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 08:27:27 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36 5 0.860 0.543 0.439- 51 1.63 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.348 0.655 0.519- 76 1.57 43 1.68 80 1.71 74 1.71 78 1.73 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.820- 48 1.58 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 38 2.38 18 2.38 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.350 0.540 0.436- 43 1.63 6 2.37 38 2.37 27 2.37 27 0.606 0.543 0.314- 52 1.67 26 2.37 5 2.38 30 2.40 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38 30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.40 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.541 0.819- 56 1.63 40 2.39 36 2.39 16 2.40 38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.594 0.662 0.741- 75 1.59 77 1.60 56 1.66 74 1.68 43 0.322 0.589 0.530- 26 1.63 11 1.68 44 0.113 0.590 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.590 0.047- 62 1.01 36 1.67 48 0.109 0.602 0.776- 63 0.94 17 1.58 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.871 0.592 0.538- 66 0.98 5 1.63 52 0.618 0.591 0.208- 67 1.01 27 1.67 53 0.834 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.595 0.597 0.743- 37 1.63 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.098 0.627 0.711- 48 0.94 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.953 0.621 0.535- 51 0.98 67 0.515 0.596 0.150- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.444 0.749 0.646- 79 1.10 74 0.457 0.687 0.635- 42 1.68 11 1.71 75 0.792 0.680 0.722- 42 1.59 76 0.289 0.682 0.395- 11 1.57 77 0.542 0.680 0.877- 42 1.60 78 0.142 0.664 0.581- 11 1.73 79 0.435 0.791 0.663- 73 1.10 80 0.547 0.676 0.467- 11 1.71 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) 0.849375790 0.307927590 0.062374310 0.850056120 0.385352880 0.444250930 0.099293900 0.307635580 0.192416490 0.099600980 0.383568600 0.317658610 0.859791170 0.542949990 0.439432000 0.103017930 0.537673250 0.304802470 0.846972790 0.459112820 0.066605230 0.845766290 0.230011050 0.442232360 0.099229290 0.458620510 0.191978960 0.095526120 0.229230720 0.313678820 0.347660300 0.655246920 0.519165210 0.850047080 0.308275070 0.565020860 0.849438910 0.384662910 0.938909590 0.099640130 0.309522760 0.694750100 0.100603540 0.388161490 0.813089290 0.852645330 0.537633040 0.950633420 0.103788350 0.542979720 0.820410020 0.851431270 0.464442070 0.560364130 0.845739910 0.229248180 0.942515300 0.101187140 0.466384210 0.690556660 0.095930260 0.230444760 0.814937970 0.349457210 0.307959920 0.062531110 0.350197680 0.384648120 0.443500500 0.599512250 0.308161810 0.192445330 0.600538140 0.384212830 0.317794490 0.349695760 0.539826340 0.435867470 0.606065580 0.542863650 0.313536930 0.354017880 0.458859210 0.068812000 0.345358170 0.229631700 0.442122820 0.602015530 0.461630450 0.200009360 0.595598830 0.229724050 0.313897240 0.348914880 0.307799780 0.564783180 0.351341550 0.384798260 0.939523870 0.599344070 0.308681610 0.693488710 0.600291590 0.386792380 0.811918680 0.353780820 0.537154120 0.953322350 0.600551100 0.541426890 0.819015200 0.351197360 0.463094390 0.560770330 0.345906410 0.229284300 0.942695510 0.601348250 0.464948550 0.690554490 0.595755120 0.230003420 0.814674950 0.593738120 0.662270910 0.741085520 0.322247230 0.589404600 0.530017060 0.113004460 0.589667510 0.208761300 0.334672080 0.178058030 0.540357260 0.084416630 0.177477050 0.215964650 0.363288330 0.589573420 0.046668800 0.109442390 0.602405940 0.776246690 0.334718550 0.177772140 0.041045170 0.084913080 0.179875910 0.713960210 0.871097820 0.591567520 0.538070810 0.617842360 0.590936330 0.207867350 0.834425990 0.178574550 0.540836100 0.584857030 0.178055970 0.215905670 0.862013210 0.590199670 0.043683970 0.595131650 0.596898080 0.742774150 0.834725040 0.177744830 0.040886410 0.584602500 0.179200750 0.714361800 0.013012440 0.594308780 0.148972950 0.933586240 0.175298620 0.601035070 0.183375460 0.173935120 0.155819360 0.263199730 0.594116600 0.107030420 0.097778640 0.626668880 0.710682270 0.933669460 0.174134510 0.101051650 0.184368970 0.176060300 0.654131050 0.952640960 0.621460390 0.535064060 0.515194040 0.595532010 0.150383660 0.433621060 0.174725380 0.600667660 0.683834360 0.174433090 0.155784810 0.763133120 0.594205030 0.105656680 0.433727360 0.174258030 0.101178050 0.683901970 0.175693930 0.654301950 0.443560750 0.748770440 0.645671850 0.456903180 0.687232010 0.634867340 0.791690280 0.679864720 0.721913870 0.289174590 0.682254550 0.395390900 0.542422910 0.680282380 0.877397450 0.141870630 0.663735330 0.581233430 0.435243500 0.791488820 0.663039910 0.547365750 0.675706330 0.467436750 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) 0.84937579 0.30792759 0.06237431 0.85005612 0.38535288 0.44425093 0.09929390 0.30763558 0.19241649 0.09960098 0.38356860 0.31765861 0.85979117 0.54294999 0.43943200 0.10301793 0.53767325 0.30480247 0.84697279 0.45911282 0.06660523 0.84576629 0.23001105 0.44223236 0.09922929 0.45862051 0.19197896 0.09552612 0.22923072 0.31367882 