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 08:55:51 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 2 2.35 3 2.35 23 2.36 5 0.860 0.543 0.439- 51 1.64 6 2.37 27 2.37 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 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 2.36 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.346 0.655 0.520- 76 1.59 43 1.68 78 1.71 74 1.72 80 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 2.39 16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.57 16 2.39 20 2.39 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- 18 2.38 38 2.38 15 2.39 17 2.39 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 0.443- 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 0.435- 43 1.64 6 2.36 38 2.37 27 2.37 27 0.606 0.543 0.314- 52 1.68 26 2.37 5 2.37 30 2.40 28 0.354 0.459 0.069- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 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 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.693- 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 2.35 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 0.595 0.662 0.742- 75 1.59 77 1.59 56 1.65 74 1.69 43 0.323 0.590 0.530- 26 1.64 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 0.110 0.602 0.778- 63 0.99 17 1.57 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 1.64 52 0.618 0.591 0.208- 67 1.01 27 1.68 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 1.65 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 0.097 0.627 0.709- 48 0.99 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 0.443 0.749 0.646- 79 1.06 74 0.456 0.687 0.636- 42 1.69 11 1.72 75 0.792 0.680 0.722- 42 1.59 76 0.288 0.682 0.394- 11 1.59 77 0.542 0.680 0.877- 42 1.59 78 0.142 0.664 0.581- 11 1.71 79 0.435 0.791 0.663- 73 1.06 80 0.550 0.676 0.467- 11 1.74 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) 0.849372860 0.307921780 0.062398480 0.850044670 0.385352430 0.444256710 0.099290940 0.307630630 0.192408140 0.099591290 0.383569840 0.317657520 0.859798020 0.542860720 0.439158900 0.103009730 0.537651260 0.304943980 0.847003990 0.459115270 0.066599790 0.845760430 0.230004560 0.442221810 0.099237660 0.458621960 0.191979240 0.095517530 0.229224200 0.313689450 0.346209780 0.655446720 0.520021150 0.850033340 0.308268060 0.565031240 0.849419620 0.384655090 0.938912930 0.099633340 0.309514120 0.694721270 0.100601610 0.388146850 0.813089840 0.852611720 0.537609460 0.950536850 0.103715780 0.542764450 0.820666230 0.851409180 0.464436750 0.560367610 0.845735800 0.229241680 0.942509670 0.101158530 0.466380990 0.690563730 0.095921890 0.230433840 0.814948790 0.349450420 0.307954420 0.062554360 0.350187050 0.384653420 0.443488520 0.599503530 0.308156640 0.192428870 0.600529180 0.384208610 0.317802160 0.349738710 0.539659550 0.435427780 0.606149010 0.542722200 0.313570650 0.353978900 0.458862240 0.068805160 0.345353470 0.229627390 0.442108460 0.601980620 0.461607060 0.199982720 0.595600410 0.229713120 0.313910500 0.348910910 0.307799120 0.564799550 0.351335880 0.384790720 0.939523670 0.599341480 0.308674940 0.693472040 0.600278720 0.386788140 0.811937310 0.353700440 0.537137370 0.953206330 0.600579920 0.541362210 0.819183660 0.351225480 0.463093420 0.560793530 0.345903370 0.229276980 0.942685660 0.601340410 0.464942670 0.690574650 0.595744370 0.229996790 0.814685070 0.594600280 0.662110230 0.741576870 0.323444210 0.589752170 0.529819860 0.113018500 0.589677610 0.208763490 0.334665570 0.178055650 0.540365220 0.084409980 0.177471870 0.215962380 0.363309410 0.589584120 0.046696030 0.109850770 0.601906090 0.777956220 0.334709170 0.177765110 0.041047570 0.084903330 0.179867400 0.713960870 0.870822750 0.591633900 0.538128740 0.617762430 0.590988960 0.207956060 0.834421140 0.178570160 0.540841390 0.584850050 0.178047820 0.215904370 0.861993270 0.590206790 0.043722680 0.595021920 0.596963670 0.742662570 0.834718040 0.177738960 0.040889460 0.584594680 0.179193660 0.714361310 0.013005390 0.594300700 0.148998920 0.933582850 0.175294860 0.601039830 0.183372480 0.173930340 0.155819500 0.263174640 0.594109050 0.107023270 0.097124690 0.627299770 0.708823410 0.933665380 0.174128690 0.101053050 0.184362320 0.176051910 0.654135980 0.952685920 0.621496430 0.534914900 0.515138910 0.595514150 0.150361110 0.433620800 0.174723240 0.600673450 0.683828340 0.174425370 0.155782640 0.763173010 0.594199450 0.105617550 0.433719650 0.174251850 0.101178310 0.683898100 0.175687260 0.654304970 0.443403110 0.749497140 0.645990420 0.456218210 0.687466890 0.636272030 0.791664360 0.679842340 0.721833840 0.287580720 0.682304130 0.393832050 0.542379500 0.680305530 0.877362950 0.141894340 0.663749200 0.581109640 0.435378300 0.790565080 0.662688390 0.550166150 0.675879100 0.467196090 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) 0.84937286 0.30792178 0.06239848 0.85004467 0.38535243 0.44425671 