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 08:09:22 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 0.440- 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 0.349 0.655 0.519- 76 1.56 80 1.69 43 1.69 74 1.71 78 1.74 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 1.60 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 39 2.38 3 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 1.62 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 20 2.38 40 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 0.593 0.662 0.741- 77 1.60 75 1.60 56 1.66 74 1.68 43 0.322 0.589 0.530- 26 1.62 11 1.69 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 0.603 0.775- 63 0.90 17 1.60 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 0.626 0.712- 48 0.90 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 0.748 0.645- 79 1.12 74 0.457 0.687 0.634- 42 1.68 11 1.71 75 0.792 0.680 0.722- 42 1.60 76 0.290 0.682 0.396- 11 1.56 77 0.542 0.680 0.877- 42 1.60 78 0.142 0.664 0.581- 11 1.74 79 0.435 0.792 0.663- 73 1.12 80 0.546 0.676 0.468- 11 1.69 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849377760 0.307931220 0.062359800 0.850062860 0.385353000 0.444247780 0.099296080 0.307638660 0.192421440 0.099606570 0.383568050 0.317658750 0.859789740 0.543006550 0.439599220 0.103021670 0.537688410 0.304715620 0.846951940 0.459111870 0.066609010 0.845770000 0.230015120 0.442238730 0.099224620 0.458619750 0.191978520 0.095531390 0.229234780 0.313672310 0.348633630 0.655176980 0.518542350 0.850055760 0.308279250 0.565014910 0.849450800 0.384667800 0.938907920 0.099644460 0.309528190 0.694767860 0.100604930 0.388170480 0.813088460 0.852662690 0.537646280 0.950700770 0.103824460 0.543035170 0.820315840 0.851444920 0.464445140 0.560361880 0.845742850 0.229252260 0.942518530 0.101203890 0.466385610 0.690551830 0.095935620 0.230451640 0.814931350 0.349461700 0.307963360 0.062517060 0.350204200 0.384644990 0.443506800 0.599517670 0.308165170 0.192455250 0.600544060 0.384215630 0.317789880 0.349665670 0.539939200 0.436146290 0.606018480 0.542950070 0.313510140 0.354043870 0.458858100 0.068816590 0.345361300 0.229634360 0.442131310 0.602037200 0.461643730 0.200025290 0.595598240 0.229730870 0.313889260 0.348917310 0.307800400 0.564773680 0.351345070 0.384803110 0.939524680 0.599345940 0.308685820 0.693498600 0.600299040 0.386794950 0.811908170 0.353831270 0.537163590 0.953401110 0.600533990 0.541470780 0.818906160 0.351180590 0.463095080 0.560758670 0.345908390 0.229288880 0.942701460 0.601353730 0.464952300 0.690541560 0.595761850 0.230007550 0.814668830 0.593185520 0.662369640 0.740782000 0.321561130 0.589182980 0.530104950 0.112997850 0.589659370 0.208763440 0.334676170 0.178059510 0.540352280 0.084420630 0.177480130 0.215965970 0.363277380 0.589565350 0.046646070 0.109129590 0.602960580 0.774683700 0.334724260 0.177776380 0.041043720 0.084918880 0.179881080 0.713959520 0.871273920 0.591527660 0.538037050 0.617886980 0.590903190 0.207824570 0.834428970 0.178577150 0.540832720 0.584861400 0.178060920 0.215906420 0.862030740 0.590193690 0.043651540 0.595201490 0.596845600 0.742850840 0.834729260 0.177748370 0.040884660 0.584607150 0.179205060 0.714361990 0.013016050 0.594313520 0.148957810 0.933588510 0.175301020 0.601032130 0.183377560 0.173938110 0.155819200 0.263213170 0.594121140 0.107036150 0.098267250 0.626121880 0.712252790 0.933672170 0.174138120 0.101050700 0.184373240 0.176065520 0.654128020 0.952598640 0.621434230 0.535144840 0.515227520 0.595542690 0.150398680 0.433621520 0.174726760 0.600663990 0.683838170 0.174437910 0.155786120 0.763103660 0.594208740 0.105683690 0.433732210 0.174261920 0.101177910 0.683904620 0.175698050 0.654300020 0.443647550 0.748351080 0.645489790 0.457289330 0.687077370 0.634010440 0.791743490 0.679882570 0.721957580 0.290147830 0.682200050 0.396405230 0.542444200 0.680270040 0.877434740 0.141794900 0.663725890 0.581350170 0.435165770 0.792037600 0.663246700 0.545597750 0.675569260 0.467599550 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) 0.84937776 0.30793122 0.06235980 0.85006286 0.38535300 0.44424778 0.09929608 0.30763866 0.19242144 0.09960657 0.38356805 0.31765875 0.85978974 0.54300655 0.43959922 0.10302167 0.53768841 0.30471562 0.84695194 0.45911187 0.06660901 0.84577000 0.23001512 0.44223873 0.09922462 0.45861975 0.19197852 0.09553139 0.22923478 0.31367231 0.34863363 0.65517698 0.51854235 0.85005576 0.30827925 0.56501491 0.84945080 0.38466780 0.93890792 0.09964446 0.30952819 0.69476786 0.10060493 0.38817048 0.81308846 0.85266269 0.53764628 0.95070077 0.10382446 0.54303517 0.82031584 0.85144492 0.46444514 0.56036188 0.84574285 0.22925226 0.94251853 0.10120389 0.46638561 0.69055183 0.09593562 0.23045164 0.81493135 0.34946170 0.30796336 0.06251706 0.35020420 0.38464499 0.44350680 0.59951767 0.30816517 0.19245525 0.60054406 0.38421563 0.31778988 0.34966567 0.53993920 