vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 11:36:52 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 0.099 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 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 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 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.341 0.658 0.525- 76 1.58 78 1.63 43 1.66 74 1.69 12 0.849 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- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.849 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.37 17 0.098 0.541 0.824- 48 1.65 16 2.35 36 2.37 20 2.40 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 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 2.33 24 2.36 2 2.36 23 2.36 26 0.354 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 30 2.36 26 2.36 5 2.36 28 0.351 0.458 0.067- 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 2.33 27 2.36 7 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 14 2.37 34 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 0.694- 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 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.601 0.660 0.741- 77 1.59 75 1.61 56 1.64 74 1.68 43 0.355 0.593 0.521- 26 1.65 11 1.66 44 0.112 0.589 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.120 0.598 0.753- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.852 0.594 0.524- 66 0.98 5 1.65 52 0.615 0.590 0.210- 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 0.742- 42 1.64 37 1.64 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 0.594 0.151- 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 0.594 0.106- 47 1.01 63 0.037 0.625 0.728- 48 0.98 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 0.523- 51 0.98 67 0.513 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.173 0.156- 54 1.00 70 0.763 0.594 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 0.728 0.641- 74 1.07 74 0.461 0.686 0.639- 73 1.07 42 1.68 11 1.69 75 0.803 0.674 0.721- 42 1.61 76 0.363 0.680 0.389- 11 1.58 77 0.556 0.681 0.877- 42 1.59 78 0.134 0.668 0.553- 11 1.63 79 0.432 0.790 0.661- 80 0.570 0.762 0.531- 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) 0.848320670 0.307066450 0.062943710 0.848746130 0.385122030 0.444649370 0.098208400 0.306986860 0.193089920 0.098505390 0.383133560 0.317860890 0.856047630 0.541404290 0.436270510 0.103282860 0.537289380 0.307050350 0.848372860 0.458306440 0.065569500 0.844732850 0.229229670 0.442168290 0.099108270 0.458273470 0.192844010 0.094653410 0.228537860 0.313956940 0.340672270 0.658465080 0.524935640 0.848501790 0.307636860 0.564365180 0.849118690 0.383602020 0.939032850 0.098431010 0.308081420 0.693853020 0.099430320 0.386175780 0.812261790 0.849360220 0.536837120 0.950203780 0.098407020 0.540510630 0.823745770 0.850143410 0.464007760 0.561893950 0.844737760 0.228466130 0.942778890 0.099315490 0.464457240 0.692169900 0.094784250 0.229383360 0.814866760 0.348187340 0.307050840 0.063019560 0.348993980 0.384718410 0.444128100 0.598301030 0.307077810 0.192961790 0.599150090 0.383252230 0.317698580 0.353551560 0.539461350 0.433908550 0.605852540 0.538514070 0.308716100 0.350520650 0.458207320 0.066567910 0.344721630 0.229025940 0.442072520 0.600337360 0.459030280 0.195067730 0.594734870 0.228607600 0.313871430 0.348211140 0.307382960 0.564325910 0.349427720 0.383624520 0.939372970 0.598359160 0.307811970 0.693517270 0.599262090 0.385719390 0.812237600 0.349766410 0.536651500 0.951347160 0.598058560 0.540064940 0.822448580 0.349908610 0.463179830 0.562670200 0.344683240 0.228456670 0.942870680 0.600151130 0.464072850 0.692220910 0.594678300 0.229226210 0.814874740 0.600692840 0.659979820 0.741356480 0.354620290 0.592982610 0.520881540 0.111985850 0.589448800 0.211570320 0.333783330 0.177796010 0.541215950 0.083575920 0.176889920 0.215981100 0.361485360 0.588781480 0.046241770 0.120350840 0.597981780 0.753430120 0.333658420 0.176912140 0.041119800 0.083857700 0.178553130 0.714608120 0.851559410 0.594481540 0.524467320 0.614687870 0.589517910 0.210062710 0.833700280 0.178083960 0.541527990 0.583863310 0.176968890 0.215855690 0.862223670 0.589341560 0.044108980 0.593030470 0.595159290 0.742477780 0.833826250 0.176937520 0.041070870 0.583710030 0.178346780 0.714772760 0.012199470 0.593533830 0.151393710 0.932916880 0.174747570 0.601683460 0.182561110 0.173328280 0.155877290 0.261899500 0.593529390 0.106377370 0.036692810 0.625213500 0.728443060 0.932718660 0.173435630 0.101302820 0.183228140 0.175001460 0.654653950 0.944389410 0.621261660 0.523461410 0.513382290 0.593770420 0.150927440 0.432864770 0.174439400 0.601442500 0.682765690 0.173420570 0.155659210 0.762526790 0.593534660 0.104831980 0.432670710 0.173380890 0.101226900 0.683025230 0.174933910 0.654718640 0.453682210 0.728034780 0.641059210 0.460709850 0.685914970 0.638613320 0.802925570 0.674372570 0.721489230 0.362548670 0.679680460 0.388719210 0.555883350 0.680588300 0.876503500 0.134298750 0.668206510 0.553027220 0.432288650 0.790076690 0.661159780 0.569514230 0.761755680 0.530521510 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) 0.84832067 0.30706645 0.06294371 0.84874613 