0.09929094 0.30763063 0.19240814 0.09959129 0.38356984 0.31765752 0.85979802 0.54286072 0.43915890 0.10300973 0.53765126 0.30494398 0.84700399 0.45911527 0.06659979 0.84576043 0.23000456 0.44222181 0.09923766 0.45862196 0.19197924 0.09551753 0.22922420 0.31368945 0.34620978 0.65544672 0.52002115 0.85003334 0.30826806 0.56503124 0.84941962 0.38465509 0.93891293 0.09963334 0.30951412 0.69472127 0.10060161 0.38814685 0.81308984 0.85261172 0.53760946 0.95053685 0.10371578 0.54276445 0.82066623 0.85140918 0.46443675 0.56036761 0.84573580 0.22924168 0.94250967 0.10115853 0.46638099 0.69056373 0.09592189 0.23043384 0.81494879 0.34945042 0.30795442 0.06255436 0.35018705 0.38465342 0.44348852 0.59950353 0.30815664 0.19242887 0.60052918 0.38420861 0.31780216 0.34973871 0.53965955 0.43542778 0.60614901 0.54272220 0.31357065 0.35397890 0.45886224 0.06880516 0.34535347 0.22962739 0.44210846 0.60198062 0.46160706 0.19998272 0.59560041 0.22971312 0.31391050 0.34891091 0.30779912 0.56479955 0.35133588 0.38479072 0.93952367 0.59934148 0.30867494 0.69347204 0.60027872 0.38678814 0.81193731 0.35370044 0.53713737 0.95320633 0.60057992 0.54136221 0.81918366 0.35122548 0.46309342 0.56079353 0.34590337 0.22927698 0.94268566 0.60134041 0.46494267 0.69057465 0.59574437 0.22999679 0.81468507 0.59460028 0.66211023 0.74157687 0.32344421 0.58975217 0.52981986 0.11301850 0.58967761 0.20876349 0.33466557 0.17805565 0.54036522 0.08440998 0.17747187 0.21596238 0.36330941 0.58958412 0.04669603 0.10985077 0.60190609 0.77795622 0.33470917 0.17776511 0.04104757 0.08490333 0.17986740 0.71396087 0.87082275 0.59163390 0.53812874 0.61776243 0.59098896 0.20795606 0.83442114 0.17857016 0.54084139 0.58485005 0.17804782 0.21590437 0.86199327 0.59020679 0.04372268 0.59502192 0.59696367 0.74266257 0.83471804 0.17773896 0.04088946 0.58459468 0.17919366 0.71436131 0.01300539 0.59430070 0.14899892 0.93358285 0.17529486 0.60103983 0.18337248 0.17393034 0.15581950 0.26317464 0.59410905 0.10702327 0.09712469 0.62729977 0.70882341 0.93366538 0.17412869 0.10105305 0.18436232 0.17605191 0.65413598 0.95268592 0.62149643 0.53491490 0.51513891 0.59551415 0.15036111 0.43362080 0.17472324 0.60067345 0.68382834 0.17442537 0.15578264 0.76317301 0.59419945 0.10561755 0.43371965 0.17425185 0.10117831 0.68389810 0.17568726 0.65430497 0.44340311 0.74949714 0.64599042 0.45621821 0.68746689 0.63627203 0.79166436 0.67984234 0.72183384 0.28758072 0.68230413 0.39383205 0.54237950 0.68030553 0.87736295 0.14189434 0.66374920 0.58110964 0.43537830 0.79056508 0.66268839 0.55016615 0.67587910 0.46719609 position of ions in cartesian coordinates (Angst): 6.50882916 7.79848858 0.67622855 6.51397731 9.75951271 4.81452547 0.76087640 7.79111486 2.08517704 0.76317801 9.71436648 3.44253714 6.58871821 13.74859917 4.75927918 0.78937386 13.61666334 3.30475720 6.49067628 11.62764515 0.72175924 6.48114675 5.82514149 4.79247273 0.76046811 11.61515148 2.08052894 0.73196038 5.80537793 3.39953413 2.65304017 16.59997472 5.63560441 6.51389049 7.80725854 6.12339046 6.50918749 9.74185174 10.17524354 0.76350025 7.83881651 7.52887503 0.77092020 9.83028475 8.81166600 6.53364887 13.61560471 10.30121498 0.79478439 13.74616101 8.89377331 6.52443369 11.76241802 6.07284949 6.48095801 5.80582064 10.21422235 0.77518793 11.81165823 7.48381869 0.73505904 5.83601352 8.83181192 2.67787351 7.79931523 0.67791786 2.68351838 9.74180945 4.80620040 4.59405550 7.80443670 2.08540170 4.60191516 9.73054410 3.44410464 2.68008271 13.66752570 4.71884406 4.64498048 13.74509098 3.39824666 2.71257571 11.62123686 0.74565941 2.64647818 5.81558920 4.79124433 4.61303769 11.69075272 2.16726473 4.56414550 5.81776042 3.40192971 2.67373919 7.79538207 6.12087957 2.69232198 9.74528673 10.18186229 4.59281370 7.81756327 7.51533680 4.59999586 9.79587379 8.79917573 2.71044184 13.60364846 10.33014483 4.60230398 13.71064760 8.87770631 2.69147598 11.72839657 6.07746529 2.65069211 5.80671465 10.21612960 4.60813170 11.77523105 7.48393703 4.56524868 5.82494470 8.82895392 4.55648141 16.76873611 8.03666135 2.47858533 14.93618141 5.74179558 0.86607207 14.93429309 2.26242422 2.56457573 4.50947300 5.85607838 0.64684212 4.49468807 2.34044046 2.78407634 14.93192534 0.50605702 0.84179744 15.24399402 8.43091382 2.56490984 4.50211473 0.44484319 0.65062271 4.55535775 7.73737958 6.67320182 14.98383848 5.83184107 4.73397528 14.96750460 2.25367389 6.39425264 4.52250359 5.86123876 4.48176442 4.50927470 2.33981179 6.60554063 14.94769520 0.47383405 4.55971248 15.11882130 8.04842736 6.39652781 4.50145245 0.44312971 4.47980749 4.53829447 7.74171925 0.09966160 15.05137839 1.61474004 7.15413874 4.43955268 6.51362491 1.40520165 4.40499458 1.68865643 2.01673358 15.04652462 1.15983900 0.74427621 15.88711943 7.68170359 7.15477117 4.41001803 1.09513818 1.41278689 4.45872588 7.08904169 7.30052747 15.74014289 5.79701185 3.94756098 15.08211047 1.62950244 3.32287955 4.42507572 