0.43614629 0.60601848 0.54295007 0.31351014 0.35404387 0.45885810 0.06881659 0.34536130 0.22963436 0.44213131 0.60203720 0.46164373 0.20002529 0.59559824 0.22973087 0.31388926 0.34891731 0.30780040 0.56477368 0.35134507 0.38480311 0.93952468 0.59934594 0.30868582 0.69349860 0.60029904 0.38679495 0.81190817 0.35383127 0.53716359 0.95340111 0.60053399 0.54147078 0.81890616 0.35118059 0.46309508 0.56075867 0.34590839 0.22928888 0.94270146 0.60135373 0.46495230 0.69054156 0.59576185 0.23000755 0.81466883 0.59318552 0.66236964 0.74078200 0.32156113 0.58918298 0.53010495 0.11299785 0.58965937 0.20876344 0.33467617 0.17805951 0.54035228 0.08442063 0.17748013 0.21596597 0.36327738 0.58956535 0.04664607 0.10912959 0.60296058 0.77468370 0.33472426 0.17777638 0.04104372 0.08491888 0.17988108 0.71395952 0.87127392 0.59152766 0.53803705 0.61788698 0.59090319 0.20782457 0.83442897 0.17857715 0.54083272 0.58486140 0.17806092 0.21590642 0.86203074 0.59019369 0.04365154 0.59520149 0.59684560 0.74285084 0.83472926 0.17774837 0.04088466 0.58460715 0.17920506 0.71436199 0.01301605 0.59431352 0.14895781 0.93358851 0.17530102 0.60103213 0.18337756 0.17393811 0.15581920 0.26321317 0.59412114 0.10703615 0.09826725 0.62612188 0.71225279 0.93367217 0.17413812 0.10105070 0.18437324 0.17606552 0.65412802 0.95259864 0.62143423 0.53514484 0.51522752 0.59554269 0.15039868 0.43362152 0.17472676 0.60066399 0.68383817 0.17443791 0.15578612 0.76310366 0.59420874 0.10568369 0.43373221 0.17426192 0.10117791 0.68390462 0.17569805 0.65430002 0.44364755 0.74835108 0.64548979 0.45728933 0.68707737 0.63401044 0.79174349 0.67988257 0.72195758 0.29014783 0.68220005 0.39640523 0.54244420 0.68027004 0.87743474 0.14179490 0.66372589 0.58135017 0.43516577 0.79203760 0.66324670 0.54559775 0.67556926 0.46759955 position of ions in cartesian coordinates (Angst): 6.50886671 7.79872766 0.67580937 6.51411670 9.75952715 4.81442870 0.76091579 7.79131823 2.08532117 0.76329511 9.71432115 3.44255047 6.58865476 13.75229249 4.76405104 0.78946536 13.61760421 3.30228240 6.49027741 11.62755904 0.72185916 6.48122009 5.82540893 4.79265610 0.76036819 11.61509551 2.08052114 0.73206659 5.80564589 3.39934838 2.67161437 16.59314323 5.61957827 6.51406229 7.80754194 6.12321348 6.50942643 9.74217364 10.17518925 0.76358546 7.83917285 7.52937994 0.77094564 9.83088321 8.81165104 6.53403946 13.61653722 10.30299143 0.79561722 13.75301732 8.88997604 6.52470757 11.76263050 6.07278739 6.48101203 5.80608859 10.21431836 0.77553553 11.81177524 7.48368973 0.73516425 5.83646432 8.83162292 2.67795995 7.79954165 0.67751363 2.68364981 9.74159595 4.80639850 4.59416386 7.80465273 2.08568758 4.60202919 9.73072189 3.44397155 2.67952300 13.67460817 4.72663074 4.64398021 13.75086206 3.39759090 2.71307358 11.62113201 0.74578328 2.64653818 5.81576573 4.79149196 4.61347127 11.69168143 2.16772607 4.56412887 5.81820996 3.40169952 2.67378824 7.79541449 6.12059921 2.69239241 9.74560052 10.18187323 4.59284787 7.81783881 7.51562464 4.60015157 9.79604626 8.79885993 2.71144441 13.60431251 10.33225571 4.60195202 13.71339727 8.87469897 2.69113198 11.72843862 6.07708750 2.65073058 5.80701603 10.21630082 4.60823377 11.77547494 7.48357843 4.56538263 5.82521721 8.82877792 4.54563996 16.77530598 8.02804714 2.46415510 14.92176599 5.74488517 0.86591382 14.93383114 2.26242368 2.56465696 4.50957076 5.85593815 0.64692373 4.49489727 2.34047937 2.78383089 14.93144997 0.50551559 0.83627096 15.27070024 8.39544867 2.56502548 4.50240016 0.44480147 0.65074187 4.55570421 7.73736495 6.67665918 14.98114782 5.83084740 4.73492972 14.96533237 2.25224890 6.39431264 4.52268062 5.86114480 4.48185139 4.50960647 2.33983401 6.60582776 14.94736343 0.47306309 4.56108854 15.11583103 8.05046769 6.39661379 4.50169077 0.44307769 4.47990305 4.53858319 7.74172662 0.09974329 15.05170307 1.61429452 7.15418211 4.43970869 6.51354146 1.40524058 4.40519136 1.68865318 2.01702884 15.04683082 1.15997859 0.75303176 15.85728796 7.71886867 7.15482321 4.41025685 1.09511271 1.41287058 4.45907057 7.08895543 7.29985864 15.73856760 5.79950377 3.94824001 15.08283328 1.62990960 3.32288507 4.42516487 6.50955183 5.24032028 4.41784940 1.68829469 5.84773966 15.04904939 1.14532163 3.32373330 4.41339224 1.09649132 5.24082949 4.44976395 7.09081943 3.39971554 18.95288912 6.99534068 3.50425386 17.40105889 6.87093598 6.06720954 17.21884194 7.82404200 2.22343184 17.27753491 4.29594654 4.15680415 17.22865509 9.50898841 1.08658850 16.80965464 6.30024294 3.33471881 20.05930267 7.18777693 4.18097012 17.10960219 5.06749790 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2365 Maximum index for augmentation-charges 4211 (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) : 0.2103323E+04 (-0.1161565E+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 = 24024.12541790 -Hartree energ DENC = -38189.94470806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.73321711 