vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 09:26:50 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 0.850 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 2.36 3 0.100 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 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.304- 44 1.68 9 2.34 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 2.34 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 0.346 0.655 0.520- 76 1.61 43 1.70 80 1.71 74 1.72 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 0.389 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 2.41 17 0.105 0.543 0.820- 48 1.59 20 2.39 16 2.39 36 2.40 18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.102 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.39 21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.062- 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 0.349 0.540 0.436- 43 1.63 6 2.36 38 2.37 27 2.37 27 0.606 0.544 0.314- 52 1.68 26 2.37 5 2.38 30 2.40 28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38 30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 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 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.600 0.309 0.694- 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 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.39 16 2.41 38 0.352 0.463 0.560- 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 0.602 0.465 0.690- 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 0.663 0.741- 75 1.59 77 1.60 56 1.66 74 1.68 43 0.318 0.589 0.531- 26 1.63 11 1.70 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.02 36 1.67 48 0.109 0.603 0.781- 63 1.01 17 1.59 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 0.875 0.591 0.541- 66 0.99 5 1.64 52 0.618 0.591 0.208- 67 1.01 27 1.68 53 0.835 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 0.596 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 0.148- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.109 0.627 0.706- 48 1.01 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.955 0.622 0.537- 51 0.99 67 0.516 0.596 0.150- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.175 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 0.442 0.752 0.647- 79 0.98 74 0.454 0.688 0.636- 42 1.68 11 1.72 75 0.790 0.681 0.722- 42 1.59 76 0.273 0.683 0.396- 11 1.61 77 0.540 0.680 0.878- 42 1.60 78 0.141 0.663 0.587- 11 1.74 79 0.437 0.790 0.662- 73 0.98 80 0.547 0.658 0.453- 11 1.71 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849595660 0.308103750 0.062249630 0.850316060 0.385400430 0.444201320 0.099530040 0.307762610 0.192302060 0.099812970 0.383667390 0.317597350 0.860688090 0.543227270 0.439916220 0.102980650 0.537741390 0.304367050 0.846705220 0.459290540 0.066796110 0.845996020 0.230168590 0.442262690 0.099268410 0.458695940 0.191839960 0.095713050 0.229365990 0.313590430 0.345672370 0.655480580 0.519945310 0.850378120 0.308404900 0.565140150 0.849443050 0.384889000 0.938918390 0.099911770 0.309818360 0.694945570 0.100848130 0.388547370 0.813239750 0.852986930 0.537772260 0.950812290 0.104549270 0.543063200 0.820383600 0.851625030 0.464518500 0.560002690 0.845977260 0.229404380 0.942474140 0.101519100 0.466727380 0.690217130 0.096177150 0.230660100 0.814920020 0.349723310 0.308145970 0.062423120 0.350437070 0.384639580 0.443368590 0.599757510 0.308384820 0.192353270 0.600829320 0.384415230 0.317821690 0.348843990 0.539902950 0.436002730 0.606306040 0.543545890 0.314342960 0.354734270 0.459014910 0.069266890 0.345503360 0.229753590 0.442149280 0.602347620 0.462126090 0.201057240 0.595798250 0.229948240 0.313885630 0.349074420 0.307885170 0.564867000 0.351734050 0.385044850 0.939588170 0.599571840 0.308858030 0.693514210 0.600485190 0.387025920 0.811833020 0.354613830 0.537243060 0.953741550 0.601090700 0.541775610 0.818314940 0.351536790 0.463074030 0.560370310 0.346198250 0.229443620 0.942668310 0.601600710 0.465136900 0.690311150 0.596000880 0.230155190 0.814605480 0.592583710 0.662805520 0.741346470 0.318058890 0.589119170 0.531162590 0.113203820 0.589678800 0.208204410 0.334866970 0.178116090 0.540185860 0.084591750 0.177599780 0.215946320 0.363693730 0.589702160 