC = -36525.31579483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.53005203 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01136217 eigenvalues EBANDS = -526.30980702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.33129071 eV energy without entropy = 2095.31992853 energy(sigma->0) = 2095.32750331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2232255E+04 (-0.2142921E+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 = 22337.32812547 -Hartree energ DENC = -36525.31579483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.53005203 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01057799 eigenvalues EBANDS = -2758.56399860 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.92368505 eV energy without entropy = -136.93426304 energy(sigma->0) = -136.92721105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3270528E+03 (-0.3229362E+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 = 22337.32812547 -Hartree energ DENC = -36525.31579483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.53005203 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03202959 eigenvalues EBANDS = -3085.57420708 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.97650113 eV energy without entropy = -463.94447153 energy(sigma->0) = -463.96582459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1300124E+02 (-0.1294982E+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 = 22337.32812547 -Hartree energ DENC = -36525.31579483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.53005203 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03088008 eigenvalues EBANDS = -3098.57659655 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.97774107 eV energy without entropy = -476.94686100 energy(sigma->0) = -476.96744771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2132 total energy-change (2. order) :-0.4765363E+00 (-0.4763123E+00) number of electron 325.9999690 magnetization augmentation part 12.2931962 magnetization Broyden mixing: rms(total) = 0.43078E+01 rms(broyden)= 0.43048E+01 rms(prec ) = 0.45073E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -36525.31579483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.53005203 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03082898 eigenvalues EBANDS = -3099.05318398 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.45427741 eV energy without entropy = -477.42344843 energy(sigma->0) = -477.44400108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2787984E+02 (-0.1468327E+02) number of electron 325.9999668 magnetization augmentation part 7.8596511 magnetization Broyden mixing: rms(total) = 0.40859E+01 rms(broyden)= 0.40836E+01 rms(prec ) = 0.44865E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5400 0.5400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -36913.78075220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.50053475 PAW double counting = 19942.95823578 -19274.41456541 entropy T*S EENTRO = 0.04338720 eigenvalues EBANDS = -2703.09127372 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.57443393 eV energy without entropy = -449.61782113 energy(sigma->0) = -449.58889633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.4597131E+01 (-0.1754420E+02) number of electron 325.9999745 magnetization augmentation part 9.5884563 magnetization Broyden mixing: rms(total) = 0.21722E+01 rms(broyden)= 0.21690E+01 rms(prec ) = 0.23066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7616 1.1595 0.3637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -36949.51426181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.99587335 PAW double counting = 23531.77207616 -22861.29236384 entropy T*S EENTRO = -0.01997382 eigenvalues EBANDS = -2672.32291465 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.17156493 eV energy without entropy = -454.15159112 energy(sigma->0) = -454.16490700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.6412641E+01 (-0.9615981E+00) number of electron 325.9999742 magnetization augmentation part 9.6458227 magnetization Broyden mixing: rms(total) = 