6.50965435 5.24024495 4.41753181 1.68825697 5.84827109 15.04881411 1.14460485 3.32363705 4.41313720 1.09649565 5.24077953 4.44949068 7.09087308 3.39784237 18.98191447 7.00076614 3.49604577 17.41092395 6.89544542 6.06660316 17.21782307 7.82270100 2.20375982 17.28017086 4.26806032 4.15630835 17.22955391 9.50821040 1.08735052 16.81024499 6.29763626 3.33634745 20.02200933 7.18172638 4.21597822 17.11744926 5.06312550 -------------------------------------------------------------------------------------------------------- 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 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2361 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2099957E+04 (-0.1161313E+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 = 24003.58132114 -Hartree energ DENC = -38175.01538710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52749513 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00171651 eigenvalues EBANDS = -539.22237568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.95668988 eV energy without entropy = 2099.95840639 energy(sigma->0) = 2099.95726205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2239115E+04 (-0.2150361E+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 = 24003.58132114 -Hartree energ DENC = -38175.01538710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52749513 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01116195 eigenvalues EBANDS = -2778.35030798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.15836396 eV energy without entropy = -139.16952591 energy(sigma->0) = -139.16208461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3259557E+03 (-0.3223381E+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 = 24003.58132114 -Hartree energ DENC = -38175.01538710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52749513 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01680016 eigenvalues EBANDS = -3104.27805486 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.11407296 eV energy without entropy = -465.09727279 energy(sigma->0) = -465.10847290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1269797E+02 (-0.1264776E+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 = 24003.58132114 -Hartree energ DENC = -38175.01538710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52749513 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01628028 eigenvalues EBANDS = -3116.97654336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.81204157 eV energy without entropy = -477.79576129 energy(sigma->0) = -477.80661481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4795909E+00 (-0.4793219E+00) number of electron 325.9999778 magnetization augmentation part 12.2351896 magnetization Broyden mixing: rms(total) = 0.43037E+01 rms(broyden)= 0.43005E+01 rms(prec ) = 0.44905E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38175.01538710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52749513 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01628318 eigenvalues EBANDS = -3117.45613139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.29163250 eV energy without entropy = -478.27534932 energy(sigma->0) = -478.28620477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3090089E+02 (-0.1448056E+02) number of electron 325.9999826 magnetization augmentation part 9.4136939 magnetization Broyden mixing: rms(total) = 0.27158E+01 rms(broyden)= 0.27136E+01 rms(prec ) = 0.27703E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 0.9088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38580.70546560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.92828105 PAW double counting = 19961.93866388 -19293.08297061 entropy T*S EENTRO = 0.00785922 eigenvalues EBANDS = -2700.94030657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.39074329 eV energy without entropy = -447.39860251 energy(sigma->0) = -447.39336303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.8283022E+00 (-0.2455931E+01) number of electron 325.9999807 magnetization augmentation part 9.1512957 magnetization Broyden mixing: rms(total) = 0.13333E+01 rms(broyden)= 0.13310E+01 rms(prec ) = 0.14005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0141 1.2272 0.8011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38626.90893335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.80500290 PAW double counting = 27038.86961806 -26369.92688508 entropy T*S EENTRO = -0.00620162 eigenvalues EBANDS = -2657.85823739 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.56244112 eV energy without entropy = -446.55623950 energy(sigma->0) = -446.56037391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) :-0.3123767E+00 (-0.6867468E+00) number of electron 325.9999830 magnetization augmentation part 8.9824880 magnetization Broyden mixing: rms(total) = 0.98028E+00 rms(broyden)= 0.97699E+00 rms(prec ) = 