0.046758870 0.109413450 0.603498730 0.781060780 0.334938690 0.177952810 0.041039630 0.085131410 0.180153350 0.713810710 0.874898370 0.591008880 0.541112310 0.618270380 0.591313320 0.207743480 0.834588490 0.178681100 0.540694360 0.585069430 0.178287540 0.215910810 0.861992600 0.590347970 0.043587940 0.595618640 0.597261180 0.742757330 0.834913230 0.177918950 0.040858510 0.584790670 0.179376140 0.714262180 0.013186530 0.594477450 0.148498150 0.933731790 0.175404820 0.600895640 0.183555010 0.174051870 0.155811390 0.263469010 0.594250320 0.107151390 0.108771510 0.627369060 0.706360680 0.933878340 0.174267560 0.100988900 0.184610690 0.176268040 0.654031580 0.954520150 0.621594310 0.537130950 0.515522390 0.595906350 0.150274570 0.433798460 0.174776440 0.600500030 0.684059940 0.174633980 0.155817340 0.763311830 0.594370910 0.105759450 0.433946070 0.174431780 0.101164490 0.684093230 0.175837590 0.654222940 0.441553650 0.752440320 0.646616120 0.454418720 0.687856130 0.636344920 0.789533370 0.680926350 0.721952790 0.273171220 0.682725340 0.395590920 0.539675190 0.680195730 0.877862810 0.141067390 0.662803650 0.587380930 0.436888280 0.790349910 0.662160500 0.546773940 0.658445330 0.452684880 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) 0.84959566 0.30810375 0.06224963 0.85031606 0.38540043 0.44420132 0.09953004 0.30776261 0.19230206 0.09981297 0.38366739 0.31759735 0.86068809 0.54322727 0.43991622 0.10298065 0.53774139 0.30436705 0.84670522 0.45929054 0.06679611 0.84599602 0.23016859 0.44226269 0.09926841 0.45869594 0.19183996 0.09571305 0.22936599 0.31359043 0.34567237 0.65548058 0.51994531 0.85037812 0.30840490 0.56514015 0.84944305 0.38488900 0.93891839 0.09991177 0.30981836 0.69494557 0.10084813 0.38854737 0.81323975 0.85298693 0.53777226 0.95081229 0.10454927 0.54306320 0.82038360 0.85162503 0.46451850 0.56000269 0.84597726 0.22940438 0.94247414 0.10151910 0.46672738 0.69021713 0.09617715 0.23066010 0.81492002 0.34972331 0.30814597 0.06242312 0.35043707 0.38463958 0.44336859 0.59975751 0.30838482 0.19235327 0.60082932 0.38441523 0.31782169 0.34884399 0.53990295 0.43600273 0.60630604 0.54354589 0.31434296 0.35473427 0.45901491 0.06926689 0.34550336 0.22975359 0.44214928 0.60234762 0.46212609 0.20105724 0.59579825 0.22994824 0.31388563 0.34907442 0.30788517 0.56486700 0.35173405 0.38504485 0.93958817 0.59957184 0.30885803 0.69351421 0.60048519 0.38702592 0.81183302 0.35461383 0.53724306 0.95374155 0.60109070 0.54177561 0.81831494 0.35153679 0.46307403 0.56037031 0.34619825 0.22944362 0.94266831 0.60160071 0.46513690 0.69031115 0.59600088 0.23015519 0.81460548 0.59258371 0.66280552 0.74134647 0.31805889 0.58911917 0.53116259 0.11320382 0.58967880 0.20820441 0.33486697 0.17811609 0.54018586 0.08459175 0.17759978 0.21594632 0.36369373 0.58970216 0.04675887 0.10941345 0.60349873 0.78106078 0.33493869 0.17795281 0.04103963 0.08513141 0.18015335 0.71381071 0.87489837 0.59100888 0.54111231 0.61827038 0.59131332 0.20774348 0.83458849 0.17868110 0.54069436 0.58506943 0.17828754 0.21591081 0.86199260 0.59034797 0.04358794 0.59561864 0.59726118 0.74275733 0.83491323 0.17791895 0.04085851 0.58479067 0.17937614 0.71426218 0.01318653 0.59447745 0.14849815 0.93373179 0.17540482 0.60089564 0.18355501 0.17405187 0.15581139 0.26346901 0.59425032 0.10715139 0.10877151 0.62736906 0.70636068 0.93387834 0.17426756 0.10098890 0.18461069 0.17626804 0.65403158 0.95452015 0.62159431 0.53713095 0.51552239 0.59590635 0.15027457 0.43379846 0.17477644 0.60050003 0.68405994 0.17463398 0.15581734 0.76331183 0.59437091 0.10575945 0.43394607 0.17443178 0.10116449 0.68409323 0.17583759 0.65422294 0.44155365 0.75244032 0.64661612 0.45441872 0.68785613 0.63634492 0.78953337 0.68092635 0.72195279 0.27317122 0.68272534 0.39559092 0.53967519 0.68019573 0.87786281 0.14106739 0.66280365 0.58738093 0.43688828 0.79034991 0.66216050 0.54677394 0.65844533 0.45268488 position of ions in cartesian coordinates (Angst): 6.51053650 7.80309719 0.67461543 6.51605700 9.76072837 4.81392520 0.76270865 7.79445741 2.08402742 0.76487677 9.71683705 3.44188506 6.59553890 13.75788249 4.76748645 0.78915102 13.61894599 3.29850486 6.48838677 11.63208407 0.72388681 6.48295210 5.82929574 