0.13592E+01 rms(broyden)= 0.13591E+01 rms(prec ) = 0.14926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1184 0.4080 0.9517 1.9955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -36997.98190672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.80994211 PAW double counting = 29056.60792311 -28387.05350031 entropy T*S EENTRO = -0.01338615 eigenvalues EBANDS = -2621.33799596 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.75892424 eV energy without entropy = -447.74553810 energy(sigma->0) = -447.75446219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2248903E+01 (-0.1826464E+01) number of electron 325.9999726 magnetization augmentation part 8.8145203 magnetization Broyden mixing: rms(total) = 0.11881E+01 rms(broyden)= 0.11792E+01 rms(prec ) = 0.12409E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 1.9799 0.9652 0.3948 0.2272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37025.20193525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.18458359 PAW double counting = 34864.34226525 -34196.07501714 entropy T*S EENTRO = 0.03346643 eigenvalues EBANDS = -2597.00338358 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51002103 eV energy without entropy = -445.54348745 energy(sigma->0) = -445.52117650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.6733768E+00 (-0.4432794E+00) number of electron 325.9999719 magnetization augmentation part 8.7960135 magnetization Broyden mixing: rms(total) = 0.11103E+01 rms(broyden)= 0.11097E+01 rms(prec ) = 0.11662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8355 1.9258 0.9645 0.4049 0.4413 0.4413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.93043462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.22939166 PAW double counting = 34985.06552906 -34316.53069504 entropy T*S EENTRO = 0.02053894 eigenvalues EBANDS = -2594.90097388 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83664420 eV energy without entropy = -444.85718314 energy(sigma->0) = -444.84349051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.6330282E+00 (-0.4411254E-01) number of electron 325.9999725 magnetization augmentation part 8.8196589 magnetization Broyden mixing: rms(total) = 0.10048E+01 rms(broyden)= 0.10042E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 1.6737 0.9570 0.9570 0.9391 0.4109 0.3061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37025.60880740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.02756178 PAW double counting = 34661.85540173 -33993.08450531 entropy T*S EENTRO = 0.00565398 eigenvalues EBANDS = -2595.60892049 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20361602 eV energy without entropy = -444.20927000 energy(sigma->0) = -444.20550068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4452902E+00 (-0.1694442E+01) number of electron 325.9999738 magnetization augmentation part 9.5950237 magnetization Broyden mixing: rms(total) = 0.93550E+00 rms(broyden)= 0.92439E+00 rms(prec ) = 0.10473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9140 2.1622 1.0168 1.0168 0.7508 0.7508 0.4009 0.3000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37027.85181052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.13826974 PAW double counting = 33580.82771228 -32911.44604186 entropy T*S EENTRO = -0.00975323 eigenvalues EBANDS = -2593.51728231 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.64890624 eV energy without entropy = -444.63915301 energy(sigma->0) = -444.64565516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1223004E+01 (-0.7224751E-01) number of electron 325.9999722 magnetization augmentation part 9.0114292 magnetization Broyden mixing: rms(total) = 0.43695E+00 rms(broyden)= 0.42654E+00 rms(prec ) = 0.45413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8888 2.2761 1.1188 1.1188 0.6019 0.6019 0.6963 0.4019 0.2947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37027.98998919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.64670880 PAW double counting = 34663.40531575 -33994.13484594 entropy T*S EENTRO = 0.00088958 eigenvalues EBANDS = -2593.56398073 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.42590207 eV energy without entropy = -443.42679164 energy(sigma->0) = -443.42619859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1364859E+00 (-0.2731453E+00) number of electron 325.9999734 magnetization augmentation part 9.4746515 magnetization Broyden mixing: rms(total) = 0.79304E+00 rms(broyden)= 0.78735E+00 rms(prec ) = 0.87449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8199 2.2727 1.1742 0.8940 0.8940 0.6184 0.6184 0.4054 0.3066 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37030.52824115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.66323068 PAW double counting = 34567.64474808 -33898.24583003 entropy T*S EENTRO = -0.02487526 eigenvalues EBANDS = -2591.28142002 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.56238801 eV energy without entropy = -443.53751276 energy(sigma->0) = -443.55409626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2448792E+00 (-0.4596079E-01) number of electron 325.9999728 magnetization augmentation part 9.1799004 magnetization Broyden mixing: rms(total) = 0.13681E+00 rms(broyden)= 0.12537E+00 rms(prec ) = 0.13775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8990 2.2619 1.3665 1.3665 0.6827 0.6827 0.8505 0.8505 0.3999 0.3118 0.2174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37028.76967560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77191568 PAW double counting = 34656.97012745 -33987.58549943 entropy T*S EENTRO = -0.03873195 eigenvalues EBANDS = -2592.87564462 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31750879 eV energy without entropy = -443.27877685 energy(sigma->0) = -443.30459815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.9594307E-01 (-0.1005098E-01) number of electron 325.9999730 magnetization augmentation part 9.2876873 magnetization Broyden mixing: rms(total) = 0.34682E+00 rms(broyden)= 0.34635E+00 rms(prec ) = 0.38230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 2.2048 1.7722 1.7722 0.7055 0.7055 0.8786 0.8786 0.6792 0.4004 0.3068 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37027.83746567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72203711 PAW double counting = 34635.43378039 -33965.94856684 entropy T*S EENTRO = -0.06588517 eigenvalues EBANDS = -2593.92735135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.41345186 eV energy without entropy = -443.34756669 energy(sigma->0) = -443.39149014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.3361484E-01 (-0.4300421E-02) number of electron 325.9999730 magnetization augmentation part 9.2479595 magnetization Broyden mixing: rms(total) = 0.22519E+00 rms(broyden)= 0.22468E+00 rms(prec ) = 0.25198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9715 2.4968 1.9259 1.2699 1.1056 1.1056 0.9884 0.6702 0.6702 0.5138 0.3980 0.3070 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37027.36178568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.78949342 PAW double counting = 34698.52599569 -34029.01044235 entropy T*S EENTRO = -0.05192980 eigenvalues EBANDS = -2594.48116798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.37983702 eV energy without entropy = -443.32790723 energy(sigma->0) = -443.36252709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1885012E-01 (-0.1369442E-01) number of electron 325.9999725 magnetization augmentation part 9.0591198 magnetization Broyden mixing: rms(total) = 0.21243E+00 rms(broyden)= 0.20797E+00 rms(prec ) = 0.22820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9046 2.5197 1.8498 1.1527 1.1527 1.1475 1.0599 0.6733 0.6733 0.5200 0.3981 0.3068 0.2060 0.0997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.14771788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91217974 PAW double counting = 34784.24695853 -34114.73995143 entropy T*S EENTRO = -0.00487239 eigenvalues EBANDS = -2595.87528338 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.39868714 eV energy without entropy = -443.39381475 energy(sigma->0) = -443.39706301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.5118662E-02 (-0.1003988E-02) number of electron 325.9999725 magnetization augmentation part 9.0559941 magnetization Broyden mixing: rms(total) = 0.20624E+00 rms(broyden)= 0.20608E+00 rms(prec ) = 0.22659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 2.5403 1.5980 1.5980 1.2028 1.2028 0.9470 0.6817 0.6817 0.4587 0.4587 0.5303 0.3986 0.3074 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.13448445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91736697 PAW double counting = 34789.96716171 -34120.46376729 entropy T*S EENTRO = -0.00635101 eigenvalues EBANDS = -2595.89373140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40380580 eV energy without entropy = -443.39745479 energy(sigma->0) = -443.40168879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1618769E-01 (-0.6568881E-03) number of electron 325.9999725 magnetization augmentation part 9.0786722 magnetization Broyden mixing: rms(total) = 0.14034E+00 rms(broyden)= 0.14013E+00 rms(prec ) = 0.15554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9429 2.3585 2.1078 2.1078 0.6466 0.6466 0.9142 0.8757 0.8757 0.7741 0.7741 0.7399 0.3076 0.3970 0.4115 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.18937700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92968424 PAW double counting = 34787.14260122 -34117.62876185 entropy T*S EENTRO = -0.01706660 eigenvalues EBANDS = -2595.83469780 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.38761811 eV energy without entropy = -443.37055151 energy(sigma->0) = -443.38192925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2314905E-02 (-0.1496154E-02) number of electron 325.9999727 magnetization augmentation part 9.1501040 magnetization Broyden mixing: rms(total) = 0.31686E-01 rms(broyden)= 0.26840E-01 rms(prec ) = 0.29738E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9567 2.6021 2.0081 2.0081 0.9872 0.9872 1.0251 1.0251 0.6636 0.6636 0.8294 0.5662 0.5662 0.3981 0.4624 0.3076 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.36748830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89864726 PAW double counting = 34772.61661030 -34103.08292758 entropy T*S EENTRO = -0.03995135 eigenvalues EBANDS = -2595.62482302 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.38993302 eV energy without entropy = -443.34998166 energy(sigma->0) = -443.37661590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1153602E-01 (-0.2666270E-03) number of electron 325.9999726 magnetization augmentation part 9.1390304 magnetization Broyden mixing: rms(total) = 0.15073E-01 rms(broyden)= 0.15027E-01 rms(prec ) = 0.16799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9742 2.6101 2.2379 2.2379 1.0616 1.0616 0.9384 0.8473 0.8473 0.6672 0.6672 0.7354 0.6556 0.6556 0.3979 0.4266 0.3076 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.42251434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90702137 PAW double counting = 34786.65692668 -34117.12799406 entropy T*S EENTRO = -0.03575602 eigenvalues EBANDS = -2595.58915235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40146904 eV energy without entropy = -443.36571302 energy(sigma->0) = -443.38955037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1967598E-02 (-0.9217201E-04) number of electron 325.9999727 magnetization augmentation part 9.1425003 magnetization Broyden mixing: rms(total) = 0.91149E-02 rms(broyden)= 0.90878E-02 rms(prec ) = 0.10217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0173 2.9378 2.4572 2.4572 1.1142 1.1142 0.8625 0.8625 0.9785 0.9785 0.6635 0.6635 0.6089 0.6089 0.6583 0.3076 0.3979 0.4325 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.52488402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91811125 PAW double counting = 34800.24794382 -34130.72503598 entropy T*S EENTRO = -0.03617470 eigenvalues EBANDS = -2595.49339668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40343664 eV energy without entropy = -443.36726194 energy(sigma->0) = -443.39137841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2193478E-02 (-0.5191814E-04) number