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00397446 eigenvalues EBANDS = -541.67391715 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.32338823 eV energy without entropy = 2103.32736269 energy(sigma->0) = 2103.32471305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2241601E+04 (-0.2152783E+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 = 24024.12541790 -Hartree energ DENC = -38189.94470806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.73321711 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00701894 eigenvalues EBANDS = -2783.28606945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.27777067 eV energy without entropy = -138.28478961 energy(sigma->0) = -138.28011031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3266114E+03 (-0.3230055E+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 = 24024.12541790 -Hartree energ DENC = -38189.94470806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.73321711 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01869328 eigenvalues EBANDS = -3109.87179190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.88920533 eV energy without entropy = -464.87051206 energy(sigma->0) = -464.88297424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1258636E+02 (-0.1253636E+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 = 24024.12541790 -Hartree energ DENC = -38189.94470806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.73321711 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01698199 eigenvalues EBANDS = -3122.45986798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.47557014 eV energy without entropy = -477.45858814 energy(sigma->0) = -477.46990947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4762973E+00 (-0.4760095E+00) number of electron 325.9999859 magnetization augmentation part 12.2722659 magnetization Broyden mixing: rms(total) = 0.43253E+01 rms(broyden)= 0.43220E+01 rms(prec ) = 0.45119E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38189.94470806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.73321711 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01696354 eigenvalues EBANDS = -3122.93618377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.95186747 eV energy without entropy = -477.93490393 energy(sigma->0) = -477.94621296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3122361E+02 (-0.1455886E+02) number of electron 325.9999903 magnetization augmentation part 9.4351733 magnetization Broyden mixing: rms(total) = 0.27202E+01 rms(broyden)= 0.27179E+01 rms(prec ) = 0.27748E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9128 0.9128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38597.07522723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.25939537 PAW double counting = 19998.63798520 -19329.85770411 entropy T*S EENTRO = 0.00742926 eigenvalues EBANDS = -2704.70742499 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.72825440 eV energy without entropy = -446.73568366 energy(sigma->0) = -446.73073082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.7365564E+00 (-0.2507786E+01) number of electron 325.9999882 magnetization augmentation part 9.1706517 magnetization Broyden mixing: rms(total) = 0.13411E+01 rms(broyden)= 0.13387E+01 rms(prec ) = 0.14083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0150 1.2300 0.8001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38642.93473828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17061212 PAW double counting = 27140.04956896 -26471.17522991 entropy T*S EENTRO = -0.00700077 eigenvalues EBANDS = -2662.10220220 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99169797 eV energy without entropy = -445.98469720 energy(sigma->0) = -445.98936438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.1841210E+00 (-0.7077661E+00) number of electron 325.9999907 magnetization augmentation part 9.0074226 magnetization Broyden mixing: rms(total) = 0.98081E+00 rms(broyden)= 0.97749E+00 rms(prec ) = 0.10548E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0294 1.3391 1.2437 0.5053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38654.82697823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.04090851 PAW double counting = 31277.12123984 -30608.01387182 entropy T*S EENTRO = 0.00449343 eigenvalues EBANDS = -2653.50890285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.17581901 eV energy without entropy = -446.18031244 energy(sigma->0) = -446.17731682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.1893299E+01 (-0.2320653E+00) number of electron 325.9999895 magnetization augmentation part 9.2589371 magnetization Broyden mixing: rms(total) = 0.31361E+00 rms(broyden)= 0.31243E+00 rms(prec ) = 0.32611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2006 2.2369 1.0318 1.0318 0.5017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38665.63039559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.23014229 