4.79291576 0.76070375 11.61702512 2.07901952 0.73345867 5.80896894 3.39846102 2.64892194 16.60083227 5.63478251 6.51653257 7.81072418 6.12457074 6.50936704 9.74777579 10.17530271 0.76563388 7.84652175 7.53130583 0.77280931 9.84042840 8.81329061 6.53652414 13.61972781 10.30420000 0.80117151 13.75372722 8.89071037 6.52608777 11.76448843 6.06889475 6.48280834 5.80994121 10.21383730 0.77795102 11.82043097 7.48006249 0.73701512 5.84174382 8.83150014 2.67996470 7.80416647 0.67649558 2.68543431 9.74145893 4.80490069 4.59600177 7.81021563 2.08458240 4.60421516 9.73577700 3.44431629 2.67322638 13.67369009 4.72507495 4.64618382 13.76595192 3.40661639 2.71836418 11.62510341 0.75066330 2.64762680 5.81878537 4.79168671 4.61585005 11.70389778 2.17890958 4.56566157 5.82371512 3.40166018 2.67499219 7.79756139 6.12161054 2.69537320 9.75172288 10.18256129 4.59457897 7.82220024 7.51579381 4.60157806 9.80189586 8.79804551 2.71744124 13.60632519 10.33594515 4.60621814 13.72111745 8.86829177 2.69386158 11.72790550 6.07287875 2.65295181 5.81093501 10.21594157 4.61012640 11.78015016 7.48108141 4.56721434 5.82895637 8.82809138 4.54102823 16.78634516 8.03416445 2.43731708 14.92014992 5.75634709 0.86749219 14.93432322 2.25636532 2.56611908 4.51100372 5.85413461 0.64823504 4.49792755 2.34026642 2.78702142 14.93491484 0.50673803 0.83844621 15.28432954 8.46455875 2.56666868 4.50686846 0.44475714 0.65237051 4.56259977 7.73575226 6.70443370 14.96800910 5.86417479 4.73786775 14.97571940 2.25137011 6.39553506 4.52531327 5.85964536 4.48344555 4.51534590 2.33988158 6.60553549 14.95127076 0.47237384 4.56428520 15.12635610 8.04945430 6.39802357 4.50601091 0.44279430 4.48130938 4.54291600 7.74064495 0.10104970 15.05585479 1.60931306 7.15528008 4.44233755 6.51206228 1.40660040 4.40807247 1.68856854 2.01898937 15.05010245 1.16122747 0.83352696 15.88887429 7.65501434 7.15640311 4.41353508 1.09444297 1.41469018 4.46419963 7.08791028 7.31458336 15.74262181 5.82102776 3.95049963 15.09204340 1.62856459 3.32424098 4.42642307 6.50777496 5.24201973 4.42281510 1.68863303 5.84933488 15.05315654 1.14614266 3.32537213 4.41769415 1.09634588 5.24227483 4.45329797 7.08998410 3.38366978 19.05645403 7.00754701 3.48225609 17.42078192 6.89623535 6.05027317 17.24527693 7.82399009 2.09333838 17.29083851 4.28712165 4.13558495 17.22677310 9.51362752 1.08101352 16.78629780 6.36559986 3.34791858 20.01655989 7.17600550 4.18998338 16.67591812 4.90586374 -------------------------------------------------------------------------------------------------------- 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 4215 (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) : 0.2099615E+04 (-0.1161291E+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 = 24271.57274882 -Hartree energ DENC = -38443.09840473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46554635 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00544082 eigenvalues EBANDS = -539.41814626 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.61453788 eV energy without entropy = 2099.60909706 energy(sigma->0) = 2099.61272427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2241485E+04 (-0.2151840E+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 = 24271.57274882 -Hartree energ DENC = -38443.09840473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46554635 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01992832 eigenvalues EBANDS = -2780.91757482 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.87040319 eV energy without entropy = -141.89033151 energy(sigma->0) = -141.87704596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3242596E+03 (-0.3208456E+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 = 24271.57274882 -Hartree energ DENC = -38443.09840473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46554635 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01498652 eigenvalues EBANDS = -3105.14223101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.12997422 eV energy without entropy = -466.11498770 energy(sigma->0) = -466.12497871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1284782E+02 (-0.1279944E+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 = 24271.57274882 -Hartree energ DENC = -38443.09840473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46554635 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01522897 eigenvalues EBANDS = -3117.98981098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.97779663 eV energy without entropy = -478.96256766 energy(sigma->0) = -478.97272031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4490538E+00 (-0.4488204E+00) number of electron 325.9999956 magnetization augmentation part 12.2115706 magnetization Broyden mixing: rms(total) = 0.42841E+01 rms(broyden)= 0.42808E+01 rms(prec ) = 0.44678E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38443.09840473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46554635 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01523460 eigenvalues EBANDS = -3118.43885912 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.42685040 eV energy without entropy = -479.41161580 energy(sigma->0) = -479.42177220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3214390E+02 (-0.1433738E+02) number of electron 325.9999977 magnetization augmentation part 9.4423400 magnetization Broyden mixing: rms(total) = 0.27071E+01 rms(broyden)= 0.27051E+01 rms(prec ) = 0.27660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9119 0.9119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38848.46812731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.71478459 PAW double counting = 19932.82341752 -19263.87458721 entropy T*S EENTRO = 0.00735907 eigenvalues EBANDS = -2700.94042443 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.28295474 eV energy without entropy = -447.29031382 energy(sigma->0) = -447.28540777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1280340E+01 (-0.6586454E+01) number of electron 325.9999981 magnetization augmentation part 9.1248276 magnetization Broyden mixing: rms(total) = 0.13556E+01 rms(broyden)= 0.13538E+01 rms(prec ) = 0.14227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 1.2118 0.7949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38901.82224636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.72742506 PAW double counting = 26957.02005387 -26288.09807594 entropy T*S EENTRO = -0.00935590 eigenvalues EBANDS = -2652.83571843 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.56329468 eV energy without entropy = -448.55393878 energy(sigma->0) = -448.56017605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2080135E+01 (-0.7620407E+00) number of electron 325.9999979 magnetization augmentation part 9.0161019 magnetization Broyden mixing: rms(total) = 0.99329E+00 rms(broyden)= 0.99076E+00 rms(prec ) = 0.10728E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0243 1.3019 1.2724 0.4987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38911.68592617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.38279065 PAW double counting = 30978.01154537 -30308.72724126 entropy T*S EENTRO = 0.02146560 eigenvalues EBANDS = -2643.94041716 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.48315994 eV energy without entropy = -446.50462554 energy(sigma->0) = -446.49031514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.2741329E+00 (-0.2070359E+01) number of electron 325.9999979 magnetization augmentation part 9.4293146 magnetization Broyden mixing: rms(total) = 0.55440E+00 rms(broyden)= 0.55016E+00 rms(prec ) = 0.63874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 2.2483 0.9694 0.9694 0.4159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38927.52886375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.65260718 PAW double counting = 33044.82041895 -32375.33858724 entropy T*S EENTRO = -0.00843496 eigenvalues EBANDS = -2629.80905606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.75729287 eV energy without entropy = -446.74885790 energy(sigma->0) = -446.75448121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9425166E+00 (-0.9387376E-01) number of electron 325.9999977 magnetization augmentation part 9.2076137 magnetization Broyden mixing: rms(total) = 0.29471E+00 rms(broyden)= 0.29183E+00 rms(prec ) = 0.32458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1309 2.3017 1.0649 1.0649 0.8371 