0.10539E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0271 1.3247 1.2514 0.5054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38638.53735262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.68048519 PAW double counting = 31155.84080462 -30486.66020773 entropy T*S EENTRO = 0.00505633 eigenvalues EBANDS = -2649.66679893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.87481778 eV energy without entropy = -446.87987411 energy(sigma->0) = -446.87650322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1928945E+01 (-0.2200172E+00) number of electron 325.9999821 magnetization augmentation part 9.2124842 magnetization Broyden mixing: rms(total) = 0.33587E+00 rms(broyden)= 0.33523E+00 rms(prec ) = 0.34935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2059 2.2304 1.0392 1.0392 0.5148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38649.76083466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.84328457 PAW double counting = 33178.49594329 -32509.03729586 entropy T*S EENTRO = -0.05479461 eigenvalues EBANDS = -2637.89537083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.94587275 eV energy without entropy = -444.89107814 energy(sigma->0) = -444.92760788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1345667E+00 (-0.2164112E+00) number of electron 325.9999806 magnetization augmentation part 9.4452346 magnetization Broyden mixing: rms(total) = 0.51516E+00 rms(broyden)= 0.51229E+00 rms(prec ) = 0.58034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 2.3128 0.9990 0.9990 0.5163 0.5163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38678.20305623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46168759 PAW double counting = 35064.66515207 -34395.20510737 entropy T*S EENTRO = -0.03040567 eigenvalues EBANDS = -2612.23190521 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08043945 eV energy without entropy = -445.05003379 energy(sigma->0) = -445.07030423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7692586E-02 (-0.3969757E+00) number of electron 325.9999826 magnetization augmentation part 9.1110113 magnetization Broyden mixing: rms(total) = 0.39481E+00 rms(broyden)= 0.38898E+00 rms(prec ) = 0.44765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 2.2937 1.0964 1.0964 0.7031 0.4505 0.4505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38683.17331685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04015377 PAW double counting = 35340.89265133 -34671.58487829 entropy T*S EENTRO = -0.01761938 eigenvalues EBANDS = -2607.69293280 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07274687 eV energy without entropy = -445.05512749 energy(sigma->0) = -445.06687374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) : 0.5531110E-01 (-0.2489794E+00) number of electron 325.9999810 magnetization augmentation part 9.3336628 magnetization Broyden mixing: rms(total) = 0.35868E+00 rms(broyden)= 0.35481E+00 rms(prec ) = 0.40581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 2.3190 1.6867 0.9620 0.9620 0.9124 0.3964 0.3964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38684.84421208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00795910 PAW double counting = 35186.34120464 -34516.95889679 entropy T*S EENTRO = -0.04539654 eigenvalues EBANDS = -2605.98128944 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.01743576 eV energy without entropy = -444.97203922 energy(sigma->0) = -445.00230358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) : 0.5880720E-01 (-0.9191670E-01) number of electron 325.9999821 magnetization augmentation part 9.1807756 magnetization Broyden mixing: rms(total) = 0.13639E+00 rms(broyden)= 0.13206E+00 rms(prec ) = 0.15099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 2.4054 2.4054 0.9653 0.9653 0.7381 0.7381 0.5044 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38685.70958689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19729188 PAW double counting = 35106.52124446 -34437.10843175 entropy T*S EENTRO = -0.04377556 eigenvalues EBANDS = -2605.27856606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95862857 eV energy without entropy = -444.91485301 energy(sigma->0) = -444.94403672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1394052E-01 (-0.4091805E-02) number of electron 325.9999821 magnetization augmentation part 9.1758716 magnetization Broyden mixing: rms(total) = 0.14542E+00 rms(broyden)= 0.14526E+00 rms(prec ) = 0.16493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 2.4703 2.4703 0.8343 0.8343 0.9370 0.9370 0.6782 0.4604 0.3330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38686.24841573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30140147 PAW double counting = 35007.89478360 -34338.44533268 entropy T*S EENTRO = -0.04318040 eigenvalues EBANDS = -2604.89502071 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97256909 eV energy without entropy = -444.92938869 