PAW double counting = 33323.42977909 -32654.05666442 entropy T*S EENTRO = -0.05802445 eigenvalues EBANDS = -2642.20464930 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28252027 eV energy without entropy = -444.22449582 energy(sigma->0) = -444.26317879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.9103876E-02 (-0.9807134E-01) number of electron 325.9999891 magnetization augmentation part 9.3425485 magnetization Broyden mixing: rms(total) = 0.18890E+00 rms(broyden)= 0.18811E+00 rms(prec ) = 0.20464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1018 2.3047 1.0239 1.0239 0.5414 0.6149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38693.83962108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91098883 PAW double counting = 35238.38077843 -34569.03473178 entropy T*S EENTRO = -0.07565348 eigenvalues EBANDS = -2616.64067718 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29162415 eV energy without entropy = -444.21597067 energy(sigma->0) = -444.26640632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2927938E-01 (-0.4078783E-01) number of electron 325.9999900 magnetization augmentation part 9.1736485 magnetization Broyden mixing: rms(total) = 0.22164E+00 rms(broyden)= 0.21988E+00 rms(prec ) = 0.25047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0645 2.2824 1.1177 1.1177 0.6274 0.6208 0.6208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38699.15037523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42275826 PAW double counting = 35429.07521553 -34759.83497021 entropy T*S EENTRO = -0.03235272 eigenvalues EBANDS = -2611.80847128 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32090353 eV energy without entropy = -444.28855081 energy(sigma->0) = -444.31011929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.9458788E-01 (-0.1686074E+00) number of electron 325.9999883 magnetization augmentation part 9.3928386 magnetization Broyden mixing: rms(total) = 0.46877E+00 rms(broyden)= 0.46542E+00 rms(prec ) = 0.53263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 2.3136 1.4416 1.0420 1.0420 1.0213 0.4622 0.3303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38699.63785276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37374855 PAW double counting = 35264.04341812 -34594.70933286 entropy T*S EENTRO = -0.03316886 eigenvalues EBANDS = -2611.45959570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41549140 eV energy without entropy = -444.38232254 energy(sigma->0) = -444.40443512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) : 0.8573944E-01 (-0.2293350E+00) number of electron 325.9999902 magnetization augmentation part 9.1639660 magnetization Broyden mixing: rms(total) = 0.24839E+00 rms(broyden)= 0.24260E+00 rms(prec ) = 0.27778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1583 2.4540 2.4540 0.9142 0.9142 0.8856 0.8856 0.4887 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38699.40709970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54445443 PAW double counting = 35231.68535894 -34562.35186375 entropy T*S EENTRO = -0.03072999 eigenvalues EBANDS = -2611.77716402 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32975197 eV energy without entropy = -444.29902198 energy(sigma->0) = -444.31950864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.2292821E-01 (-0.5923919E-02) number of electron 325.9999897 magnetization augmentation part 9.2138853 magnetization Broyden mixing: rms(total) = 0.92290E-01 rms(broyden)= 0.92152E-01 rms(prec ) = 0.10345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 2.5135 2.5135 0.9628 0.9628 0.8361 0.8361 0.5876 0.4830 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38700.20338422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.62544550 PAW double counting = 35097.15277822 -34427.76637360 entropy T*S EENTRO = -0.05131942 eigenvalues EBANDS = -2611.07126235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30682376 eV energy without entropy = -444.25550434 energy(sigma->0) = -444.28971729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.4484353E-02 (-0.2153072E-02) number of electron 325.9999896 magnetization augmentation part 9.2417214 magnetization Broyden mixing: rms(total) = 0.28026E-01 rms(broyden)= 0.27189E-01 rms(prec ) = 0.31197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0900 2.5568 2.5568 0.8106 0.8106 0.9709 0.9709 0.7310 0.7310 0.4867 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38700.61379227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.65380222 PAW double counting = 35077.64815808 -34408.25944118 entropy T*S EENTRO = -0.05901053 eigenvalues EBANDS = -2610.67934784 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30233941 eV energy without entropy = -444.24332888 energy(sigma->0) = -444.28266923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1981221E-02 (-0.5741100E-03) number of electron 325.9999896 magnetization augmentation part 