0.3860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38958.86858717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78301378 PAW double counting = 35197.03302694 -34527.81303379 entropy T*S EENTRO = -0.04495671 eigenvalues EBANDS = -2600.35886232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81477625 eV energy without entropy = -445.76981954 energy(sigma->0) = -445.79979068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2342721E-01 (-0.1467934E+00) number of electron 325.9999980 magnetization augmentation part 9.3045993 magnetization Broyden mixing: rms(total) = 0.28370E+00 rms(broyden)= 0.28155E+00 rms(prec ) = 0.33170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 2.2635 1.4899 0.9552 0.9552 0.5111 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38962.96620585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18284709 PAW double counting = 35238.03628141 -34568.77377501 entropy T*S EENTRO = -0.03996161 eigenvalues EBANDS = -2596.73201252 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.83820346 eV energy without entropy = -445.79824185 energy(sigma->0) = -445.82488293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1305903E-01 (-0.1280222E+00) number of electron 325.9999978 magnetization augmentation part 9.1449869 magnetization Broyden mixing: rms(total) = 0.27392E+00 rms(broyden)= 0.27150E+00 rms(prec ) = 0.30734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 2.2926 2.2926 0.9331 0.9331 0.9298 0.4968 0.3314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38961.60776483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30109043 PAW double counting = 35152.87971767 -34483.57469088 entropy T*S EENTRO = -0.04790031 eigenvalues EBANDS = -2598.23021954 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82514444 eV energy without entropy = -445.77724413 energy(sigma->0) = -445.80917767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.2700335E-01 (-0.1303382E+00) number of electron 325.9999979 magnetization augmentation part 9.3201871 magnetization Broyden mixing: rms(total) = 0.32745E+00 rms(broyden)= 0.32524E+00 rms(prec ) = 0.37755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1261 2.4161 2.4161 0.9274 0.9274 0.7848 0.7848 0.4439 0.3084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38960.25925700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13458379 PAW double counting = 34870.84174786 -34201.40907501 entropy T*S EENTRO = -0.03476102 eigenvalues EBANDS = -2599.58000944 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.85214778 eV energy without entropy = -445.81738677 energy(sigma->0) = -445.84056078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.7101186E-01 (-0.3757011E-01) number of electron 325.9999978 magnetization augmentation part 9.2305167 magnetization Broyden mixing: rms(total) = 0.32054E-01 rms(broyden)= 0.25817E-01 rms(prec ) = 0.31483E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 2.5457 2.5457 1.0801 0.9491 0.9491 0.7383 0.7383 0.4311 0.3039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38959.44569595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21417497 PAW double counting = 34831.03155165 -34161.59608789 entropy T*S EENTRO = -0.06902243 eigenvalues EBANDS = -2600.37067930 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78113592 eV energy without entropy = -445.71211349 energy(sigma->0) = -445.75812845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1212141E-01 (-0.2973935E-02) number of electron 325.9999978 magnetization augmentation part 9.2116023 magnetization Broyden mixing: rms(total) = 0.89892E-01 rms(broyden)= 0.89276E-01 rms(prec ) = 0.10252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 2.6025 2.6025 1.2510 0.9081 0.9081 0.7300 0.7300 0.5609 0.4636 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38959.13749806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24305932 PAW double counting = 34797.24138357 -34127.78913693 entropy T*S EENTRO = -0.06968070 eigenvalues EBANDS = -2600.73600755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79325733 eV energy without entropy = -445.72357663 energy(sigma->0) = -445.77003043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.2863457E-02 (-0.6348501E-03) number of