of electron 325.9999727 magnetization augmentation part 9.1479418 magnetization Broyden mixing: rms(total) = 0.12406E-01 rms(broyden)= 0.12237E-01 rms(prec ) = 0.13679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 3.5042 2.6063 2.6063 1.1676 1.1676 1.0218 1.0218 0.9621 0.6608 0.6608 0.8215 0.7222 0.7222 0.7197 0.7197 0.3076 0.3979 0.4313 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.50669640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92859272 PAW double counting = 34809.26898128 -34139.74831044 entropy T*S EENTRO = -0.03872036 eigenvalues EBANDS = -2595.51947660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40563012 eV energy without entropy = -443.36690976 energy(sigma->0) = -443.39272333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1507489E-02 (-0.5325827E-04) number of electron 325.9999726 magnetization augmentation part 9.1432723 magnetization Broyden mixing: rms(total) = 0.74012E-02 rms(broyden)= 0.73610E-02 rms(prec ) = 0.77219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0689 3.5604 2.5533 2.5533 1.4387 1.4387 0.8888 0.8888 0.6633 0.6633 0.8400 0.8400 0.8890 0.8890 0.6310 0.6310 0.6660 0.3076 0.3979 0.4314 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.48004609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93496976 PAW double counting = 34814.65202638 -34145.13779019 entropy T*S EENTRO = -0.03736266 eigenvalues EBANDS = -2595.54893448 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40713761 eV energy without entropy = -443.36977494 energy(sigma->0) = -443.39468339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3797335E-03 (-0.1211440E-04) number of electron 325.9999726 magnetization augmentation part 9.1448005 magnetization Broyden mixing: rms(total) = 0.63284E-02 rms(broyden)= 0.63188E-02 rms(prec ) = 0.67553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 4.0665 2.4995 2.4995 1.5035 1.5035 1.1385 1.1385 0.8917 0.8917 0.6614 0.6614 0.9167 0.7529 0.7529 0.7225 0.6638 0.6638 0.3076 0.3979 0.4313 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.50579003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93368298 PAW double counting = 34814.93430045 -34145.42075105 entropy T*S EENTRO = -0.03806881 eigenvalues EBANDS = -2595.52089057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40751734 eV energy without entropy = -443.36944854 energy(sigma->0) = -443.39482774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4793647E-03 (-0.9598089E-05) number of electron 325.9999727 magnetization augmentation part 9.1491620 magnetization Broyden mixing: rms(total) = 0.14340E-01 rms(broyden)= 0.14303E-01 rms(prec ) = 0.15792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 5.1896 2.6132 2.2949 2.2949 1.4677 1.4677 0.9415 0.9415 0.9705 0.9705 0.6616 0.6616 0.8012 0.8012 0.8222 0.6495 0.6495 0.7141 0.3076 0.3979 0.4312 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.59062439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93349407 PAW double counting = 34814.72397389 -34145.21170652 entropy T*S EENTRO = -0.03949356 eigenvalues EBANDS = -2595.43363987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40799671 eV energy without entropy = -443.36850315 energy(sigma->0) = -443.39483219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2245725E-03 (-0.1771725E-04) number of electron 325.9999727 magnetization augmentation part 9.1444064 magnetization Broyden mixing: rms(total) = 0.35169E-02 rms(broyden)= 0.32723E-02 rms(prec ) = 0.36337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 5.1604 2.6684 2.3266 2.3266 1.4962 1.4962 0.9371 0.9371 0.9682 0.9682 0.6616 0.6616 0.8143 0.8143 0.7673 0.7673 0.6514 0.6514 0.2071 0.3076 0.3979 0.4312 0.4907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.56336738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93435486 PAW double counting = 34815.72160056 -34146.20951016 entropy T*S EENTRO = -0.03781789 eigenvalues EBANDS = -2595.46348094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40822128 eV energy without entropy = -443.37040339 