9.2376035 magnetization Broyden mixing: rms(total) = 0.26443E-01 rms(broyden)= 0.26439E-01 rms(prec ) = 0.30062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1205 2.6330 2.6330 0.9361 0.9361 1.0345 1.0345 0.7848 0.7848 0.7893 0.4844 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38701.11317612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.68646427 PAW double counting = 35069.05243430 -34399.67099955 entropy T*S EENTRO = -0.05947559 eigenvalues EBANDS = -2610.20686005 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30432063 eV energy without entropy = -444.24484504 energy(sigma->0) = -444.28449543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2669946E-02 (-0.8196614E-03) number of electron 325.9999895 magnetization augmentation part 9.2502050 magnetization Broyden mixing: rms(total) = 0.27483E-01 rms(broyden)= 0.27139E-01 rms(prec ) = 0.32185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0987 2.5003 2.5003 1.1599 1.1599 0.9031 0.9031 0.9500 0.9500 0.6996 0.6996 0.4841 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38701.22490402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70752233 PAW double counting = 35050.49406741 -34381.12211903 entropy T*S EENTRO = -0.06576967 eigenvalues EBANDS = -2610.10307970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30699057 eV energy without entropy = -444.24122090 energy(sigma->0) = -444.28506735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.5785325E-03 (-0.1577931E-03) number of electron 325.9999895 magnetization augmentation part 9.2456968 magnetization Broyden mixing: rms(total) = 0.12246E-01 rms(broyden)= 0.12218E-01 rms(prec ) = 0.14877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1264 2.8121 2.3069 1.7731 0.9355 0.9355 1.0412 1.0412 0.8755 0.8755 0.7442 0.2750 0.4811 0.5467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38701.02216307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70748488 PAW double counting = 35058.92008890 -34389.54838607 entropy T*S EENTRO = -0.06361533 eigenvalues EBANDS = -2610.30827053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30756911 eV energy without entropy = -444.24395377 energy(sigma->0) = -444.28636400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.1977022E-02 (-0.1089751E-03) number of electron 325.9999896 magnetization augmentation part 9.2403950 magnetization Broyden mixing: rms(total) = 0.92725E-02 rms(broyden)= 0.90847E-02 rms(prec ) = 0.11224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1522 2.7611 2.2845 2.2845 0.9617 0.9617 0.9899 0.9899 1.0030 1.0030 0.7453 0.7453 0.4837 0.6419 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38700.76482468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.71089128 PAW double counting = 35049.96646788 -34380.59456804 entropy T*S EENTRO = -0.06160457 eigenvalues EBANDS = -2610.57320012 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30954613 eV energy without entropy = -444.24794156 energy(sigma->0) = -444.28901127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2025399E-02 (-0.7908556E-04) number of electron 325.9999895 magnetization augmentation part 9.2450638 magnetization Broyden mixing: rms(total) = 0.50802E-02 rms(broyden)= 0.50203E-02 rms(prec ) = 0.64088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 3.5024 2.3547 2.3547 1.2498 1.2498 0.9597 0.9597 0.8134 0.8134 0.8884 0.8884 0.8688 0.4834 0.6291 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38700.45427340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70587652 PAW double counting = 35042.08674599 -34372.71534529 entropy T*S EENTRO = -0.06276597 eigenvalues EBANDS = -2610.87910149 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31157153 eV energy without entropy = -444.24880556 energy(sigma->0) = -444.29064954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2008728E-02 (-0.3872554E-04) number of electron 325.9999895 magnetization augmentation part 9.2444502 magnetization Broyden mixing: rms(total) = 0.27315E-02 rms(broyden)= 0.27257E-02 rms(prec ) = 0.33753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 4.2444 2.5224 2.5224 1.2989 1.2989 0.9626 0.9626 0.9228 0.9228 1.0770 0.9482 0.7414 0.7414 0.4835 0.6108 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38700.26418041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.71254361 PAW double counting = 35041.08907237 -34371.71822572 entropy T*S EENTRO = -0.06251550 eigenvalues EBANDS = -2611.07756672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31358026 eV energy without entropy = -444.25106476 energy(sigma->0) = -444.29274176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.8210952E-03 (-0.2150920E-04) number of electron 325.9999895 magnetization augmentation part 9.2449315 magnetization Broyden mixing: rms(total) = 0.28285E-02 rms(broyden)= 0.28267E-02 rms(prec ) = 0.33079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 4.6939 2.5296 