electron 325.9999978 magnetization augmentation part 9.2251605 magnetization Broyden mixing: rms(total) = 0.39581E-01 rms(broyden)= 0.39533E-01 rms(prec ) = 0.45411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1118 2.8244 2.4041 1.4675 0.9852 0.9852 0.9228 0.6611 0.6611 0.5815 0.4311 0.3058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38959.21215697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26512892 PAW double counting = 34774.61297275 -34105.15503081 entropy T*S EENTRO = -0.07182759 eigenvalues EBANDS = -2600.68410318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79039387 eV energy without entropy = -445.71856628 energy(sigma->0) = -445.76645134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1394685E-02 (-0.1711192E-03) number of electron 325.9999978 magnetization augmentation part 9.2274607 magnetization Broyden mixing: rms(total) = 0.24529E-01 rms(broyden)= 0.24492E-01 rms(prec ) = 0.28671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 2.9071 2.2759 2.2759 0.9483 0.9483 0.8012 0.8012 0.8172 0.6224 0.6224 0.4413 0.3064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38959.29662942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29330016 PAW double counting = 34769.84923350 -34100.39176082 entropy T*S EENTRO = -0.07227691 eigenvalues EBANDS = -2600.62827810 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79178856 eV energy without entropy = -445.71951165 energy(sigma->0) = -445.76769625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2965369E-02 (-0.3550722E-03) number of electron 325.9999978 magnetization augmentation part 9.2403661 magnetization Broyden mixing: rms(total) = 0.27931E-01 rms(broyden)= 0.27604E-01 rms(prec ) = 0.32500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1803 3.2033 2.3455 2.3455 0.9127 0.9127 1.0618 0.8405 0.8405 0.9009 0.6161 0.6161 0.4413 0.3064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38959.30029795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30857702 PAW double counting = 34767.34831879 -34097.89617254 entropy T*S EENTRO = -0.07357469 eigenvalues EBANDS = -2600.63622758 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79475393 eV energy without entropy = -445.72117924 energy(sigma->0) = -445.77022903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1565011E-02 (-0.1115058E-03) number of electron 325.9999978 magnetization augmentation part 9.2350343 magnetization Broyden mixing: rms(total) = 0.69013E-02 rms(broyden)= 0.68349E-02 rms(prec ) = 0.85609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2043 3.2837 2.4636 2.4636 1.1654 1.1654 0.9617 0.9617 0.8019 0.8019 0.7602 0.6419 0.6419 0.4417 0.3064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38958.80454031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30169052 PAW double counting = 34753.49907015 -34084.04578236 entropy T*S EENTRO = -0.07343051 eigenvalues EBANDS = -2601.12794945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79631894 eV energy without entropy = -445.72288843 energy(sigma->0) = -445.77184210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.2060171E-02 (-0.7895399E-04) number of electron 325.9999978 magnetization augmentation part 9.2354164 magnetization Broyden mixing: rms(total) = 0.36456E-02 rms(broyden)= 0.35720E-02 rms(prec ) = 0.41866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 3.9827 2.3699 2.3699 1.8081 0.9454 0.9454 1.0094 1.0094 0.8209 0.8209 0.7281 0.6390 0.6390 0.4414 0.3064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38958.32353114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29044850 PAW double counting = 34754.06246448 -34084.60915651 entropy T*S EENTRO = -0.07294563 eigenvalues EBANDS = -2601.60028182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79837911 eV energy without entropy = -445.72543348 energy(sigma->0) = -445.77406390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1020024E-02 (-0.2018169E-04) number of electron 325.9999978 magnetization augmentation part 9.2330199 magnetization Broyden mixing: rms(total) = 0.70019E-02 rms(broyden)= 0.69716E-02 rms(prec ) = 0.79959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 4.3945 2.4466 2.4466 2.4315 1.0903 1.0903 