0.34766030 0.65524692 0.51916521 0.85004708 0.30827507 0.56502086 0.84943891 0.38466291 0.93890959 0.09964013 0.30952276 0.69475010 0.10060354 0.38816149 0.81308929 0.85264533 0.53763304 0.95063342 0.10378835 0.54297972 0.82041002 0.85143127 0.46444207 0.56036413 0.84573991 0.22924818 0.94251530 0.10118714 0.46638421 0.69055666 0.09593026 0.23044476 0.81493797 0.34945721 0.30795992 0.06253111 0.35019768 0.38464812 0.44350050 0.59951225 0.30816181 0.19244533 0.60053814 0.38421283 0.31779449 0.34969576 0.53982634 0.43586747 0.60606558 0.54286365 0.31353693 0.35401788 0.45885921 0.06881200 0.34535817 0.22963170 0.44212282 0.60201553 0.46163045 0.20000936 0.59559883 0.22972405 0.31389724 0.34891488 0.30779978 0.56478318 0.35134155 0.38479826 0.93952387 0.59934407 0.30868161 0.69348871 0.60029159 0.38679238 0.81191868 0.35378082 0.53715412 0.95332235 0.60055110 0.54142689 0.81901520 0.35119736 0.46309439 0.56077033 0.34590641 0.22928430 0.94269551 0.60134825 0.46494855 0.69055449 0.59575512 0.23000342 0.81467495 0.59373812 0.66227091 0.74108552 0.32224723 0.58940460 0.53001706 0.11300446 0.58966751 0.20876130 0.33467208 0.17805803 0.54035726 0.08441663 0.17747705 0.21596465 0.36328833 0.58957342 0.04666880 0.10944239 0.60240594 0.77624669 0.33471855 0.17777214 0.04104517 0.08491308 0.17987591 0.71396021 0.87109782 0.59156752 0.53807081 0.61784236 0.59093633 0.20786735 0.83442599 0.17857455 0.54083610 0.58485703 0.17805597 0.21590567 0.86201321 0.59019967 0.04368397 0.59513165 0.59689808 0.74277415 0.83472504 0.17774483 0.04088641 0.58460250 0.17920075 0.71436180 0.01301244 0.59430878 0.14897295 0.93358624 0.17529862 0.60103507 0.18337546 0.17393512 0.15581936 0.26319973 0.59411660 0.10703042 0.09777864 0.62666888 0.71068227 0.93366946 0.17413451 0.10105165 0.18436897 0.17606030 0.65413105 0.95264096 0.62146039 0.53506406 0.51519404 0.59553201 0.15038366 0.43362106 0.17472538 0.60066766 0.68383436 0.17443309 0.15578481 0.76313312 0.59420503 0.10565668 0.43372736 0.17425803 0.10117805 0.68390197 0.17569393 0.65430195 0.44356075 0.74877044 0.64567185 0.45690318 0.68723201 0.63486734 0.79169028 0.67986472 0.72191387 0.28917459 0.68225455 0.39539090 0.54242291 0.68028238 0.87739745 0.14187063 0.66373533 0.58123343 0.43524350 0.79148882 0.66303991 0.54736575 0.67570633 0.46743675 position of ions in cartesian coordinates (Angst): 6.50885162 7.79863573 0.67596661 6.51406505 9.75952411 4.81446283 0.76089909 7.79124023 2.08526753 0.76325227 9.71433508 3.44254895 6.58866571 13.75086004 4.76223884 0.78943670 13.61722026 3.30322362 6.49043719 11.62758310 0.72181819 6.48119166 5.82530585 4.79258707 0.76040397 11.61511476 2.08052590 0.73202621 5.80554306 3.39941893 2.66415564 16.59491455 5.62632836 6.51399578 7.80743608 6.12327797 6.50933531 9.74204979 10.17520734 0.76355228 7.83903532 7.52918747 0.77093499 9.83065553 8.81166004 6.53390643 13.61620190 10.30226154 0.79534050 13.75161298 8.89099669 6.52460297 11.76255275 6.07281177 6.48098950 5.80598526 10.21428336 0.77540717 11.81173978 7.48374207 0.73512318 5.83629008 8.83169466 2.67792555 7.79945453 0.67766590 2.68359984 9.74167522 4.80633023 4.59412232 7.80456763 2.08558008 4.60198382 9.73065098 3.44402151 2.67975358 13.67174985 4.72360910 4.64434115 13.74867337 3.39788123 2.71287442 11.62116012 0.74573354 2.64651419 5.81569836 4.79139995 4.61330521 11.69134510 2.16755344 4.56413339 5.81803724 3.40178600 2.67376962 7.79539879 6.12070217 2.69236543 9.74547769 10.18186446 4.59283354 7.81773219 7.51551746 4.60009448 9.79598117 8.79897383 2.71105780 13.60407267 10.33140217 4.60208313 13.71228570 8.87588067 2.69126049 11.72842114 6.07721387 2.65071541 5.80690004 10.21623634 4.60819177 11.77537997 7.48371855 4.56533106 5.82511262 8.82884425 4.54987459 16.77280552 8.03133646 2.46941275 14.92737878 5.74393268 0.86596448 14.93403729 2.26240049 2.56462562 4.50953328 5.85599212 0.64689308 4.49481926 2.34046506 2.78391480 14.93165435 0.50576192 0.83866798 15.25665332 8.41238720 2.56498172 4.50229277 0.44481718 0.65069742 4.55557327 7.73737243 6.67530970 14.98215733 5.83121327 4.73458779 14.96617168 2.25271252 6.39428980 4.52261477 5.86118143 4.48181791 4.50948111 2.33982588 6.60569343 14.94751488 0.47341454 4.56055335 15.11716015 8.04963658 6.39658145 4.50160111 0.44309666 4.47986742 4.53847403 7.74172456 0.09971563 15.05158302 1.61445859 7.15416472 4.43964791 6.51357332 1.40522449 4.40511564 1.68865492 2.01692585 15.04671583 1.15991649 0.74928750 15.87114139 7.70184854 7.15480244 4.41016543 1.09512300 1.41283785 4.45893837 7.08898826 7.30018294 15.73923013 5.79862833 3.94798345 15.08256279 1.62974682 3.32288154 4.42512992 6.50959161 5.24029108 4.41772732 1.68828049 5.84796541 15.04895543 1.14502891 3.32369613 4.41329372 1.09649283 5.24080919 4.44965961 7.09084035 3.39905038 18.96350992 6.99731371 3.50129476 17.40497533 6.88022243 6.06680178 17.21838987 7.82356831 2.21597380 17.27891518 4.28495398 4.15664100 17.22896761 9.50858429 1.08716882 16.80989371 6.29897780 3.33531446 20.04540415 7.18553590 4.19451848 17.11307365 5.06573359 -------------------------------------------------------------------------------------------------------- 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 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2101731E+04 (-0.1161439E+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 = 24015.45929446 -Hartree energ DENC = -38184.02936641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64185577 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00291752 eigenvalues EBANDS = -540.42547880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.73074038 eV energy without entropy = 2101.73365791 energy(sigma->0) = 2101.73171289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2240440E+04 (-0.2151635E+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 = 24015.45929446 -Hartree energ DENC = -38184.02936641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64185577 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00990014 eigenvalues EBANDS = -2780.87836404 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.70932720 eV energy without entropy = -138.71922734 energy(sigma->0) = -138.71262725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3263701E+03 (-0.3227708E+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 = 24015.45929446 -Hartree energ DENC = -38184.02936641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64185577 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01775279 eigenvalues EBANDS = -3107.22079032 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.07940640 eV energy without entropy = -465.06165362 energy(sigma->0) = -465.07348881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1258776E+02 (-0.1253823E+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 = 24015.45929446 -Hartree energ DENC = -38184.02936641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64185577 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01660299 eigenvalues EBANDS = -3119.80970286 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.66716914 eV energy without entropy = -477.65056615 energy(sigma->0) = -477.66163481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4743689E+00 (-0.4741069E+00) number of electron 325.9999817 magnetization augmentation part 12.2536058 magnetization Broyden mixing: rms(total) = 0.43156E+01 rms(broyden)= 0.43123E+01 rms(prec ) = 0.45021E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38184.02936641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64185577 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01659830 eigenvalues EBANDS = -3120.28407644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.14153804 eV energy without entropy = -478.12493974 energy(sigma->0) = -478.13600527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3103942E+02 (-0.1453526E+02) number of electron 325.9999863 magnetization augmentation part 9.4239582 magnetization Broyden mixing: rms(total) = 0.27189E+01 rms(broyden)= 0.27166E+01 rms(prec ) = 0.27735E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 0.9110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38590.34831692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.10517621 PAW double counting = 19984.45387134 -19315.63773969 entropy T*S EENTRO = 0.00741869 eigenvalues EBANDS = -2703.02369677 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.10211847 eV energy without entropy = -447.10953716 energy(sigma->0) = -447.10459137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.7871272E+00 (-0.2465960E+01) number of electron 325.9999843 magnetization augmentation part 9.1611165 magnetization Broyden mixing: rms(total) = 0.13355E+01 rms(broyden)= 0.13331E+01 rms(prec ) = 0.14026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0155 1.2302 0.8008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38636.32034921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.99823153 PAW double counting = 27101.21185032 -26432.30872303 entropy T*S EENTRO = -0.00655863 eigenvalues EBANDS = -2660.23061087 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.31499124 eV energy without entropy = -446.30843260 energy(sigma->0) = -446.31280502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) :-0.2281177E+00 (-0.6926037E+00) number of electron 325.9999866 magnetization augmentation part 8.9955596 magnetization Broyden mixing: rms(total) = 0.98049E+00 rms(broyden)= 0.97719E+00 rms(prec ) = 0.10544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0280 1.3364 1.2423 0.5054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38648.16993841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.88030917 PAW double counting = 31234.10935484 -30564.96553282 entropy T*S EENTRO = 0.00463792 eigenvalues EBANDS = -2651.74310826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.54310890 eV energy without entropy = -446.54774682 energy(sigma->0) = -446.54465487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.1900008E+01 (-0.2253852E+00) number of electron 325.9999856 magnetization augmentation part 9.2410834 magnetization Broyden mixing: rms(total) = 0.31837E+00 