0.38512203 0.44464937 0.09820840 0.30698686 0.19308992 0.09850539 0.38313356 0.31786089 0.85604763 0.54140429 0.43627051 0.10328286 0.53728938 0.30705035 0.84837286 0.45830644 0.06556950 0.84473285 0.22922967 0.44216829 0.09910827 0.45827347 0.19284401 0.09465341 0.22853786 0.31395694 0.34067227 0.65846508 0.52493564 0.84850179 0.30763686 0.56436518 0.84911869 0.38360202 0.93903285 0.09843101 0.30808142 0.69385302 0.09943032 0.38617578 0.81226179 0.84936022 0.53683712 0.95020378 0.09840702 0.54051063 0.82374577 0.85014341 0.46400776 0.56189395 0.84473776 0.22846613 0.94277889 0.09931549 0.46445724 0.69216990 0.09478425 0.22938336 0.81486676 0.34818734 0.30705084 0.06301956 0.34899398 0.38471841 0.44412810 0.59830103 0.30707781 0.19296179 0.59915009 0.38325223 0.31769858 0.35355156 0.53946135 0.43390855 0.60585254 0.53851407 0.30871610 0.35052065 0.45820732 0.06656791 0.34472163 0.22902594 0.44207252 0.60033736 0.45903028 0.19506773 0.59473487 0.22860760 0.31387143 0.34821114 0.30738296 0.56432591 0.34942772 0.38362452 0.93937297 0.59835916 0.30781197 0.69351727 0.59926209 0.38571939 0.81223760 0.34976641 0.53665150 0.95134716 0.59805856 0.54006494 0.82244858 0.34990861 0.46317983 0.56267020 0.34468324 0.22845667 0.94287068 0.60015113 0.46407285 0.69222091 0.59467830 0.22922621 0.81487474 0.60069284 0.65997982 0.74135648 0.35462029 0.59298261 0.52088154 0.11198585 0.58944880 0.21157032 0.33378333 0.17779601 0.54121595 0.08357592 0.17688992 0.21598110 0.36148536 0.58878148 0.04624177 0.12035084 0.59798178 0.75343012 0.33365842 0.17691214 0.04111980 0.08385770 0.17855313 0.71460812 0.85155941 0.59448154 0.52446732 0.61468787 0.58951791 0.21006271 0.83370028 0.17808396 0.54152799 0.58386331 0.17696889 0.21585569 0.86222367 0.58934156 0.04410898 0.59303047 0.59515929 0.74247778 0.83382625 0.17693752 0.04107087 0.58371003 0.17834678 0.71477276 0.01219947 0.59353383 0.15139371 0.93291688 0.17474757 0.60168346 0.18256111 0.17332828 0.15587729 0.26189950 0.59352939 0.10637737 0.03669281 0.62521350 0.72844306 0.93271866 0.17343563 0.10130282 0.18322814 0.17500146 0.65465395 0.94438941 0.62126166 0.52346141 0.51338229 0.59377042 0.15092744 0.43286477 0.17443940 0.60144250 0.68276569 0.17342057 0.15565921 0.76252679 0.59353466 0.10483198 0.43267071 0.17338089 0.10122690 0.68302523 0.17493391 0.65471864 0.45368221 0.72803478 0.64105921 0.46070985 0.68591497 0.63861332 0.80292557 0.67437257 0.72148923 0.36254867 0.67968046 0.38871921 0.55588335 0.68058830 0.87650350 0.13429875 0.66820651 0.55302722 0.43228865 0.79007669 0.66115978 0.56951423 0.76175568 0.53052151 position of ions in cartesian coordinates (Angst): 6.50076613 7.77682633 0.68213735 6.50402647 9.75367756 4.81878083 0.75258079 7.77481061 2.09256567 0.75485665 9.70331717 3.44474111 6.55997859 13.71171333 4.72797695 0.79146688 13.60749830 3.32758448 6.50116606 11.60716056 0.71059372 6.47327230 5.80551647 4.79189272 0.75947658 11.60632556 2.08990068 0.72533855 5.78799555 3.40243299 2.61060567 16.67641831 5.68886401 6.50215407 7.79127264 6.11617219 6.50688143 9.71518148 10.17654314 0.75428667 7.80253166 7.51946558 0.76194449 9.78036504 8.80269221 6.50873230 13.59604427 10.29760542 0.75410283 13.68908032 8.92714708 6.51473397 11.75155333 6.08939083 6.47330993 5.78617890 10.21713995 0.76106453 11.76293695 7.50122517 0.72634119 5.80940885 8.83092294 2.66819441 7.77643098 0.68295936 2.67437577 9.74345540 4.81313169 4.58484062 7.77711403 2.09117709 4.59134705 9.70632263 3.44298211 2.70930096 13.66250604 4.70237977 4.64270860 13.63851504 3.34563664 2.68607479 11.60465023 0.72141375 2.64163632 5.80035676 4.79085484 4.60044522 11.62549268 2.11399971 4.55751278 5.78976180 3.40150629 2.66837679 7.78484232 6.11574661 2.67769956 9.71575132 10.18022911 4.58528608 7.79570751 7.51582697 4.59220532 9.76880642 8.80243005 2.68029498 13.59134322 10.30999652 4.58298255 13.67779268 8.91308910 2.68138467 11.73058501 6.09780325 2.64134214 5.78593932 10.21813471 4.59901812 11.75320181 7.50177798 4.55707928 5.80542884 8.83100942 4.60316930 16.71478092 8.03427293 2.71749074 15.01799618 5.64492868 0.85815877 14.92849820 2.29284257 2.55781504 4.50289731 5.86529797 0.64045063 4.47994949 2.34064334 2.77009846 14.91159752 0.50113408 0.92226052 15.14460616 8.16511810 2.55685784 4.48051224 0.44562596 0.64260994 4.52207228 7.74439399 6.52558491 15.05595838 5.68378871 4.71041462 14.93024849 2.27650420 6.38872862 4.51018999 5.86867962 4.47420293 4.48194950 2.33928424 6.60730621 14.92578222 0.47802048 4.54445179 15.07312321 8.04642475 6.38969394 4.48115502 0.44509570 4.47302833 4.51684622 7.74617824 0.09348576 15.03195649 1.64069300 7.14903534 4.42569191 6.52060009 1.39898404 4.38974668 1.68928272 2.00696206 15.03184404 1.15283922 0.28118067 15.83428214 7.89432684 7.14751636 4.39246545 1.09784500 1.40409556 4.43212198 7.09465507 7.23695049 15.73419705 5.67288740 3.93409983 15.03794841 1.63563991 3.31708602 4.41788713 6.51798875 5.23210176 4.39208404 1.68691933 5.84331904 15.03197751 1.13609142 3.31559892 4.39107910 1.09702223 5.23409064 4.43041119 7.09535613 3.47661214 18.43835445 6.94732533 3.53046565 17.37161971 6.92081859 6.15289894 17.07929458 7.81896637 2.77824671 17.21372327 4.21265115 4.25978970 17.23671540 9.49889632 1.02914475 16.92313171 5.99329977 3.31267115 20.00964027 7.16516044 4.36424450 19.29237670 5.74939954 -------------------------------------------------------------------------------------------------------- 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 810235. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9220. 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 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2097133E+04 (-0.1159988E+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 = 22386.35869649 -Hartree energ DENC = -36569.69188793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67753129 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00865484 eigenvalues EBANDS = -529.30780692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.13254065 eV energy without entropy = 2097.12388581 energy(sigma->0) = 2097.12965570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2234843E+04 (-0.2145499E+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 = 22386.35869649 -Hartree energ DENC = -36569.69188793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67753129 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00991983 eigenvalues EBANDS = -2764.13202706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.71025417 eV energy without entropy = -137.70033434 energy(sigma->0) = -137.70694756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3269347E+03 (-0.3227604E+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 = 22386.35869649 -Hartree energ DENC = -36569.69188793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67753129 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03245981 eigenvalues EBANDS = -3091.04418928 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.64495636 eV energy without entropy = -464.61249655 energy(sigma->0) = -464.63413643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1280732E+02 (-0.1275459E+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 = 22386.35869649 -Hartree energ DENC = -36569.69188793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67753129 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03159563 eigenvalues EBANDS = -3103.85237473 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.45227762 eV energy without entropy = -477.42068200 energy(sigma->0) = -477.44174575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4990203E+00 (-0.4987749E+00) number of electron 325.9999835 magnetization augmentation part 12.3234592 magnetization Broyden mixing: rms(total) = 0.43178E+01 rms(broyden)= 0.43148E+01 rms(prec ) = 0.45183E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -36569.69188793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67753129 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03167717 eigenvalues EBANDS = -3104.35131351 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.95129795 eV energy without entropy = -477.91962078 energy(sigma->0) = -477.94073890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2736053E+02 (-0.1472312E+02) number of electron 325.9999867 magnetization augmentation part 7.8952493 magnetization Broyden mixing: rms(total) = 0.40762E+01 rms(broyden)= 0.40741E+01 rms(prec ) = 0.44711E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5429 0.5429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -36958.62326578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73573196 PAW double counting = 19948.87863704 -19280.36551714 entropy T*S EENTRO = 0.02232428 eigenvalues EBANDS = -2708.47925301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.59077195 eV energy without entropy = -450.61309623 energy(sigma->0) = -450.59821337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.3823687E+01 (-0.1353423E+02) number of electron 325.9999860 magnetization augmentation part 9.6070034 magnetization Broyden mixing: rms(total) = 0.21699E+01 rms(broyden)= 0.21670E+01 rms(prec ) = 0.23060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7634 1.1610 0.3659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -36994.82495511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25214458 PAW double counting = 23569.01732922 -22898.56007148 entropy T*S EENTRO = -0.02176867 eigenvalues EBANDS = -2676.51770867 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.41445943 eV energy without entropy = -454.39269076 energy(sigma->0) = -454.40720321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.6535034E+01 (-0.9670706E+00) number of electron 325.9999863 magnetization augmentation part 9.6664895 magnetization Broyden mixing: rms(total) = 0.13513E+01 rms(broyden)= 0.13511E+01 rms(prec ) = 0.14851E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 0.4099 0.9504 2.0075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37043.64198480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.09851989 PAW double counting = 29087.18473870 -28417.66018836 entropy T*S EENTRO = -0.01344643 eigenvalues EBANDS = -2625.08763533 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.87942563 eV energy without entropy = -447.86597920 energy(sigma->0) = -447.87494349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.1724460E+01 (-0.1855407E+01) number of electron 325.9999896 magnetization augmentation part 8.8160411 magnetization Broyden mixing: rms(total) = 0.12112E+01 rms(broyden)= 0.12024E+01 rms(prec ) = 0.12692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8980 1.9867 0.9676 0.3924 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37070.11977957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.51078374 PAW double counting = 34939.59795850 -34271.37918096 entropy T*S EENTRO = 0.02866618 eigenvalues EBANDS = -2602.03398431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.15496572 eV energy without entropy = -446.18363190 energy(sigma->0) = -446.16452111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.7744671E+00 (-0.4140785E+00) number of electron 325.9999886 magnetization augmentation part 8.8144555 magnetization Broyden mixing: rms(total) = 0.11058E+01 rms(broyden)= 0.11050E+01 rms(prec ) = 0.11631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 1.9452 0.9640 0.4080 0.4434 0.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37071.65181690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.51744373 PAW double counting = 35045.24642203 -34376.75928918 entropy T*S EENTRO = 0.02409381 eigenvalues EBANDS = -2599.99792277 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38049859 eV energy without entropy = -445.40459239 energy(sigma->0) = -445.38852986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.5618609E+00 (-0.4884912E-01) number of electron 325.9999893 magnetization augmentation part 8.8470307 magnetization Broyden mixing: rms(total) = 0.99473E+00 rms(broyden)= 0.99411E+00 rms(prec ) = 0.10542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8623 1.7614 0.8900 0.8900 0.9302 0.4150 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37071.12961896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.38976529 PAW double counting = 34773.17790645 -34104.44965703 entropy T*S EENTRO = 0.00481733 eigenvalues EBANDS = -2600.05242146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.81863769 eV energy without entropy = -444.82345502 energy(sigma->0) = -444.82024346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.5576939E+00 (-0.6919126E+00) number of electron 325.9999860 magnetization augmentation part 9.6092074 magnetization Broyden mixing: rms(total) = 0.90857E+00 rms(broyden)= 0.89632E+00 rms(prec ) = 0.10239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 2.0902 1.0346 1.0346 0.7162 0.7162 0.4053 0.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37074.11458631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.70843631 PAW double counting = 33834.64146587 -33165.30916243 entropy T*S EENTRO = 0.00521847 eigenvalues EBANDS = -2596.43288641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26094380 eV energy without entropy = -444.26616227 energy(sigma->0) = -444.26268329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.1520295E+00 (-0.4633878E+00) number of electron 325.9999889 magnetization augmentation part 8.9091768 magnetization Broyden mixing: rms(total) = 0.66406E+00 rms(broyden)= 0.65302E+00 rms(prec ) = 0.70915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 2.2555 1.4853 1.0312 0.8097 0.5420 0.5420 0.4032 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37072.26285342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96419575 PAW double counting = 34678.46613668 -34009.17951708 entropy T*S EENTRO = 0.01971706 eigenvalues EBANDS = -2599.35716402 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10891433 eV energy without entropy = -444.12863139 energy(sigma->0) = -444.11548668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3186789E+00 (-0.2333285E+00) number of electron 325.9999873 magnetization augmentation part 9.2920049 magnetization Broyden mixing: rms(total) = 0.33763E+00 rms(broyden)= 0.33268E+00 rms(prec ) = 0.37022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 2.2889 1.5258 0.9181 0.9181 0.6218 0.6218 0.5676 0.3919 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37075.39367361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97832145 PAW double counting = 34520.52462394 -33851.02970593 entropy T*S EENTRO = -0.05284387 eigenvalues EBANDS = -2596.05752811 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79023544 eV energy without entropy = -443.73739156 energy(sigma->0) = -443.77262081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7900530E-02 (-0.1668556E-01) number of electron 325.9999879 magnetization augmentation part 9.1660843 magnetization Broyden mixing: rms(total) = 0.10514E+00 rms(broyden)= 0.10295E+00 rms(prec ) = 0.10572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9690 2.2336 1.6007 1.6007 0.8321 0.8321 0.7047 0.7047 0.5188 0.3940 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37073.28045428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01613395 PAW double counting = 34605.59633419 -33936.08536487 entropy T*S EENTRO = -0.02443936 eigenvalues EBANDS = -2598.24511524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.78233491 eV energy without entropy = -443.75789554 energy(sigma->0) = -443.77418845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.7188989E-01 (-0.3789953E-01) number of electron 325.9999869 magnetization augmentation part 9.3718428 magnetization Broyden mixing: rms(total) = 0.48293E+00 rms(broyden)= 0.48073E+00 rms(prec ) = 0.53208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 2.3227 1.6414 1.6414 0.9788 0.8689 0.8689 0.6099 0.6099 0.4530 0.3866 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37075.48321950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02687176 PAW double counting = 34662.86588582 -33993.35888223 entropy T*S EENTRO = -0.05858876 eigenvalues EBANDS = -2596.08686259 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.85422480 eV energy without entropy = -443.79563604 energy(sigma->0) = -443.83469521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.9819715E-01 (-0.5375422E-01) number of electron 325.9999882 magnetization augmentation part 9.1334745 magnetization Broyden mixing: rms(total) = 0.10636E+00 rms(broyden)= 0.94181E-01 rms(prec ) = 0.10151E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9586 2.4943 1.5058 1.5058 1.2597 0.9532 0.9532 0.6464 0.6464 0.5651 0.3960 0.2668 0.3109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37074.29018539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14659415 PAW double counting = 34776.37395192 -34106.89780658 entropy T*S EENTRO = -0.01288844 eigenvalues EBANDS = -2597.31626400 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75602765 eV energy without entropy = -443.74313922 energy(sigma->0) = -443.75173151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.4583866E-01 (-0.1520001E-02) number of electron 325.9999882 magnetization augmentation part 9.1178436 magnetization Broyden mixing: rms(total) = 0.12096E+00 rms(broyden)= 0.12033E+00 rms(prec ) = 0.13281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9734 2.5238 1.8309 1.8309 1.0075 1.0075 0.9883 0.6308 0.6308 0.5625 0.5625 0.2678 0.4300 0.3805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37074.37770237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17020844 PAW double counting = 34810.30829029 -34140.82893198 entropy T*S EENTRO = -0.00851883 eigenvalues EBANDS = -2597.30578257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80186631 eV energy without entropy = -443.79334748 energy(sigma->0) = -443.79902670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.5840776E-02 (-0.2539179E-03) number of electron 325.9999881 magnetization augmentation part 9.1246366 magnetization Broyden mixing: rms(total) = 0.99123E-01 rms(broyden)= 0.99099E-01 rms(prec ) = 0.10861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0284 2.6480 2.0178 2.0178 1.0141 1.0141 0.9762 0.9264 0.9264 0.6236 0.6236 0.5812 0.2676 0.4018 0.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37075.43718612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21807951 PAW double counting = 34836.58860601 -34167.12019511 entropy T*S EENTRO = -0.01119085 eigenvalues EBANDS = -2596.27470968 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79602554 eV energy without entropy = -443.78483469 energy(sigma->0) = -443.79229526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1805363E-02 (-0.4725258E-03) number of electron 325.9999878 magnetization augmentation part 9.1785263 magnetization Broyden mixing: rms(total) = 0.43244E-01 rms(broyden)= 0.40645E-01 rms(prec ) = 0.44396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0101 2.5213 2.5213 1.6651 1.1082 1.1082 1.2333 0.6253 0.6253 0.7728 0.7398 0.7398 0.2676 0.4678 0.3991 0.3561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.29086918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23124249 PAW double counting = 34833.75328762 -34164.27468311 entropy T*S EENTRO = -0.03800959 eigenvalues EBANDS = -2595.41936984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79783090 eV energy without entropy = -443.75982132 energy(sigma->0) = -443.78516104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.6286038E-02 (-0.1869139E-03) number of electron 325.9999878 magnetization augmentation part 9.1818058 magnetization Broyden mixing: rms(total) = 0.46602E-01 rms(broyden)= 0.46497E-01 rms(prec ) = 0.51391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 2.7335 2.5506 1.5524 1.2208 1.2208 1.1949 0.6290 0.6290 0.6337 0.6337 0.6533 0.6533 0.6615 0.2676 0.4013 0.3582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.37730793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22384103 PAW double counting = 34830.56501954 -34161.08829387 entropy T*S EENTRO = -0.03762636 eigenvalues EBANDS = -2595.33032004 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80411694 eV energy without entropy = -443.76649058 energy(sigma->0) = -443.79157482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.7959181E-03 (-0.6816323E-04) number of electron 325.9999879 magnetization augmentation part 9.1691100 magnetization Broyden mixing: rms(total) = 0.14702E-01 rms(broyden)= 0.14441E-01 rms(prec ) = 0.16066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0554 2.9278 2.6279 1.7119 1.2782 1.2782 0.9317 0.9317 0.9568 0.9568 0.9301 0.6254 0.6254 0.6399 0.2676 0.4944 0.4006 