energy(sigma->0) = -444.95817563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.1406509E-01 (-0.3282839E-02) number of electron 325.9999818 magnetization augmentation part 9.2203388 magnetization Broyden mixing: rms(total) = 0.18098E-01 rms(broyden)= 0.14261E-01 rms(prec ) = 0.17860E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1326 2.8176 2.4406 0.9190 0.9190 0.9599 0.9599 0.7578 0.7578 0.4619 0.3324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38686.66768512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.31693274 PAW double counting = 34962.65248351 -34293.19454708 entropy T*S EENTRO = -0.06008617 eigenvalues EBANDS = -2604.46879723 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95850401 eV energy without entropy = -444.89841784 energy(sigma->0) = -444.93847528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.5852907E-02 (-0.9526184E-03) number of electron 325.9999817 magnetization augmentation part 9.2323298 magnetization Broyden mixing: rms(total) = 0.36909E-01 rms(broyden)= 0.36525E-01 rms(prec ) = 0.42887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1102 2.6870 2.5213 1.1341 1.0624 1.0624 0.8124 0.8124 0.6615 0.6615 0.4653 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38686.76254354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34294490 PAW double counting = 34929.93821643 -34260.47805617 entropy T*S EENTRO = -0.06388210 eigenvalues EBANDS = -2604.40423177 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96435691 eV energy without entropy = -444.90047481 energy(sigma->0) = -444.94306288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.8272300E-03 (-0.1050395E-03) number of electron 325.9999818 magnetization augmentation part 9.2280166 magnetization Broyden mixing: rms(total) = 0.20116E-01 rms(broyden)= 0.20107E-01 rms(prec ) = 0.23943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 2.9811 2.4782 1.8396 0.8795 0.8795 0.9868 0.9868 0.7222 0.7222 0.6939 0.4663 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38686.60362966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34142151 PAW double counting = 34919.62868879 -34250.17117601 entropy T*S EENTRO = -0.06267412 eigenvalues EBANDS = -2604.56101000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96518414 eV energy without entropy = -444.90251002 energy(sigma->0) = -444.94429277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) :-0.2853717E-02 (-0.5122042E-03) number of electron 325.9999819 magnetization augmentation part 9.2155505 magnetization Broyden mixing: rms(total) = 0.25217E-01 rms(broyden)= 0.24866E-01 rms(prec ) = 0.28727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 3.1811 2.2156 2.2156 1.0884 1.0884 0.8279 0.8279 0.3320 0.4630 0.7872 0.7872 0.6955 0.6955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38686.19346400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34795356 PAW double counting = 34906.31972378 -34236.86751615 entropy T*S EENTRO = -0.05822437 eigenvalues EBANDS = -2604.97970602 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96803786 eV energy without entropy = -444.90981349 energy(sigma->0) = -444.94862974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1460381E-02 (-0.7536997E-04) number of electron 325.9999818 magnetization augmentation part 9.2182653 magnetization Broyden mixing: rms(total) = 0.15823E-01 rms(broyden)= 0.15822E-01 rms(prec ) = 0.18120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 3.2075 2.4187 2.4187 1.1753 1.1753 1.0921 0.8615 0.8615 0.7864 0.7864 0.3319 0.4645 0.6773 0.6773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38686.11446186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35696594 PAW double counting = 34911.36011819 -34241.90907398 entropy T*S EENTRO = -0.05914784 eigenvalues EBANDS = -2605.06709404 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96949824 eV energy without entropy = -444.91035040 energy(sigma->0) = -444.94978229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1726831E-02 (-0.1235851E-03) number of electron 325.9999818 magnetization augmentation part 9.2240148 magnetization Broyden mixing: rms(total) = 0.53662E-02 rms(broyden)= 0.50550E-02 rms(prec ) = 0.61577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2496 3.8305 2.7197 2.4791 1.1346 1.1346 1.1322 0.8556 0.8556 0.8348 0.8348 0.8314 0.3319 0.4644 0.6522 0.6522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38685.93694155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35743316 PAW double counting = 34917.15183586 -34247.69932130 entropy T*S EENTRO = -0.06100920 eigenvalues EBANDS = -2605.24641741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97122507 eV energy without entropy = -444.91021587 energy(sigma->0) = -444.95088867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1185498E-02 (-0.3476321E-04) number of electron 325.9999818 magnetization augmentation part 9.2267406 magnetization