rms(broyden)= 0.31735E+00 rms(prec ) = 0.33060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 2.2412 1.0322 1.0322 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38659.11089560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.05590980 PAW double counting = 33262.23478275 -32592.82020981 entropy T*S EENTRO = -0.05719067 eigenvalues EBANDS = -2640.28666607 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.64310094 eV energy without entropy = -444.58591027 energy(sigma->0) = -444.62403739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2678656E-01 (-0.1091807E+00) number of electron 325.9999849 magnetization augmentation part 9.3642830 magnetization Broyden mixing: rms(total) = 0.26273E+00 rms(broyden)= 0.26141E+00 rms(prec ) = 0.29014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0893 2.3082 1.0132 1.0132 0.5559 0.5559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38687.31449145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72233144 PAW double counting = 35193.12904190 -34523.72925823 entropy T*S EENTRO = -0.07261909 eigenvalues EBANDS = -2614.74606073 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66988750 eV energy without entropy = -444.59726841 energy(sigma->0) = -444.64568114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.4212426E-01 (-0.9074921E-01) number of electron 325.9999861 magnetization augmentation part 9.1469078 magnetization Broyden mixing: rms(total) = 0.28925E+00 rms(broyden)= 0.28642E+00 rms(prec ) = 0.32832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0437 2.2851 1.1113 1.1113 0.7071 0.5238 0.5238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38692.51568526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24606659 PAW double counting = 35400.50031345 -34731.22328524 entropy T*S EENTRO = -0.02497289 eigenvalues EBANDS = -2610.03561708 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71201176 eV energy without entropy = -444.68703887 energy(sigma->0) = -444.70368747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.4449183E-01 (-0.1886481E+00) number of electron 325.9999845 magnetization augmentation part 9.3718194 magnetization Broyden mixing: rms(total) = 0.43675E+00 rms(broyden)= 0.43306E+00 rms(prec ) = 0.49537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1022 2.3301 1.5427 1.0309 1.0309 0.9908 0.4536 0.3361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.42415990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20474709 PAW double counting = 35241.21466939 -34571.85495137 entropy T*S EENTRO = -0.03766140 eigenvalues EBANDS = -2609.20031606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.75650359 eV energy without entropy = -444.71884219 energy(sigma->0) = -444.74394979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2536 total energy-change (2. order) : 0.6240899E-01 (-0.2079029E+00) number of electron 325.9999861 magnetization augmentation part 9.1542099 magnetization Broyden mixing: rms(total) = 0.24686E+00 rms(broyden)= 0.24175E+00 rms(prec ) = 0.27679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 2.4905 2.4905 0.8932 0.8932 0.8920 0.8920 0.4884 0.2858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.52702919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39997904 PAW double counting = 35187.60325133 -34518.23312660 entropy T*S EENTRO = -0.03162114 eigenvalues EBANDS = -2609.24671670 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69409460 eV energy without entropy = -444.66247346 energy(sigma->0) = -444.68355422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.2459064E-01 (-0.4991880E-02) number of electron 325.9999858 magnetization augmentation part 9.1946399 magnetization Broyden mixing: rms(total) = 0.11550E+00 rms(broyden)= 0.11545E+00 rms(prec ) = 0.12981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1066 2.5133 2.5133 0.9628 0.9628 0.8305 0.8305 0.5773 0.4764 0.2921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38694.32076438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.48884925 PAW double counting = 35060.27673022 -34390.85606014 entropy T*S EENTRO = -0.04872310 eigenvalues EBANDS = -2608.55070446 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66950396 eV energy without entropy = -444.62078086 energy(sigma->0) = -444.65326293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.7602314E-02 (-0.3087321E-02) number of electron 325.9999856 magnetization augmentation part 9.2316876 magnetization Broyden mixing: rms(total) = 0.23557E-01 rms(broyden)= 0.21598E-01 rms(prec ) = 0.25833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1020 2.6325 2.5069 0.8120 0.8120 0.9608 0.9608 0.7800 0.7800 0.4842 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38694.63343559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.50422047 PAW double counting = 35038.99933860 -34369.57510990 entropy T*S EENTRO = -0.05909219 eigenvalues EBANDS = -2608.23899169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66190164 eV energy without entropy = -444.60280946 