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.21768086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22506596 PAW double counting = 34835.28191447 -34165.80751039 entropy T*S EENTRO = -0.03283681 eigenvalues EBANDS = -2595.49284409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80332102 eV energy without entropy = -443.77048421 energy(sigma->0) = -443.79237542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3099827E-02 (-0.5722891E-04) number of electron 325.9999879 magnetization augmentation part 9.1684452 magnetization Broyden mixing: rms(total) = 0.10592E-01 rms(broyden)= 0.10534E-01 rms(prec ) = 0.11897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1130 3.8308 2.6029 1.8970 1.4176 1.1954 1.0987 1.0987 0.8864 0.8864 0.8663 0.8663 0.6258 0.6258 0.6079 0.2676 0.5015 0.4008 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.43805819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23196745 PAW double counting = 34833.80174266 -34164.33035738 entropy T*S EENTRO = -0.03164119 eigenvalues EBANDS = -2595.28064488 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80642085 eV energy without entropy = -443.77477966 energy(sigma->0) = -443.79587379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1729316E-02 (-0.2873523E-04) number of electron 325.9999879 magnetization augmentation part 9.1656719 magnetization Broyden mixing: rms(total) = 0.38597E-02 rms(broyden)= 0.36476E-02 rms(prec ) = 0.42524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0965 3.6821 2.5652 2.0696 1.4992 1.2363 1.2363 1.1009 0.9079 0.9079 0.8396 0.8396 0.6258 0.6258 0.2676 0.6044 0.5331 0.5331 0.3579 0.4008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.57840555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23560233 PAW double counting = 34833.78022736 -34164.31200726 entropy T*S EENTRO = -0.02991143 eigenvalues EBANDS = -2595.14422631 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80815016 eV energy without entropy = -443.77823873 energy(sigma->0) = -443.79817969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.4294370E-03 (-0.8004153E-05) number of electron 325.9999879 magnetization augmentation part 9.1648761 magnetization Broyden mixing: rms(total) = 0.25278E-02 rms(broyden)= 0.24866E-02 rms(prec ) = 0.28249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0925 3.7550 2.5225 2.1394 1.4513 1.4513 1.0734 1.0734 0.9479 0.9479 0.8949 0.8949 0.6257 0.6257 0.6474 0.6474 0.6222 0.2676 0.5033 0.4008 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.59421978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23723299 PAW double counting = 34833.59241673 -34164.12421756 entropy T*S EENTRO = -0.02965490 eigenvalues EBANDS = -2595.13070778 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80857960 eV energy without entropy = -443.77892470 energy(sigma->0) = -443.79869464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1328 total energy-change (2. order) :-0.2783201E-03 (-0.2014823E-05) number of electron 325.9999879 magnetization augmentation part 9.1652156 magnetization Broyden mixing: rms(total) = 0.16629E-02 rms(broyden)= 0.16611E-02 rms(prec ) = 0.20503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2046 4.4350 2.9711 2.5508 1.7478 1.7478 1.1682 1.1682 0.9510 0.9510 1.0334 0.6258 0.6258 0.7712 0.7712 0.8151 0.8151 0.6159 0.2676 0.5060 0.4008 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.59303824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23722694 PAW double counting = 34834.00318644 -34164.53478074 entropy T*S EENTRO = -0.02987547 eigenvalues EBANDS = -2595.13214756 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80885792 eV energy without entropy = -443.77898245 energy(sigma->0) = -443.79889943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5599487E-03 (-0.9053841E-05) number of electron 325.9999879 magnetization augmentation part 9.1632222 magnetization Broyden mixing: rms(total) = 0.32019E-02 rms(broyden)= 0.31749E-02 rms(prec ) = 0.34951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2312 5.5391 2.7538 2.4544 1.7530 1.5266 1.5266 1.0895 1.0895 0.9547 0.9547 0.6258 0.6258 0.7879 0.7879 0.8617 0.8617 0.7430 0.6169 0.2676 0.4008 0.3579 0.5061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.57495360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23691929 PAW double counting = 34832.77540588 -34163.30663014 entropy T*S EENTRO = -0.02922582 eigenvalues EBANDS = -2595.15150416 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80941787 eV energy without entropy = -443.78019205 energy(sigma->0) = -443.79967593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1320 total energy-change (2. order) :-0.7732290E-04 (-0.1188316E-05) number of electron 325.9999879 magnetization augmentation part 9.1640308 magnetization Broyden mixing: rms(total) = 0.12223E-02 rms(broyden)= 0.12128E-02 rms(prec ) = 0.13401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 6.0080 2.9462 2.5466 1.7700 1.6867 1.6867 1.2179 1.2179 0.9397 0.9397 1.1171 0.6258 0.6258 0.7986 0.7986 0.8919 0.7470 0.7470 0.6148 0.2676 0.5060 0.4008 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.58676183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23680565 PAW double counting = 