Broyden mixing: rms(total) = 0.12339E-01 rms(broyden)= 0.12300E-01 rms(prec ) = 0.14089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 4.7067 2.9462 2.3278 2.0225 0.8875 0.8875 1.0157 0.9658 0.9658 0.9744 0.9744 0.3319 0.4643 0.7632 0.6915 0.6915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38685.69928391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35306811 PAW double counting = 34915.31047295 -34245.85721357 entropy T*S EENTRO = -0.06161744 eigenvalues EBANDS = -2605.48103206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97241057 eV energy without entropy = -444.91079313 energy(sigma->0) = -444.95187142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.4586332E-03 (-0.2990497E-04) number of electron 325.9999818 magnetization augmentation part 9.2244262 magnetization Broyden mixing: rms(total) = 0.39916E-02 rms(broyden)= 0.39500E-02 rms(prec ) = 0.45432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 5.9972 2.8656 2.3992 2.1216 0.9320 0.9320 0.9060 0.9060 0.9908 0.9908 0.3319 0.8566 0.8566 0.4644 0.7819 0.6952 0.6952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38685.47784767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35012769 PAW double counting = 34917.01295796 -34247.55946350 entropy T*S EENTRO = -0.06100422 eigenvalues EBANDS = -2605.70083482 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97286920 eV energy without entropy = -444.91186498 energy(sigma->0) = -444.95253446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.1395415E-03 (-0.6445639E-05) number of electron 325.9999818 magnetization augmentation part 9.2231662 magnetization Broyden mixing: rms(total) = 0.86993E-03 rms(broyden)= 0.74046E-03 rms(prec ) = 0.84159E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 6.0945 2.8627 2.3036 2.3036 1.0490 1.0490 0.8829 0.8829 1.0644 1.0644 0.8819 0.8819 0.3319 0.4644 0.8242 0.8242 0.6927 0.6927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38685.43729926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35227312 PAW double counting = 34918.52397941 -34249.07053204 entropy T*S EENTRO = -0.06060886 eigenvalues EBANDS = -2605.74401647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97300874 eV energy without entropy = -444.91239989 energy(sigma->0) = -444.95280579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.7804160E-04 (-0.1176626E-05) number of electron 325.9999818 magnetization augmentation part 9.2230068 magnetization Broyden mixing: rms(total) = 0.37319E-03 rms(broyden)= 0.36510E-03 rms(prec ) = 0.45328E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 6.9675 2.8480 2.5736 2.3012 0.9871 0.9871 1.1930 1.1930 0.8639 0.8639 1.0325 1.0325 0.3319 0.8629 0.8629 0.4644 0.7678 0.6909 0.6909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38685.40177496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35259147 PAW double counting = 34919.02716241 -34249.57358783 entropy T*S EENTRO = -0.06059959 eigenvalues EBANDS = -2605.78007364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97308679 eV energy without entropy = -444.91248720 energy(sigma->0) = -444.95288692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.7937791E-04 (-0.6215279E-06) number of electron 325.9999818 magnetization augmentation part 9.2231633 magnetization Broyden mixing: rms(total) = 0.78258E-03 rms(broyden)= 0.78121E-03 rms(prec ) = 0.89360E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 7.3233 2.9746 2.4203 2.4203 1.7953 1.0267 1.0267 0.8743 0.8743 0.3319 1.0300 1.0300 0.9059 0.9059 0.9646 0.4644 0.8334 0.8334 0.6939 0.6939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38685.34155820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35204001 PAW double counting = 34919.34233069 -34249.88884519 entropy T*S EENTRO = -0.06064544 eigenvalues EBANDS = -2605.83968338 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97316616 eV energy without entropy = -444.91252072 energy(sigma->0) = -444.95295102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3553877E-04 (-0.2052988E-06) number of electron 325.9999818 magnetization augmentation part 9.2230147 magnetization Broyden mixing: rms(total) = 0.29011E-03 rms(broyden)= 0.28783E-03 rms(prec ) = 0.33808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 7.5002 2.9895 2.6516 2.4907 1.6138 1.6138 1.0713 1.0713 0.8782 0.8782 0.9353 0.9353 0.9973 0.9973 0.3319 0.4644 0.8166 0.8166 0.6930 0.6930 0.7579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38685.29808932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35120596 PAW double counting = 34918.51541245 -34249.06218287 entropy T*S EENTRO = -0.06059980 eigenvalues EBANDS = -2605.88214348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97320170 eV energy without entropy = -444.91260190 energy(sigma->0) = -444.95300177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2469113E-04 (-0.6324554E-06) number of electron 