energy(sigma->0) = -444.64220425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3418465E-02 (-0.7339077E-03) number of electron 325.9999856 magnetization augmentation part 9.2219955 magnetization Broyden mixing: rms(total) = 0.37498E-01 rms(broyden)= 0.37480E-01 rms(prec ) = 0.42452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1401 2.6626 2.6626 0.9269 0.9269 1.0379 1.0379 0.8650 0.8248 0.8248 0.4804 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38694.94122097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.52809956 PAW double counting = 35025.62979699 -34356.21115732 entropy T*S EENTRO = -0.05752895 eigenvalues EBANDS = -2607.95447808 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66532011 eV energy without entropy = -444.60779116 energy(sigma->0) = -444.64614379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2135835E-02 (-0.8491307E-03) number of electron 325.9999855 magnetization augmentation part 9.2372936 magnetization Broyden mixing: rms(total) = 0.20472E-01 rms(broyden)= 0.19965E-01 rms(prec ) = 0.24002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1157 2.5912 2.4397 1.1954 1.1954 1.0763 0.8939 0.8939 0.7700 0.7700 0.7904 0.4810 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38694.96080963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54358102 PAW double counting = 34995.90655355 -34326.49628243 entropy T*S EENTRO = -0.06445304 eigenvalues EBANDS = -2607.93721407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66745594 eV energy without entropy = -444.60300291 energy(sigma->0) = -444.64597160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.7514891E-03 (-0.1885803E-03) number of electron 325.9999855 magnetization augmentation part 9.2317508 magnetization Broyden mixing: rms(total) = 0.74206E-02 rms(broyden)= 0.73487E-02 rms(prec ) = 0.96400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1074 2.8068 2.3383 1.3866 1.1193 1.1193 0.8792 0.8792 0.8789 0.8789 0.8308 0.2913 0.4753 0.5124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38694.78435832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54297760 PAW double counting = 35006.02865408 -34336.61774356 entropy T*S EENTRO = -0.06194771 eigenvalues EBANDS = -2608.11695818 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66820743 eV energy without entropy = -444.60625972 energy(sigma->0) = -444.64755820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.1491193E-02 (-0.3357263E-04) number of electron 325.9999856 magnetization augmentation part 9.2309553 magnetization Broyden mixing: rms(total) = 0.66762E-02 rms(broyden)= 0.66494E-02 rms(prec ) = 0.86084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1564 2.6690 2.3831 2.3831 0.9903 0.9903 1.0264 1.0264 0.8628 0.8628 0.7672 0.7672 0.6889 0.4802 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38694.52209785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54262618 PAW double counting = 34999.09256926 -34329.67946985 entropy T*S EENTRO = -0.06140623 eigenvalues EBANDS = -2608.38308881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66969863 eV energy without entropy = -444.60829240 energy(sigma->0) = -444.64922988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2412450E-02 (-0.1317481E-03) number of electron 325.9999855 magnetization augmentation part 9.2380447 magnetization Broyden mixing: rms(total) = 0.15944E-01 rms(broyden)= 0.15855E-01 rms(prec ) = 0.18340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2364 3.6382 2.3568 2.3568 1.2894 1.2894 0.8853 0.8853 1.0688 0.8688 0.8688 0.8987 0.2912 0.4801 0.7409 0.6271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38694.20021713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.53775376 PAW double counting = 34989.42542339 -34320.01182757 entropy T*S EENTRO = -0.06308256 eigenvalues EBANDS = -2608.70132963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67211108 eV energy without entropy = -444.60902852 energy(sigma->0) = -444.65108356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1827504E-02 (-0.7716448E-04) number of electron 325.9999855 magnetization augmentation part 9.2342877 magnetization Broyden mixing: rms(total) = 0.38288E-02 rms(broyden)= 0.37162E-02 rms(prec ) = 0.43097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 4.0954 2.4860 2.4860 1.3957 1.3957 0.9360 0.9360 0.8884 0.8884 0.9554 0.9554 0.8096 0.8096 0.2912 0.4801 0.6128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.95209592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54231153 PAW double counting = 34985.04678111 -34315.63384935 entropy T*S EENTRO = -0.06190425 eigenvalues EBANDS = -2608.95635035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67393858 eV energy without entropy = -444.61203433 energy(sigma->0) = -444.65330383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.7527584E-03 (-0.3064663E-04) number of electron 325.9999855 magnetization augmentation part 9.2334232 magnetization Broyden mixing: rms(total) = 0.23817E-02 rms(broyden)= 0.23371E-02 rms(prec ) = 0.26175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 