34832.46110387 -34162.99215754 entropy T*S EENTRO = -0.02958066 eigenvalues EBANDS = -2595.13947536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80949519 eV energy without entropy = -443.77991454 energy(sigma->0) = -443.79963497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6776280E-04 (-0.9757628E-06) number of electron 325.9999879 magnetization augmentation part 9.1650061 magnetization Broyden mixing: rms(total) = 0.12757E-02 rms(broyden)= 0.12507E-02 rms(prec ) = 0.13614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 6.5004 3.0713 2.4920 1.9417 1.9417 1.2457 1.2457 0.9355 0.9355 1.1477 0.6258 0.6258 0.9853 0.9853 0.8906 0.8906 0.7890 0.7890 0.7575 0.6131 0.2676 0.4008 0.3579 0.5060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.57392356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23538849 PAW double counting = 34831.62986581 -34162.16063706 entropy T*S EENTRO = -0.02993605 eigenvalues EBANDS = -2595.15089129 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80956296 eV energy without entropy = -443.77962691 energy(sigma->0) = -443.79958427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1941981E-04 (-0.2167231E-06) number of electron 325.9999879 magnetization augmentation part 9.1643397 magnetization Broyden mixing: rms(total) = 0.68606E-03 rms(broyden)= 0.67148E-03 rms(prec ) = 0.73288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 6.7980 2.9784 2.3644 2.2682 2.2682 1.4576 1.4576 1.1788 1.1788 1.2906 0.9475 0.9475 1.0053 0.6258 0.6258 0.7896 0.7896 0.7784 0.7784 0.7495 0.2676 0.6146 0.5060 0.3579 0.4008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.57100551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23527068 PAW double counting = 34832.03786694 -34162.56880697 entropy T*S EENTRO = -0.02962260 eigenvalues EBANDS = -2595.15385560 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80958238 eV energy without entropy = -443.77995977 energy(sigma->0) = -443.79970817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2457457E-04 (-0.2998319E-06) number of electron 325.9999879 magnetization augmentation part 9.1647336 magnetization Broyden mixing: rms(total) = 0.42892E-03 rms(broyden)= 0.41797E-03 rms(prec ) = 0.45441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 7.1263 3.1608 2.5819 2.2520 2.2520 1.3922 1.3922 1.1605 1.1605 0.9453 0.9453 1.0826 1.0826 0.6258 0.6258 0.9480 0.7903 0.7903 0.7795 0.7795 0.7389 0.2676 0.6141 0.3579 0.4008 0.5060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.57461408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23514896 PAW double counting = 34832.17407846 -34162.70482492 entropy T*S EENTRO = -0.02984575 eigenvalues EBANDS = -2595.15012031 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80960695 eV energy without entropy = -443.77976120 energy(sigma->0) = -443.79965837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9875621E-05 (-0.1164012E-06) number of electron 325.9999879 magnetization augmentation part 9.1647336 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.35869649 -Hartree energ DENC = -37076.57458988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23506828 PAW double counting = 34832.19373321 -34162.72443077 entropy T*S EENTRO = -0.02982585 eigenvalues EBANDS = -2595.15014252 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80961683 eV energy without entropy = -443.77979098 energy(sigma->0) = -443.79967488 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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-.522E-02 -.527E-02 ----------------------------------------------------------------------------------------------- -.792E+02 0.126E+02 0.139E+02 -.142E-12 0.341E-12 -.227E-12 0.791E+02 -.126E+02 -.139E+02 -.472E-02 -.645E-01 0.811E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50077 7.77683 0.68214 -0.001624 0.001387 0.010803 6.50403 9.75368 4.81878 -0.007715 0.001379 -0.013297 0.75258 7.77481 2.09257 0.000707 -0.002022 -0.012893 0.75486 9.70332 3.44474 -0.003692 -0.006181 0.012415 6.55998 13.71171 4.72798 -0.029900 -0.029789 -0.009513 0.79147 13.60750 3.32758 0.010666 -0.031788 0.067808 6.50117 11.60716 0.71059 0.010192 -0.024131 0.011605 6.47327 5.80552 4.79189 0.002011 0.002524 -0.006168 0.75948 11.60633 2.08990 0.007831 -0.000381 -0.007465 0.72534 5.78800 3.40243 0.001558 -0.001229 0.008036 2.61061 16.67642 5.68886 -0.234018 -0.434510 1.054344 6.50215 7.79127 6.11617 0.006040 -0.002165 0.012779 6.50688 9.71518 10.17654 0.000992 -0.006159 -0.013430 0.75429 7.80253 7.51947 0.003434 -0.014043 -0.012825 0.76194 9.78037 8.80269 -0.004005 -0.027496 0.025954 6.50873 13.59604 10.29761 -0.027725 -0.000944 -0.094001 0.75410 13.68908 8.92715 0.055437 0.471860 -0.231816 6.51473 11.75155 6.08939 -0.006724 0.002035 0.000975 6.47331 5.78618 10.21714 0.005616 -0.000291 -0.014124 0.76106 11.76294 7.50123 -0.012775 0.063760 0.045633 0.72634 5.80941 8.83092 0.003949 -0.006279 0.007040 2.66819 7.77643 0.68296 0.001104 -0.001687 0.008517 2.67438 9.74346 4.81313 0.000192 0.016068 -0.010765 4.58484 7.77711 2.09118 -0.000394 -0.000736 -0.009688 4.59135 9.70632 3.44298 -0.000132 -0.021613 0.020161 2.70930 13.66251 4.70238 0.052015 0.256232 0.130182 