energy(sigma->0) = -443.39561532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1836506E-03 (-0.1813170E-05) number of electron 325.9999726 magnetization augmentation part 9.1445081 magnetization Broyden mixing: rms(total) = 0.31688E-02 rms(broyden)= 0.31636E-02 rms(prec ) = 0.35218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 5.4555 2.7444 2.3160 2.3160 1.3845 1.3845 0.9305 0.9305 0.9761 0.9761 0.9529 0.9529 0.6616 0.6616 0.7200 0.7200 0.7911 0.7148 0.6481 0.6481 0.3076 0.3979 0.4312 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.52341076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93256471 PAW double counting = 34813.86623025 -34144.35324943 entropy T*S EENTRO = -0.03785325 eigenvalues EBANDS = -2595.50268612 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40840493 eV energy without entropy = -443.37055168 energy(sigma->0) = -443.39578718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.7268477E-04 (-0.6300306E-06) number of electron 325.9999726 magnetization augmentation part 9.1446357 magnetization Broyden mixing: rms(total) = 0.28917E-02 rms(broyden)= 0.28908E-02 rms(prec ) = 0.32715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2383 5.7629 2.8355 2.3200 2.3200 1.9302 1.9302 0.9511 0.9511 1.1303 1.0226 1.0226 0.6616 0.6616 0.7996 0.7996 0.8919 0.8919 0.6551 0.6551 0.7493 0.6710 0.2071 0.3076 0.3979 0.4312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.49648369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93128724 PAW double counting = 34812.48746964 -34142.97438168 entropy T*S EENTRO = -0.03777645 eigenvalues EBANDS = -2595.52859235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40847761 eV energy without entropy = -443.37070116 energy(sigma->0) = -443.39588546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.1032571E-03 (-0.2374284E-05) number of electron 325.9999726 magnetization augmentation part 9.1449666 magnetization Broyden mixing: rms(total) = 0.32822E-02 rms(broyden)= 0.32788E-02 rms(prec ) = 0.36156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 6.5821 2.7633 2.5278 2.5278 1.7064 1.7064 0.9655 0.9655 1.0541 1.0541 1.1944 0.6617 0.6617 0.7653 0.7653 0.8595 0.8595 0.9032 0.6554 0.6554 0.7756 0.6666 0.2071 0.3076 0.3979 0.4312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.41592512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92865984 PAW double counting = 34808.47034599 -34138.95564776 entropy T*S EENTRO = -0.03781580 eigenvalues EBANDS = -2595.60819769 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40858087 eV energy without entropy = -443.37076507 energy(sigma->0) = -443.39597560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.2380861E-04 (-0.9268297E-06) number of electron 325.9999726 magnetization augmentation part 9.1435928 magnetization Broyden mixing: rms(total) = 0.88661E-03 rms(broyden)= 0.80294E-03 rms(prec ) = 0.84234E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2456 6.5432 2.8787 2.4137 2.4137 1.7701 1.7701 1.1726 1.1726 1.3263 0.9404 0.9404 0.6616 0.6616 0.9230 0.9230 0.7649 0.7649 0.8504 0.8504 0.6524 0.6524 0.6659 0.2071 0.3076 0.3979 0.4312 0.5744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.41171424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92963916 PAW double counting = 34809.41491465 -34139.90035694 entropy T*S EENTRO = -0.03725101 eigenvalues EBANDS = -2595.61383597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40860468 eV energy without entropy = -443.37135367 energy(sigma->0) = -443.39618767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1637802E-04 (-0.5724628E-06) number of electron 325.9999726 magnetization augmentation part 9.1438602 magnetization Broyden mixing: rms(total) = 0.85332E-03 rms(broyden)= 0.85195E-03 rms(prec ) = 0.95499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 6.7987 2.8263 2.3928 2.3928 2.1875 2.1875 1.1046 1.1046 1.2446 0.9400 0.9400 0.9721 0.9721 0.6616 0.6616 0.7842 0.7842 0.8852 0.8852 0.6539 0.6539 0.8298 0.2071 0.3076 0.3979 0.4312 0.7247 