2.5296 1.5036 0.9681 0.9681 1.0566 1.0566 1.1045 1.1045 0.9371 0.9371 0.2750 0.7389 0.7389 0.4834 0.6041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38700.03310017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70856006 PAW double counting = 35044.98301561 -34375.61072846 entropy T*S EENTRO = -0.06223606 eigenvalues EBANDS = -2611.30720445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31440135 eV energy without entropy = -444.25216529 energy(sigma->0) = -444.29365600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2820040E-03 (-0.1347474E-04) number of electron 325.9999895 magnetization augmentation part 9.2437238 magnetization Broyden mixing: rms(total) = 0.34796E-02 rms(broyden)= 0.34478E-02 rms(prec ) = 0.38715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 5.5896 2.4860 2.4860 2.1559 0.9516 0.9516 1.1462 1.1462 0.9637 0.9637 1.0502 1.0502 0.2750 0.8419 0.7354 0.7354 0.4834 0.6032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38699.94068816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70809668 PAW double counting = 35047.62155977 -34378.24890143 entropy T*S EENTRO = -0.06165299 eigenvalues EBANDS = -2611.40038933 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31468335 eV energy without entropy = -444.25303036 energy(sigma->0) = -444.29413236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1448 total energy-change (2. order) :-0.1909152E-03 (-0.8359869E-05) number of electron 325.9999895 magnetization augmentation part 9.2450458 magnetization Broyden mixing: rms(total) = 0.26445E-02 rms(broyden)= 0.26110E-02 rms(prec ) = 0.30260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 6.6123 2.8232 2.3722 2.3722 1.3602 1.3602 0.9797 0.9797 0.9818 0.9818 0.9599 0.9599 0.2750 0.8369 0.8369 0.7430 0.7430 0.4835 0.6047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38699.91720634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70998934 PAW double counting = 35050.49929961 -34381.12733140 entropy T*S EENTRO = -0.06231434 eigenvalues EBANDS = -2611.42460325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31487427 eV energy without entropy = -444.25255993 energy(sigma->0) = -444.29410282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.1101239E-03 (-0.4366682E-05) number of electron 325.9999895 magnetization augmentation part 9.2443780 magnetization Broyden mixing: rms(total) = 0.20142E-02 rms(broyden)= 0.20138E-02 rms(prec ) = 0.22888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 6.8106 2.9735 2.3304 1.8068 1.8068 1.5653 0.9622 0.9622 0.2750 0.9337 0.9337 0.9291 0.9291 0.4834 0.8834 0.8834 0.8647 0.7401 0.7401 0.6036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38699.87770795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.71008360 PAW double counting = 35052.14242722 -34382.77086776 entropy T*S EENTRO = -0.06232115 eigenvalues EBANDS = -2611.46389046 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31498439 eV energy without entropy = -444.25266324 energy(sigma->0) = -444.29421068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.2723088E-04 (-0.6352286E-06) number of electron 325.9999895 magnetization augmentation part 9.2440956 magnetization Broyden mixing: rms(total) = 0.88406E-03 rms(broyden)= 0.87786E-03 rms(prec ) = 0.99308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4318 7.1354 2.9929 2.1956 2.1956 1.5164 1.5164 0.9668 0.9668 0.9668 0.9668 1.1893 0.9793 0.9793 0.2750 0.9055 0.9055 0.8403 0.7436 0.7436 0.4834 0.6042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38699.82265062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70815053 PAW double counting = 35051.56463339 -34382.19286560 entropy T*S EENTRO = -0.06218295 eigenvalues EBANDS = -2611.51738849 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31501162 eV energy without entropy = -444.25282868 energy(sigma->0) = -444.29428398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2729534E-04 (-0.7386622E-06) number of electron 325.9999895 magnetization augmentation part 9.2439182 magnetization Broyden mixing: rms(total) = 0.31101E-03 rms(broyden)= 0.29151E-03 rms(prec ) = 0.34078E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4390 7.2569 3.0695 2.2825 2.2825 1.6831 1.6831 0.9514 0.9514 0.9237 0.9237 0.9971 0.9971 1.0652 1.0652 1.0732 0.2750 0.4834 0.7462 0.7462 0.7990 0.7990 0.6038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38699.79251061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70763580 PAW double counting = 35050.91642067 -34381.54457489 entropy T*S EENTRO = -0.06207518 eigenvalues EBANDS = -2611.54722682 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31503892 eV energy without entropy = -444.25296374 energy(sigma->0) = -444.29434719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1987167E-04 (-0.1944576E-06) number of electron 325.9999895 magnetization augmentation part 9.2437402 magnetization Broyden mixing: rms(total) = 0.76184E-03 rms(broyden)= 0.75868E-03 rms(prec ) = 0.86968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 7.5274 3.2077 2.5197 2.3670 2.3670 1.5271 1.5271 0.9521 0.9521 0.9573 0.9573 0.9782 0.9782 1.0531 1.0531 0.2750 0.4834 0.7511 0.7511 0.8350 0.8168 0.8168 0.6039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38699.77168920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70747665 PAW double counting = 35050.62524439 -34381.25325306 entropy T*S EENTRO = -0.06200401 eigenvalues EBANDS = -2611.56812567 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31505879 eV energy without entropy = -444.25305478 energy(sigma->0) = -444.29439079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2049126E-04 (-0.1983452E-06) number of electron 325.9999895 magnetization augmentation part 9.2439770 magnetization Broyden mixing: rms(total) = 0.18063E-03 rms(broyden)= 0.17435E-03 rms(prec ) = 0.19419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4857 7.6622 3.5187 2.6583 2.3878 2.3878 1.4587 1.4587 0.9791 0.9791 0.9813 0.9813 0.2750 0.9932 0.9932 1.0308 1.0308 0.4834 0.8553 0.8553 0.7579 0.7579 0.7833 0.7833 0.6040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38699.73983872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70700368 PAW double counting = 35050.01063914 -34380.63842131 entropy T*S EENTRO = -0.06206598 eigenvalues EBANDS = -2611.59968819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31507928 eV energy without entropy = -444.25301330 energy(sigma->0) = -444.29439062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4752805E-05 (-0.4889619E-07) number of electron 325.9999895 magnetization augmentation part 9.2439770 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24024.12541790 -Hartree energ DENC = -38699.73160190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70700354 PAW double counting = 35050.02058378 -34380.64838817 entropy T*S EENTRO = -0.06208523 eigenvalues EBANDS = -2611.60788816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31508404 eV energy without entropy = -444.25299880 energy(sigma->0) = -444.29438896 -------------------------------------------------------------------------------------------------------- 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 -89.8391 2 -89.8552 3 -89.8328 4 -89.8369 5 -89.9564 6 -89.9372 7 -89.7208 8 -90.1833 9 -89.7087 10 -90.1751 11 -90.2020 12 -89.8082 13 -89.8587 14 -89.8411 15 -89.9429 16 -90.1019 17 -90.1601 18 -89.8315 19 -90.1678 20 -89.8888 21 -90.1840 22 -89.8382 23 -89.8604 24 -89.8403 25 -89.8266 26 -90.0048 27 -90.0751 28 -89.7224 29 -90.1848 30 -89.7640 31 -90.1814 32 -89.8086 33 -89.8636 34 -89.8194 35 -89.8986 36 -90.0967 37 -90.2472 38 -89.8476 39 -90.1684 40 -89.8932 41 -90.1797 42 -90.4217 43 -76.6400 44 -76.7997 45 -76.9611 46 -76.9605 47 -76.7695 48 -76.5550 49 -76.9630 50 -76.9690 51 -76.4259 52 -76.8962 53 -76.9559 54 -76.9633 55 -76.7732 56 -76.6897 57 -76.9642 58 -76.9572 59 -39.9923 60 -40.2722 61 -40.2986 62 -39.8951 63 -41.2953 64 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-.938E+01 -.513E-04 -.779E-04 0.426E-03 0.191E+02 -.805E+03 -.391E+02 -.213E+02 0.838E+03 0.446E+02 0.235E+01 -.359E+02 -.604E+01 -.128E-03 0.101E-03 0.116E-03 -.280E+03 -.743E+03 0.266E+03 0.310E+03 0.757E+03 -.281E+03 -.276E+02 -.162E+02 0.139E+02 -.247E-03 -.222E-03 0.392E-03 ----------------------------------------------------------------------------------------------- -.887E+02 0.736E+02 0.356E+02 -.114E-12 0.148E-11 0.171E-12 0.887E+02 -.736E+02 -.355E+02 -.377E-03 -.612E-02 0.528E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50887 7.79873 0.67581 0.005111 0.001778 0.027176 6.51412 9.75953 4.81443 -0.001114 0.005053 0.004662 0.76092 7.79132 2.08532 0.005311 -0.000726 -0.018230 0.76330 9.71432 3.44255 -0.001220 0.015043 -0.003749 6.58865 13.75229 4.76405 0.035254 -0.281335 -0.371314 0.78947 13.61760 3.30228 -0.008143 -0.075726 0.182897 6.49028 11.62756 0.72186 0.024102 0.027453 0.001325 6.48122 5.82541 4.79266 0.002530 -0.002150 -0.013542 0.76037 11.61510 2.08052 0.009191 0.013317 -0.007175 0.73207 5.80565 3.39935 -0.001714 -0.004898 0.011178 2.67161 16.59314 5.61958 -1.689362 0.371037 1.512371 6.51406 7.80754 6.12321 -0.001798 -0.006652 0.020884 6.50943 9.74217 10.17519 -0.018660 0.001376 0.003926 0.76359 7.83917 7.52938 0.003142 0.007144 -0.030765 0.77095 9.83088 8.81165 0.006813 -0.000445 0.009849 6.53404 13.61654 10.30299 -0.015112 -0.056370 -0.153150 0.79562 13.75302 8.88998 -0.031869 -0.277701 0.218866 6.52471 11.76263 6.07279 -0.014279 -0.007392 -0.014097 6.48101 5.80609 10.21432 0.003706 -0.002617 -0.010062 0.77554 11.81178 7.48369 -0.015822 0.034839 -0.006017 0.73516 5.83646 8.83162 0.000687 -0.010791 0.015060 2.67796 7.79954 0.67751 0.002633 0.004262 0.027131 2.68365 9.74160 4.80640 -0.001806 0.015752 -0.021590 4.59416 7.80465 2.08569 0.000381 0.009660 -0.028107 4.60203 9.73072 