325.9999818 magnetization augmentation part 9.2226852 magnetization Broyden mixing: rms(total) = 0.10371E-02 rms(broyden)= 0.10301E-02 rms(prec ) = 0.11745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 7.5073 3.0862 2.5219 2.5219 1.7928 1.7928 1.0365 1.0365 1.0598 1.0598 0.8738 0.8738 0.3319 0.9066 0.9066 0.4644 0.8541 0.8541 0.6916 0.6916 0.8446 0.7884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38685.26079532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35057464 PAW double counting = 34918.20373502 -34248.75053361 entropy T*S EENTRO = -0.06049108 eigenvalues EBANDS = -2605.91891139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97322639 eV energy without entropy = -444.91273531 energy(sigma->0) = -444.95306270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1127135E-04 (-0.1179842E-06) number of electron 325.9999818 magnetization augmentation part 9.2228115 magnetization Broyden mixing: rms(total) = 0.62714E-03 rms(broyden)= 0.62697E-03 rms(prec ) = 0.71459E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 7.6653 3.6223 2.6247 2.6247 2.3489 1.0991 1.0991 1.3227 1.3227 0.8782 0.8782 1.0507 1.0507 0.9464 0.9464 0.3319 0.4644 0.8610 0.8610 0.8609 0.6922 0.6922 0.7779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38685.24498741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35060422 PAW double counting = 34918.17046057 -34248.71710659 entropy T*S EENTRO = -0.06052763 eigenvalues EBANDS = -2605.93487618 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97323767 eV energy without entropy = -444.91271003 energy(sigma->0) = -444.95306179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.9458268E-05 (-0.2436177E-06) number of electron 325.9999818 magnetization augmentation part 9.2228115 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24003.58132114 -Hartree energ DENC = -38685.22503496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35053040 PAW double counting = 34918.19881114 -34248.74536050 entropy T*S EENTRO = -0.06059841 eigenvalues EBANDS = -2605.95479015 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97324712 eV energy without entropy = -444.91264872 energy(sigma->0) = -444.95304765 -------------------------------------------------------------------------------------------------------- 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 -89.8254 2 -89.8407 3 -89.8199 4 -89.8236 5 -89.9414 6 -89.9176 7 -89.7000 8 -90.1706 9 -89.6942 10 -90.1627 11 -90.2383 12 -89.7942 13 -89.8431 14 -89.8253 15 -89.9252 16 -90.0862 17 -90.0902 18 -89.8181 19 -90.1550 20 -89.8635 21 -90.1701 22 -89.8243 23 -89.8481 24 -89.8259 25 -89.8096 26 -90.0004 27 -90.0439 28 -89.7004 29 -90.1725 30 -89.7421 31 -90.1683 32 -89.7954 33 -89.8479 34 -89.8065 35 -89.8856 36 -90.0787 37 -90.2518 38 -89.8392 39 -90.1553 40 -89.8827 41 -90.1675 42 -90.3742 43 -76.5786 44 -76.7599 45 -76.9492 46 -76.9489 47 -76.7368 48 -76.5376 49 -76.9508 50 -76.9565 51 -76.4018 52 -76.8317 53 -76.9440 54 -76.9510 55 -76.7484 56 -76.6794 57 -76.9523 58 -76.9459 59 -39.9573 60 -40.2606 61 -40.2872 62 -39.8590 63 -39.9712 64 -40.2843 65 -40.2605 66 -40.1111 67 -39.9761 68 -40.2696 69 -40.2853 70 -39.8554 71 -40.2858 72 -40.2537 73 -36.8979 74 -68.7724 75 -80.5912 76 -79.7406 77 -80.5661 78 -80.1849 79 -77.5904 80 -80.0083 E-fermi : -0.8373 XC(G=0): -5.5270 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0375 2.00000 2 -24.6859 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-.136E-11 0.000E+00 0.916E+02 -.730E+02 -.379E+02 -.193E-02 -.325E-01 0.105E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50883 7.79849 0.67623 0.003949 0.001451 0.019079 6.51398 9.75951 4.81453 -0.002117 -0.000379 0.006847 0.76088 7.79111 2.08518 0.005023 -0.000433 -0.011360 0.76318 9.71437 3.44254 -0.003038 0.013110 -0.006751 6.58872 13.74860 4.75928 0.034518 -0.123762 -0.216741 0.78937 13.61666 3.30476 -0.013867 -0.017004 0.109580 6.49068 11.62765 0.72176 0.005945 0.025455 0.003313 6.48115 5.82514 4.79247 0.001984 -0.000521 -0.008136 0.76047 11.61515 2.08053 0.008039 0.010714 -0.005293 0.73196 5.80538 3.39953 -0.001472 -0.002921 0.006196 2.65304 16.59997 5.63560 -0.594557 1.154793 0.223815 6.51389 7.80726 6.12339 -0.000411 -0.006506 0.014713 6.50919 9.74185 10.17524 -0.011846 0.002534 0.006682 0.76350 7.83882 7.52888 0.002389 0.005362 -0.018403 0.77092 9.83028 8.81167 0.005030 -0.002952 0.002018 6.53365 13.61560 10.30121 -0.030594 -0.051528 -0.034056 0.79478 13.74616 8.89377 -0.059961 -1.307579 0.529966 6.52443 11.76242 6.07285 -0.009785 -0.007556 -0.010016 6.48096 5.80582 10.21422 0.004556 -0.001810 -0.007761 0.77519 11.81166 7.48382 -0.015099 0.001529 -0.010941 0.73506 5.83601 8.83181 0.001323 -0.004594 0.008805 2.67787 7.79932 0.67792 0.002957 0.003086 0.017964 2.68352 9.74181 4.80620 -0.001639 0.010980 -0.019413 4.59406 7.80444 2.08540 0.000248 0.008036 -0.017626 4.60192 9.73054 3.44410 0.002230 