4.4264 2.3678 2.3678 1.5217 1.5217 1.1218 1.1218 0.8716 0.8716 0.8821 0.8821 1.0088 0.2912 0.4801 0.7307 0.7307 0.6059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.75732780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54091110 PAW double counting = 34991.58529965 -34322.17196408 entropy T*S EENTRO = -0.06117902 eigenvalues EBANDS = -2609.15159986 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67469134 eV energy without entropy = -444.61351232 energy(sigma->0) = -444.65429833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2240979E-03 (-0.7752971E-05) number of electron 325.9999855 magnetization augmentation part 9.2341210 magnetization Broyden mixing: rms(total) = 0.22731E-02 rms(broyden)= 0.22715E-02 rms(prec ) = 0.24827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 5.0448 2.5157 2.2866 1.6556 1.5308 1.5308 1.0396 1.0396 0.9056 0.9056 0.8951 0.8951 0.2912 0.8410 0.7516 0.7516 0.4801 0.5970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.72358950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54222500 PAW double counting = 34993.56395070 -34324.15034438 entropy T*S EENTRO = -0.06136351 eigenvalues EBANDS = -2609.18696242 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67491544 eV energy without entropy = -444.61355193 energy(sigma->0) = -444.65446093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) :-0.2542565E-03 (-0.6602558E-05) number of electron 325.9999855 magnetization augmentation part 9.2350275 magnetization Broyden mixing: rms(total) = 0.45186E-02 rms(broyden)= 0.45033E-02 rms(prec ) = 0.52103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 6.4066 2.9845 2.3965 1.8174 1.4967 1.4967 0.9654 0.9654 0.9006 0.9006 0.8921 0.8921 0.2912 0.9796 0.9796 0.4801 0.7355 0.7355 0.6040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.66916561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54276578 PAW double counting = 34997.73225244 -34328.31960834 entropy T*S EENTRO = -0.06186719 eigenvalues EBANDS = -2609.24071544 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67516969 eV energy without entropy = -444.61330251 energy(sigma->0) = -444.65454730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) :-0.1436700E-03 (-0.4609629E-05) number of electron 325.9999855 magnetization augmentation part 9.2339612 magnetization Broyden mixing: rms(total) = 0.18811E-02 rms(broyden)= 0.18723E-02 rms(prec ) = 0.21431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 6.7461 3.0520 2.4288 1.7304 1.7304 1.5245 0.9558 0.9558 0.9694 0.9694 0.8797 0.8797 0.2912 0.9417 0.9417 0.9058 0.4801 0.7584 0.7584 0.6027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.60319457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54291950 PAW double counting = 35000.62404557 -34331.21204396 entropy T*S EENTRO = -0.06162722 eigenvalues EBANDS = -2609.30658135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67531336 eV energy without entropy = -444.61368614 energy(sigma->0) = -444.65477096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.3767914E-04 (-0.9189106E-06) number of electron 325.9999855 magnetization augmentation part 9.2335368 magnetization Broyden mixing: rms(total) = 0.63678E-03 rms(broyden)= 0.61765E-03 rms(prec ) = 0.69966E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 7.1488 3.1125 2.3451 1.8228 1.8228 1.8731 0.9478 0.9478 0.8875 0.8875 1.0271 1.0271 0.9279 0.9279 1.0101 0.2912 0.4801 0.8322 0.7428 0.7428 0.6036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.55321342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54163518 PAW double counting = 34999.84563553 -34330.43357553 entropy T*S EENTRO = -0.06147869 eigenvalues EBANDS = -2609.35552278 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67535104 eV energy without entropy = -444.61387236 energy(sigma->0) = -444.65485815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3287370E-04 (-0.4630775E-06) number of electron 325.9999855 magnetization augmentation part 9.2332561 magnetization Broyden mixing: rms(total) = 0.46307E-03 rms(broyden)= 0.44928E-03 rms(prec ) = 0.51780E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 7.3682 2.9509 2.4611 2.4611 1.6718 1.6718 0.9919 0.9919 1.0678 1.0678 0.8857 0.8857 1.0558 1.0558 0.9434 0.9434 0.2912 0.4801 0.8502 0.7461 0.7461 0.6025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.52406512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54139561 PAW double counting = 34999.06193617 -34329.64988744 entropy T*S EENTRO = -0.06140980 eigenvalues EBANDS = -2609.38452199 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67538392 eV energy without entropy = -444.61397412 energy(sigma->0) = -444.65491398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2055010E-04 (-0.1271667E-06) number of electron 325.9999855 magnetization augmentation part 9.2332273 magnetization Broyden mixing: rms(total) = 0.44146E-03 rms(broyden)= 0.44078E-03 rms(prec ) = 0.50838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4589 7.3839 3.1094 2.1934 2.1934 2.1804 1.5794 1.5794 0.9656 0.9656 1.0672 