0.6429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.41386459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92980901 PAW double counting = 34809.45300536 -34139.93838933 entropy T*S EENTRO = -0.03739001 eigenvalues EBANDS = -2595.61179116 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40862106 eV energy without entropy = -443.37123104 energy(sigma->0) = -443.39615772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.8678879E-05 (-0.1942708E-06) number of electron 325.9999726 magnetization augmentation part 9.1438602 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22337.32812547 -Hartree energ DENC = -37026.39833374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92935330 PAW double counting = 34809.08900934 -34139.57445926 entropy T*S EENTRO = -0.03748311 eigenvalues EBANDS = -2595.62671595 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40862974 eV energy without entropy = -443.37114663 energy(sigma->0) = -443.39613537 -------------------------------------------------------------------------------------------------------- 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 -89.8521 2 -89.8822 3 -89.8518 4 -89.8524 5 -89.9820 6 -89.9815 7 -89.7074 8 -90.1929 9 -89.7204 10 -90.1852 11 -90.3202 12 -89.8239 13 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0.879E+02 -.181E+02 -.147E+02 0.158E-03 -.111E+00 0.716E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50034 7.77592 0.68342 -0.001063 -0.003877 -0.013309 6.50345 9.75375 4.81808 -0.000427 -0.006883 0.009514 0.75194 7.77425 2.09205 0.001973 -0.003784 0.014088 0.75479 9.70258 3.44549 -0.005287 0.001342 -0.006393 6.55692 13.70578 4.72305 0.014088 0.073043 0.057626 0.79126 13.60641 3.33134 0.006391 0.020213 -0.045429 6.50221 11.60607 0.71020 -0.007089 -0.001235 -0.005739 6.47243 5.80402 4.79137 0.004440 0.006575 0.005591 0.75923 11.60613 2.08962 0.001503 -0.004588 0.010340 0.72475 5.78700 3.40320 0.002104 0.003417 -0.006193 2.64992 16.64349 5.69315 -0.199130 0.582754 -0.814276 6.50098 7.79034 6.11639 0.006367 -0.000303 -0.009776 6.50722 9.71306 10.17591 -0.003057 0.005354 0.007194 0.75316 7.80096 7.51747 0.006496 -0.006375 0.023649 0.76168 9.77959 8.80324 -0.003755 -0.025077 -0.022026 6.51830 13.59602 10.29321 -0.131785 -0.011121 0.086240 0.75814 13.67389 8.92534 -0.083049 -0.181222 0.181904 6.51510 11.75208 6.09116 -0.008703 -0.014593 -0.009341 6.47236 5.78510 10.21722 0.005987 0.002784 0.000614 0.76202 11.76836 7.50284 -0.021882 -0.116770 0.004868 0.72538 5.80770 8.83182 0.005097 0.007787 -0.012823 2.66757 7.77541 0.68415 0.001091 -0.003536 -0.014063 2.67424 9.74373 4.81296 -0.004486 -0.004921 0.006672 4.58438 7.77575 2.09029 -0.000636 -0.003178 0.017115 4.59079 9.70488 3.44310 0.001444 0.002049 -0.002970 2.70983 13.64906 4.69825 0.010039 0.210077 0.077233 4.64095 13.63919 3.34943 0.015562 -0.043786 -0.097659 2.68377 11.60271 0.72033 0.016794 0.016004 -0.003933 2.64104 5.79938 4.79069 0.003314 0.004524 0.002109 4.59958 11.62488 2.11131 0.001153 -0.037314 -0.000791 4.55683 5.78785 3.40172 0.002900 0.006644 -0.003605 2.66779 7.78430 6.11614 0.002062 -0.001838 -0.010643 2.67673 9.71342 10.17907 0.000559 0.005715 0.012503 4.58432 7.79454 7.51458 0.004896 -0.000650 0.017746 4.59198 9.76725 8.80366 -0.001649 -0.000124 -0.012523 2.67671 13.59167 10.30772 0.031010 -0.036536 0.061937 4.58365 13.67034 8.91436 -0.021266 0.022489 0.012143 2.68050 11.73017 6.09831 0.001586 0.002368 0.008419 2.64043 5.78481 10.21814 0.003278 0.003147 0.001353 4.59871 11.75067 7.50051 -0.001812 0.012310 0.027352 4.55618 5.80435 8.83177 0.004195 0.003140 -0.006525 4.59786 16.71197 8.02082 0.004246 -0.060283 0.194025 2.69097 14.99549 5.65405 0.418237 0.224758 -0.156123 0.85866 14.93043 2.29347 -0.015868 -0.039402 0.014578 2.55708 4.50215 5.86546 0.005555 0.000469 0.007392 0.64008 4.47907 2.34133 0.001759 -0.003313 -0.010897 2.76914 14.91344 0.50067 -0.001925 -0.040560 -0.015611 0.91061 15.09655 8.17424 -1.334207 2.617965 -1.161821 2.55631 4.47905 0.44522 0.002682 -0.001554 0.008826 0.64213 4.52032 7.74531 0.001577 -0.007309 -0.009047 6.51871 15.05842 5.67395 