4.64271 13.63852 3.34564 -0.005279 -0.054240 0.037541 2.68607 11.60465 0.72141 -0.001233 -0.009401 0.004385 2.64164 5.80036 4.79085 0.003283 -0.000565 -0.008146 4.60045 11.62549 2.11400 0.006479 -0.037724 -0.041290 4.55751 5.78976 3.40151 0.005491 0.001472 0.008178 2.66838 7.78484 6.11575 0.004636 -0.002273 0.011552 2.67770 9.71575 10.18023 -0.001129 0.001538 -0.004617 4.58529 7.79571 7.51583 0.003935 -0.002461 -0.012377 4.59221 9.76881 8.80243 -0.001349 0.006748 0.012620 2.68029 13.59134 10.31000 -0.059748 -0.007983 -0.083361 4.58298 13.67779 8.91309 -0.043287 0.127528 -0.057515 2.68138 11.73059 6.09780 -0.011959 0.062239 -0.000877 2.64134 5.78594 10.21813 0.002521 -0.001622 -0.010725 4.59902 11.75320 7.50178 -0.001354 0.029893 0.013417 4.55708 5.80543 8.83101 0.002044 -0.004342 0.008612 4.60317 16.71478 8.03427 -0.374317 0.013854 -0.160957 2.71749 15.01800 5.64493 0.164559 0.327647 -0.134482 0.85816 14.92850 2.29284 -0.015843 0.056521 -0.042159 2.55782 4.50290 5.86530 -0.004713 -0.001327 -0.002277 0.64045 4.47995 2.34064 -0.007073 -0.003630 0.000425 2.77010 14.91160 0.50113 0.026217 0.025995 0.056226 0.92226 15.14461 8.16512 0.100524 -0.189056 0.055453 2.55686 4.48051 0.44563 -0.005595 -0.003744 -0.002093 0.64261 4.52207 7.74439 -0.005105 -0.006837 -0.000991 6.52558 15.05596 5.68379 0.039134 0.059158 0.010256 4.71041 14.93025 2.27650 -0.033840 0.052253 -0.012674 6.38873 4.51019 5.86868 -0.005993 -0.002258 -0.002648 4.47420 4.48195 2.33928 -0.007256 -0.000935 0.003102 6.60731 14.92578 0.47802 -0.045371 0.043336 0.097142 4.54445 15.07312 8.04642 0.034820 -0.190169 0.054594 6.38969 4.48116 0.44510 -0.006391 -0.001938 -0.002596 4.47303 4.51685 7.74618 -0.005364 -0.005139 0.000545 0.09349 15.03196 1.64069 0.003868 -0.004969 0.000976 7.14904 4.42569 6.52060 0.008976 -0.004839 0.003831 1.39898 4.38975 1.68928 0.008654 -0.004707 -0.006524 2.00696 15.03184 1.15284 0.009545 -0.000603 -0.017705 0.28118 15.83428 7.89433 -0.082469 -0.306647 0.242830 7.14752 4.39247 1.09784 0.008274 -0.005456 0.002407 1.40410 4.43212 7.09466 0.006630 -0.006766 -0.004853 7.23695 15.73420 5.67289 -0.049328 -0.009089 -0.069010 3.93410 15.03795 1.63564 0.015066 -0.003731 0.033077 3.31709 4.41789 6.51799 0.009930 -0.004184 0.002845 5.23210 4.39208 1.68692 0.008209 -0.003269 -0.003662 5.84332 15.03198 1.13609 0.029495 0.030070 -0.025811 3.31560 4.39108 1.09702 0.006852 -0.003640 0.003644 5.23409 4.43041 7.09536 0.008534 -0.007554 -0.005331 3.47661 18.43835 6.94733 -0.027444 -0.365910 0.089755 3.53047 17.37162 6.92082 -0.340334 -1.194022 -0.020576 6.15290 17.07929 7.81897 0.125335 0.016231 -0.007853 2.77825 17.21372 4.21265 0.220197 0.118926 -0.383611 4.25979 17.23672 9.49890 0.101840 0.036746 0.273955 1.02914 16.92313 5.99330 -0.126458 0.036630 -0.203003 3.31267 20.00964 7.16516 0.507323 -0.209152 -0.678082 4.36424 19.29238 5.74940 -0.037180 1.409598 -0.001830 ----------------------------------------------------------------------------------- total drift: -0.016847 -0.002661 0.053451 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.8096168257 eV energy without entropy= -443.7797909755 energy(sigma->0) = -443.79967488 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.923 0.166 1.794 6 0.710 0.928 0.153 1.791 7 0.726 0.940 0.059 1.726 8 0.706 0.915 0.149 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.149 1.772 11 0.627 0.941 0.470 2.037 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.724 0.923 0.060 1.707 16 0.712 0.926 0.154 1.791 17 0.704 0.911 0.166 1.782 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.773 20 0.727 0.916 0.055 1.698 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 0.933 0.062 1.719 26 0.704 0.914 0.167 1.785 27 0.711 0.922 0.153 1.786 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.712 0.924 0.153 1.789 37 0.703 0.913 0.170 1.786 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.773 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.629 0.956 0.487 2.072 43 1.236 2.961 0.005 4.202 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.238 2.951 0.009 4.198 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.010 4.197 52 1.247 2.937 0.009 4.193 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.235 2.973 0.005 4.213 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 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 0.137 0.006 0.000 0.143 63 0.144 0.006 0.000 0.150 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 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 0.134 0.004 0.000 0.138 74 0.964 2.255 0.008 3.226 75 1.472 3.755 0.005 5.232 76 1.475 3.754 0.006 5.234 77 1.474 3.753 0.006 5.233 78 1.471 3.757 0.005 5.232 79 1.498 3.567 0.001 5.066 80 1.499 3.568 0.001 5.068 -------------------------------------------------- tot 61.81 110.37 5.01 177.18 total amount of memory used by VASP MPI-rank0 810235. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9220. 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): 825.853 User time (sec): 824.013 System time (sec): 1.840 Elapsed time (sec): 826.074 Maximum memory used (kb): 1596068. Average memory used (kb): N/A Minor page faults: 191123 Major page faults: 0 Voluntary context switches: 9194