1.0672 0.8851 0.8851 0.9105 0.9105 1.0002 1.0002 0.2912 0.4801 0.8274 0.7385 0.7385 0.6029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.50484975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54154302 PAW double counting = 34998.68408468 -34329.27176530 entropy T*S EENTRO = -0.06140769 eigenvalues EBANDS = -2609.40417809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67540447 eV energy without entropy = -444.61399678 energy(sigma->0) = -444.65493524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1067516E-04 (-0.2044722E-06) number of electron 325.9999855 magnetization augmentation part 9.2333798 magnetization Broyden mixing: rms(total) = 0.21040E-03 rms(broyden)= 0.20662E-03 rms(prec ) = 0.22381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 7.5189 3.1074 2.4902 2.4902 1.9779 1.9779 1.0434 1.0434 0.2912 1.1681 1.0949 1.0949 0.9495 0.9495 0.9116 0.9116 0.9145 0.9145 0.4801 0.8177 0.8177 0.7488 0.7488 0.6030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.48531685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54111446 PAW double counting = 34998.46332617 -34329.05078677 entropy T*S EENTRO = -0.06143851 eigenvalues EBANDS = -2609.42348230 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67541514 eV energy without entropy = -444.61397663 energy(sigma->0) = -444.65493564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6245486E-05 (-0.5411197E-07) number of electron 325.9999855 magnetization augmentation part 9.2333798 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24015.45929446 -Hartree energ DENC = -38693.46857458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54070270 PAW double counting = 34998.02554567 -34328.61298032 entropy T*S EENTRO = -0.06141867 eigenvalues EBANDS = -2609.43986485 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67542139 eV energy without entropy = -444.61400272 energy(sigma->0) = -444.65494850 -------------------------------------------------------------------------------------------------------- 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 -89.8330 2 -89.8488 3 -89.8272 4 -89.8312 5 -89.9501 6 -89.9285 7 -89.7120 8 -90.1776 9 -89.7027 10 -90.1696 11 -90.2196 12 -89.8020 13 -89.8520 14 -89.8341 15 -89.9352 16 -90.0960 17 -90.1278 18 -89.8257 19 -90.1621 20 -89.8771 21 -90.1778 22 -89.8320 23 -89.8550 24 -89.8339 25 -89.8190 26 -90.0038 27 -90.0620 28 -89.7130 29 -90.1794 30 -89.7549 31 -90.1756 32 -89.8028 33 -89.8568 34 -89.8138 35 -89.8930 36 -90.0898 37 -90.2510 38 -89.8440 39 -90.1625 40 -89.8889 41 -90.1743 42 -90.4044 43 -76.6228 44 -76.7843 45 -76.9557 46 -76.9552 47 -76.7571 48 -76.5624 49 -76.9574 50 -76.9633 51 -76.4202 52 -76.8709 53 -76.9504 54 -76.9577 55 -76.7640 56 -76.6876 57 -76.9588 58 -76.9521 59 -39.9789 60 -40.2670 61 -40.2934 62 -39.8818 63 -40.5547 64 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-.902E+01 0.993E-03 0.572E-03 0.786E-03 0.195E+02 -.810E+03 -.394E+02 -.217E+02 0.845E+03 0.452E+02 0.243E+01 -.375E+02 -.631E+01 -.719E-04 -.184E-02 -.794E-04 -.274E+03 -.743E+03 0.264E+03 0.303E+03 0.757E+03 -.278E+03 -.268E+02 -.155E+02 0.135E+02 -.632E-03 0.541E-03 0.260E-02 ----------------------------------------------------------------------------------------------- -.898E+02 0.735E+02 0.364E+02 -.227E-12 -.159E-11 -.114E-12 0.899E+02 -.735E+02 -.364E+02 -.997E-03 0.754E-02 0.517E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50885 7.79864 0.67597 0.004651 0.001602 0.024148 6.51407 9.75952 4.81446 -0.001889 0.002986 0.005151 0.76090 7.79124 2.08527 0.005288 -0.000628 -0.015955 0.76325 9.71434 3.44255 -0.001896 0.014358 -0.004798 6.58867 13.75086 4.76224 0.035884 -0.226688 -0.318694 0.78944 13.61722 3.30322 -0.009678 -0.051220 0.156244 6.49044 11.62758 0.72182 0.016849 0.027027 0.002533 6.48119 5.82531 4.79259 0.002333 -0.001472 -0.011753 0.76040 11.61511 2.08053 0.008955 0.012315 -0.006974 0.73203 5.80554 3.39942 -0.001590 -0.004139 0.009338 2.66416 16.59491 5.62633 -1.227854 0.742717 0.940765 6.51400 7.80744 6.12328 -0.001256 -0.007244 0.019155 6.50934 9.74205 10.17521 -0.015668 0.000939 0.004460 0.76355 7.83904 7.52919 0.002885 0.006415 -0.026045 0.77093 9.83066 8.81166 0.005996 -0.000651 0.006292 6.53391 13.61620 10.30226 -0.020488 -0.058319 -0.100496 0.79534 13.75161 8.89100 -0.047880 -0.873853 0.408674 6.52460 11.76255 6.07281 -0.012018 -0.007851 -0.012384 6.48099 5.80599 10.21428 0.003828 -0.001566 -0.008743 0.77541 11.81174 7.48374 -0.015551 0.025336 -0.005567 0.73512 5.83629 8.83169 0.001005 -0.008287 0.012706 2.67793 7.79945 0.67767 0.002889 0.003765 0.023650 2.68360 9.74168 4.80633 -0.001781 0.014608 -0.022257 4.59412 7.80457 2.08558 0.000356 0.009127 -0.024372 4.60198 9.73065 3.44402 0.001461 0.009458 0.010257 2.67975 13.67175 4.72361 0.008737 -0.446098 -0.528256 4.64434 13.74867 3.39788 0.083165 -0.333006 0.075035 2.71287 11.62116 0.74573 -0.008730 0.027233 0.011999 2.64651 5.81570 4.79140 0.000559 0.001207 -0.017367 4.61331 11.69135 2.16755 -0.019752 -0.017664 0.013517 4.56413 5.81804 3.40179 0.007961 -0.007096 0.016223 