0.008602 0.007963 2.68008 13.66753 4.71884 -0.003011 -0.171025 -0.320023 4.64498 13.74509 3.39825 0.074181 -0.250559 0.010937 2.71258 11.62124 0.74566 -0.000354 0.028204 0.010695 2.64648 5.81559 4.79124 0.001824 -0.003134 -0.014213 4.61304 11.69075 2.16726 -0.014223 -0.029883 0.005832 4.56415 5.81776 3.40193 0.007059 -0.004344 0.012027 2.67374 7.79538 6.12088 0.000955 0.008055 0.019601 2.69232 9.74529 10.18186 0.005811 0.006071 0.006932 4.59281 7.81756 7.51534 0.004638 0.000472 -0.015453 4.60000 9.79587 8.79918 -0.005286 0.008255 0.018185 2.71044 13.60365 10.33014 -0.023770 -0.034396 -0.045721 4.60230 13.71065 8.87771 0.033745 -0.047303 0.096412 2.69148 11.72840 6.07747 0.027811 -0.000360 0.023959 2.65069 5.80671 10.21613 0.004719 -0.001776 -0.009647 4.60813 11.77523 7.48394 0.003220 0.003902 0.009540 4.56525 5.82494 8.82895 -0.001178 -0.001307 0.006758 4.55648 16.76874 8.03666 0.408644 -0.290706 0.419023 2.47859 14.93618 5.74180 0.893540 0.592867 -0.363386 0.86607 14.93429 2.26242 0.021422 -0.009105 0.007571 2.56458 4.50947 5.85608 0.000844 -0.000243 0.001230 0.64684 4.49469 2.34044 -0.000512 -0.003164 -0.002991 2.78408 14.93193 0.50606 0.029060 0.006837 -0.009691 0.84180 15.24399 8.43091 0.053531 1.691346 -0.565573 2.56491 4.50211 0.44484 -0.001101 -0.002396 0.002039 0.65062 4.55536 7.73738 -0.002182 0.002019 -0.005630 6.67320 14.98384 5.83184 -0.064546 0.091164 0.145386 4.73398 14.96750 2.25367 -0.062404 0.122924 0.151408 6.39425 4.52250 5.86124 0.000762 -0.002636 -0.000407 4.48176 4.50927 2.33981 0.000720 -0.000808 -0.001223 6.60554 14.94770 0.47383 0.009697 -0.000203 -0.022177 4.55971 15.11882 8.04843 -0.044332 -0.028300 -0.044485 6.39653 4.50145 0.44313 -0.000436 -0.000411 0.002625 4.47981 4.53829 7.74172 -0.001149 -0.002687 -0.004235 0.09966 15.05138 1.61474 -0.003217 -0.008053 0.013945 7.15414 4.43955 6.51362 0.001565 0.001325 -0.000397 1.40520 4.40499 1.68866 0.002920 -0.000493 -0.000335 2.01673 15.04652 1.15984 -0.017216 -0.007375 0.003918 0.74428 15.88712 7.68170 0.140349 -0.266618 0.034933 7.15477 4.41002 1.09514 0.002656 -0.001757 -0.001319 1.41279 4.45873 7.08904 0.001773 -0.001134 0.001349 7.30053 15.74014 5.79701 0.010196 0.031300 -0.134851 3.94756 15.08211 1.62950 -0.028018 -0.014984 -0.014655 3.32288 4.42508 6.50965 0.004717 0.000292 -0.000913 5.24024 4.41753 1.68826 0.001455 0.000047 -0.000865 5.84827 15.04881 1.14460 0.008128 0.004289 -0.014562 3.32364 4.41314 1.09650 0.000222 0.001364 -0.000095 5.24078 4.44949 7.09087 0.002674 -0.003070 -0.000033 3.39784 18.98191 7.00077 -0.176126 2.036149 0.370222 3.49605 17.41092 6.89545 -0.646903 0.374263 1.359612 6.06660 17.21782 7.82270 0.100927 0.093180 -0.104667 2.20376 17.28017 4.26806 -1.439123 -0.187986 -1.074410 4.15631 17.22955 9.50821 -0.110586 0.069781 0.090742 1.08735 16.81024 6.29764 -0.279425 -0.040123 0.323769 3.33635 20.02201 7.18173 0.132990 -2.116794 -0.370141 4.21598 17.11745 5.06313 1.598536 -1.359084 -0.596992 ----------------------------------------------------------------------------------- total drift: 0.061745 -0.002128 0.084770 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.9732471236 eV energy without entropy= -444.9126487159 energy(sigma->0) = -444.95304765 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.172 1.799 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 0.148 1.771 11 0.604 0.922 0.487 2.013 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 1.776 17 0.707 0.928 0.209 1.844 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 1.695 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 0.706 0.926 0.171 1.804 27 0.710 0.911 0.151 1.772 28 0.726 0.939 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 0.902 0.170 1.779 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 0.632 0.965 0.493 2.090 43 1.245 2.948 0.006 4.200 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.233 2.991 0.008 4.232 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.241 2.952 0.009 4.203 52 1.246 2.941 0.009 4.196 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 1.237 2.971 0.005 4.212 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.135 0.006 0.000 0.142 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 0.135 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 0.115 0.005 0.000 0.121 74 1.024 2.059 0.008 3.091 75 1.474 3.752 0.006 5.232 76 1.474 3.763 0.006 5.244 77 1.475 3.748 0.006 5.229 78 1.470 3.752 0.004 5.226 79 1.473 3.711 0.005 5.188 80 1.488 3.688 0.005 5.180 -------------------------------------------------- tot 61.80 110.42 5.08 177.31 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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): 814.942 User time (sec): 812.999 System time (sec): 1.944 Elapsed time (sec): 815.149 Maximum memory used (kb): 1576944. Average memory used (kb): N/A Minor page faults: 180011 Major page faults: 0 Voluntary context switches: 10243