3.44397 0.000813 0.009820 0.011675 2.67952 13.67461 4.72663 0.021174 -0.623218 -0.657483 4.64398 13.75086 3.39759 0.085373 -0.387357 0.112250 2.71307 11.62113 0.74578 -0.015732 0.025406 0.013147 2.64654 5.81577 4.79149 0.000187 0.000856 -0.019322 4.61347 11.69168 2.16773 -0.023586 -0.009700 0.018361 4.56413 5.81821 3.40170 0.008345 -0.008860 0.018777 2.67379 7.79541 6.12060 0.001886 0.007573 0.027143 2.69239 9.74560 10.18187 0.009697 0.004694 0.001422 4.59285 7.81784 7.51562 0.005559 -0.000789 -0.022357 4.60015 9.79605 8.79886 -0.004847 0.014050 0.020249 2.71144 13.60431 10.33226 -0.053144 -0.041927 -0.167007 4.60195 13.71340 8.87470 0.047682 -0.203820 0.224862 2.69113 11.72844 6.07709 0.039626 -0.006054 0.006642 2.65073 5.80702 10.21630 0.006969 -0.004304 -0.015731 4.60823 11.77547 7.48358 -0.000052 0.003635 0.016268 4.56538 5.82522 8.82878 -0.002260 -0.003107 0.011003 4.54564 16.77531 8.02805 0.892247 -0.487720 0.738242 2.46416 14.92177 5.74489 0.975389 1.197330 -0.129989 0.86591 14.93383 2.26242 0.018667 0.048924 -0.035677 2.56466 4.50957 5.85594 0.000641 -0.000546 0.002505 0.64692 4.49490 2.34048 -0.000066 -0.001389 -0.004010 2.78383 14.93145 0.50552 0.033946 0.063009 0.060374 0.83627 15.27070 8.39545 0.544483 -3.001102 4.006318 2.56503 4.50240 0.44480 -0.001067 -0.000403 0.003004 0.65074 4.55570 7.73736 -0.001365 0.006136 -0.006153 6.67666 14.98115 5.83085 -0.150795 0.153333 0.243856 4.73493 14.96533 2.25225 -0.056333 0.229740 0.089750 6.39431 4.52268 5.86114 0.001041 -0.000812 0.000449 4.48185 4.50961 2.33983 0.000581 0.001915 -0.001490 6.60583 14.94736 0.47306 -0.029980 0.053690 0.073682 4.56109 15.11583 8.05047 -0.100255 0.346553 -0.186226 6.39661 4.50169 0.44308 0.000036 0.002377 0.002604 4.47990 4.53858 7.74173 -0.000634 -0.001601 -0.005608 0.09974 15.05170 1.61429 0.000425 -0.005520 0.009415 7.15418 4.43971 6.51354 0.001618 0.000152 -0.000599 1.40524 4.40519 1.68865 0.003133 -0.001579 -0.000078 2.01703 15.04683 1.15998 -0.011943 -0.008885 -0.007738 0.75303 15.85729 7.71887 -0.422190 3.165751 -3.990248 7.15482 4.41026 1.09511 0.003258 -0.002861 -0.001059 1.41287 4.45907 7.08896 0.001933 -0.002446 0.001645 7.29986 15.73857 5.79950 0.143787 0.159875 -0.076538 3.94824 15.08283 1.62991 -0.043051 -0.012454 -0.042312 3.32289 4.42516 6.50955 0.005731 -0.001088 -0.000286 5.24032 4.41785 1.68829 0.002172 -0.001135 -0.001249 5.84774 15.04905 1.14532 0.056355 -0.000514 -0.058884 3.32373 4.41339 1.09649 0.000249 0.000483 -0.000419 5.24083 4.44976 7.09082 0.002725 -0.004249 0.000253 3.39972 18.95289 6.99534 -0.227448 2.745962 0.478289 3.50425 17.40106 6.87094 -0.737728 0.923539 2.097614 6.06721 17.21884 7.82404 -0.175358 0.035708 -0.100119 2.22343 17.27753 4.29595 -2.208141 0.343444 -2.402036 4.15680 17.22866 9.50899 -0.140607 0.057465 -0.070129 1.08659 16.80965 6.30024 0.105450 -0.064153 0.046686 3.33472 20.05930 7.18778 0.197945 -3.146253 -0.531619 4.18097 17.10960 5.06750 2.889500 -1.347487 -1.159643 ----------------------------------------------------------------------------------- total drift: 0.036754 -0.012076 0.084886 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3150840359 eV energy without entropy= -444.2529988040 energy(sigma->0) = -444.29438896 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.176 1.805 6 0.710 0.926 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 0.608 0.948 0.517 2.073 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 0.153 1.777 17 0.704 0.909 0.193 1.805 18 0.727 0.918 0.056 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.913 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 1.716 24 0.724 0.924 0.057 1.705 25 0.723 0.933 0.062 1.719 26 0.707 0.934 0.179 1.820 27 0.711 0.911 0.153 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 1.709 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 0.154 1.780 37 0.706 0.905 0.174 1.785 38 0.726 0.923 0.056 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 0.958 0.485 2.075 43 1.247 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 3.032 0.009 4.274 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.241 2.958 0.009 4.208 52 1.246 2.944 0.009 4.199 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 0.168 0.009 0.001 0.177 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 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.105 0.004 0.000 0.109 74 1.024 2.069 0.008 3.101 75 1.474 3.749 0.006 5.229 76 1.474 3.780 0.007 5.261 77 1.475 3.746 0.006 5.227 78 1.470 3.748 0.003 5.221 79 1.475 3.688 0.004 5.166 80 1.488 3.704 0.006 5.198 -------------------------------------------------- tot 61.83 110.50 5.11 177.43 total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 829.185 User time (sec): 827.250 System time (sec): 1.936 Elapsed time (sec): 829.243 Maximum memory used (kb): 1588068. Average memory used (kb): N/A Minor page faults: 183753 Major page faults: 0 Voluntary context switches: 8986