2.67377 7.79540 6.12070 0.001483 0.007875 0.024584 2.69237 9.74548 10.18186 0.008219 0.005194 0.003312 4.59283 7.81773 7.51552 0.005311 -0.000315 -0.020189 4.60009 9.79598 8.79897 -0.005464 0.010846 0.020756 2.71106 13.60407 10.33140 -0.043720 -0.042915 -0.113413 4.60208 13.71229 8.87588 0.041308 -0.138353 0.168744 2.69126 11.72842 6.07721 0.034223 -0.004398 0.013540 2.65072 5.80690 10.21624 0.006080 -0.003282 -0.013678 4.60819 11.77538 7.48372 0.001486 0.003441 0.012376 4.56533 5.82511 8.82884 -0.001813 -0.002412 0.009579 4.54987 16.77281 8.03134 0.695079 -0.410193 0.617434 2.46941 14.92738 5.74393 0.943360 0.944761 -0.223759 0.86596 14.93404 2.26240 0.020533 0.026124 -0.018510 2.56463 4.50953 5.85599 0.000628 -0.000448 0.001853 0.64689 4.49482 2.34047 -0.000362 -0.002143 -0.003626 2.78391 14.93165 0.50576 0.033468 0.041093 0.029842 0.83867 15.25665 8.41239 0.270180 -0.355426 1.425752 2.56498 4.50229 0.44482 -0.001171 -0.001313 0.002518 0.65070 4.55557 7.73737 -0.001771 0.004156 -0.006162 6.67531 14.98216 5.83121 -0.111110 0.139064 0.210794 4.73459 14.96617 2.25271 -0.058437 0.187444 0.115125 6.39429 4.52261 5.86118 0.000794 -0.001651 -0.000052 4.48182 4.50948 2.33983 0.000563 0.000743 -0.001449 6.60569 14.94751 0.47341 -0.012732 0.032301 0.032333 4.56055 15.11716 8.04964 -0.078534 0.194019 -0.128729 6.39658 4.50160 0.44310 -0.000240 0.001180 0.002530 4.47987 4.53847 7.74172 -0.001011 -0.001946 -0.005060 0.09972 15.05158 1.61446 -0.001287 -0.006621 0.011288 7.15416 4.43965 6.51357 0.001801 0.000583 -0.000493 1.40522 4.40512 1.68865 0.003255 -0.001191 -0.000399 2.01693 15.04672 1.15992 -0.015381 -0.008349 -0.001513 0.74929 15.87114 7.70185 -0.114661 1.222941 -1.711435 7.15480 4.41017 1.09512 0.003151 -0.002450 -0.001201 1.41284 4.45894 7.08899 0.001975 -0.001957 0.001406 7.30018 15.73923 5.79863 0.084622 0.102982 -0.103144 3.94798 15.08256 1.62975 -0.037599 -0.013220 -0.031832 3.32288 4.42513 6.50959 0.005505 -0.000592 -0.000536 5.24029 4.41773 1.68828 0.002025 -0.000700 -0.001261 5.84797 15.04896 1.14503 0.035482 0.001728 -0.039406 3.32370 4.41329 1.09649 0.000394 0.000796 -0.000316 5.24081 4.44966 7.09084 0.002900 -0.003829 -0.000062 3.39905 18.96351 6.99731 -0.212382 2.551473 0.450831 3.50129 17.40498 6.88022 -0.705976 0.706647 1.802830 6.06680 17.21839 7.82357 -0.057505 0.059264 -0.102221 2.21597 17.27892 4.28495 -1.881691 0.101605 -1.826873 4.15664 17.22897 9.50858 -0.129679 0.063463 -0.005274 1.08717 16.80989 6.29898 -0.056178 -0.062019 0.172983 3.33531 20.04540 7.18554 0.177974 -2.831220 -0.483764 4.19452 17.11307 5.06573 2.340130 -1.366088 -0.922541 ----------------------------------------------------------------------------------- total drift: 0.042075 -0.007023 0.092733 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.6754213867 eV energy without entropy= -444.6140027189 energy(sigma->0) = -444.65494850 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.929 0.061 1.714 3 0.724 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.703 0.925 0.174 1.802 6 0.710 0.927 0.152 1.789 7 0.726 0.939 0.059 1.724 8 0.706 0.914 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.149 1.771 11 0.606 0.937 0.504 2.047 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.921 0.056 1.703 15 0.723 0.917 0.059 1.700 16 0.717 0.907 0.152 1.777 17 0.706 0.919 0.202 1.827 18 0.727 0.918 0.056 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.914 0.054 1.694 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.931 0.062 1.715 24 0.724 0.924 0.057 1.705 25 0.723 0.933 0.062 1.719 26 0.707 0.931 0.176 1.813 27 0.711 0.911 0.152 1.774 28 0.726 0.938 0.059 1.723 29 0.706 0.915 0.148 1.770 30 0.728 0.925 0.057 1.710 31 0.706 0.915 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.716 0.910 0.153 1.779 37 0.707 0.903 0.172 1.782 38 0.726 0.923 0.057 1.706 39 0.706 0.918 0.149 1.773 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.631 0.961 0.489 2.081 43 1.246 2.949 0.006 4.202 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.233 3.013 0.008 4.254 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.241 2.956 0.009 4.206 52 1.246 2.943 0.009 4.198 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.236 2.970 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 0.135 0.006 0.000 0.141 63 0.151 0.007 0.001 0.158 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.134 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.108 0.004 0.000 0.113 74 1.024 2.065 0.008 3.097 75 1.474 3.750 0.006 5.230 76 1.474 3.773 0.006 5.253 77 1.475 3.747 0.006 5.228 78 1.470 3.749 0.003 5.223 79 1.474 3.696 0.004 5.174 80 1.488 3.697 0.005 5.191 -------------------------------------------------- tot 61.81 110.46 5.10 177.37 total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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): 827.276 User time (sec): 825.564 System time (sec): 1.712 Elapsed time (sec): 827.304 Maximum memory used (kb): 1588072. Average memory used (kb): N/A Minor page faults: 188687 Major page faults: 0 Voluntary context switches: 9930