0.045413 0.048681 0.006478 4.71305 14.92691 2.26998 -0.042383 -0.015312 0.092875 6.38820 4.50915 5.86876 0.003770 0.000119 0.007215 4.47373 4.47993 2.33967 0.002415 0.001088 -0.008400 6.60564 14.92681 0.47844 0.033631 -0.035248 -0.028960 4.54253 15.06097 8.05104 0.027111 0.232749 -0.085143 6.38931 4.47963 0.44466 0.001311 0.000031 0.010063 4.47255 4.51581 7.74698 0.002758 -0.005828 -0.009437 0.09298 15.03041 1.64192 0.005352 0.004321 0.008282 7.14865 4.42556 6.52125 -0.000523 -0.006878 -0.003558 1.39852 4.38945 1.68919 -0.000674 -0.005939 0.002725 2.00575 15.02998 1.15348 0.005070 0.013470 -0.003645 0.25896 15.86742 7.88248 1.444138 -2.156935 0.954205 7.14693 4.39219 1.09835 -0.000006 -0.007663 -0.005178 1.40353 4.43136 7.09483 -0.001462 -0.007756 0.003329 7.23339 15.73305 5.67525 -0.059684 -0.051697 -0.118270 3.93286 15.03465 1.63492 0.008970 0.011018 0.018695 3.31646 4.41812 6.51873 0.001070 -0.006622 -0.004065 5.23158 4.39116 1.68648 -0.001629 -0.005564 0.005538 5.84273 15.02907 1.13736 -0.012403 0.022082 -0.004511 3.31509 4.39041 1.09718 -0.001188 -0.006385 -0.002529 5.23355 4.43018 7.09542 -0.000053 -0.008959 0.003409 3.48160 18.52393 6.95098 0.060201 -1.655484 -0.136338 3.56562 17.37727 6.88482 -0.348219 0.057601 0.563257 6.15672 17.07792 7.81860 0.053669 -0.091493 0.004802 2.77522 17.24805 4.18292 0.304270 -0.653023 0.909473 4.26169 17.24030 9.49235 0.070506 -0.050321 0.018619 1.09278 16.92453 5.96922 -0.907574 0.085197 0.126994 3.27889 20.05933 7.20454 0.390089 -0.429307 -0.491032 4.35244 19.28926 5.81833 0.174747 1.549262 -0.254409 ----------------------------------------------------------------------------------- total drift: -0.020119 -0.006835 0.016622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.4086297357 eV energy without entropy= -443.3711466278 energy(sigma->0) = -443.39613537 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.926 0.061 1.710 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.704 0.924 0.165 1.793 6 0.710 0.928 0.152 1.789 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.149 1.770 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.149 1.772 11 0.628 0.941 0.466 2.035 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.712 0.925 0.152 1.789 17 0.706 0.931 0.185 1.823 18 0.726 0.919 0.056 1.700 19 0.706 0.917 0.149 1.773 20 0.727 0.920 0.055 1.702 21 0.706 0.915 0.149 1.770 22 0.725 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.925 0.057 1.706 25 0.723 0.932 0.062 1.718 26 0.704 0.919 0.167 1.790 27 0.710 0.923 0.152 1.785 28 0.726 0.940 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.936 0.059 1.722 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.712 0.923 0.153 1.788 37 0.704 0.914 0.172 1.790 38 0.725 0.921 0.056 1.703 39 0.706 0.917 0.149 1.773 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.149 1.771 42 0.628 0.949 0.479 2.056 43 1.237 2.965 0.005 4.207 44 1.247 2.934 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.192 48 1.237 2.934 0.007 4.179 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.942 0.010 4.195 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.235 2.971 0.005 4.212 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.125 0.004 0.000 0.129 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 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 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.115 0.004 0.000 0.118 74 0.967 2.227 0.007 3.202 75 1.472 3.753 0.005 5.230 76 1.475 3.735 0.005 5.215 77 1.474 3.750 0.006 5.230 78 1.471 3.766 0.005 5.241 79 1.497 3.570 0.001 5.068 80 1.500 3.573 0.002 5.074 -------------------------------------------------- tot 61.78 110.33 5.01 177.11 total amount of memory used by VASP MPI-rank0 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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): 856.526 User time (sec): 854.378 System time (sec): 2.148 Elapsed time (sec): 856.670 Maximum memory used (kb): 1599908. Average memory used (kb): N/A Minor page faults: 190664 Major page faults: 0 Voluntary context switches: 10379