1.0743 1.0743 0.8131 0.8131 0.6530 0.6530 0.7158 0.7158 0.4416 0.3064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38958.25706393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29892041 PAW double counting = 34755.83974449 -34086.38734488 entropy T*S EENTRO = -0.07282894 eigenvalues EBANDS = -2601.67544930 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79939913 eV energy without entropy = -445.72657019 energy(sigma->0) = -445.77512282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.5886040E-03 (-0.1586867E-04) number of electron 325.9999978 magnetization augmentation part 9.2332690 magnetization Broyden mixing: rms(total) = 0.25330E-02 rms(broyden)= 0.25233E-02 rms(prec ) = 0.29549E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 5.4166 3.1330 2.3229 2.1175 0.9851 0.9851 0.8648 0.8648 0.9874 0.9874 0.9714 0.9714 0.3064 0.4415 0.6487 0.6487 0.6578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38958.15803100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29918301 PAW double counting = 34763.54080977 -34094.08713531 entropy T*S EENTRO = -0.07284253 eigenvalues EBANDS = -2601.77659470 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79998774 eV energy without entropy = -445.72714521 energy(sigma->0) = -445.77570689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.2913665E-03 (-0.7711113E-05) number of electron 325.9999978 magnetization augmentation part 9.2351397 magnetization Broyden mixing: rms(total) = 0.46787E-02 rms(broyden)= 0.46447E-02 rms(prec ) = 0.53271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 5.9884 2.9584 2.2426 2.2426 1.1169 1.1169 1.1284 1.1284 1.0417 1.0417 0.8102 0.8102 0.3064 0.4415 0.6524 0.6524 0.7498 0.6989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38958.09309243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29735628 PAW double counting = 34765.52797859 -34096.07508324 entropy T*S EENTRO = -0.07303437 eigenvalues EBANDS = -2601.83902696 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80027910 eV energy without entropy = -445.72724473 energy(sigma->0) = -445.77593431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1146312E-03 (-0.3498381E-05) number of electron 325.9999978 magnetization augmentation part 9.2347651 magnetization Broyden mixing: rms(total) = 0.25092E-02 rms(broyden)= 0.25081E-02 rms(prec ) = 0.28639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 6.3945 3.1803 2.3534 1.7575 1.7575 1.0097 1.0097 1.0674 1.0674 0.9364 0.9364 0.8269 0.8269 0.3064 0.4415 0.6505 0.6505 0.7627 0.7038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38958.02720942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29579659 PAW double counting = 34762.89219814 -34093.43908793 entropy T*S EENTRO = -0.07311677 eigenvalues EBANDS = -2601.90359738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80039373 eV energy without entropy = -445.72727697 energy(sigma->0) = -445.77602148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.8986093E-04 (-0.1413905E-05) number of electron 325.9999978 magnetization augmentation part 9.2341773 magnetization Broyden mixing: rms(total) = 0.54062E-03 rms(broyden)= 0.50927E-03 rms(prec ) = 0.57721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 6.7917 3.0809 2.2661 2.2661 1.9887 1.1041 1.1041 1.0291 1.0291 1.0982 1.0982 0.3064 0.8175 0.8175 0.4415 0.8093 0.8093 0.6486 0.6486 0.6762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38958.01060845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29612864 PAW double counting = 34764.70685454 -34095.25379948 entropy T*S EENTRO = -0.07304073 eigenvalues EBANDS = -2601.92064113 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80048359 eV energy without entropy = -445.72744286 energy(sigma->0) = -445.77613668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.7088462E-04 (-0.9691141E-06) number of electron 325.9999978 magnetization augmentation part 9.2341922 magnetization Broyden mixing: rms(total) = 0.36805E-03 rms(broyden)= 0.36580E-03 rms(prec ) = 0.41462E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 7.3317 3.3253 2.7072 2.2750 1.8145 1.3249 1.3249 1.0186 1.0186 0.9983 0.9983 0.3064 0.8225 0.8225 0.4415 0.8534 0.8534 0.8363 0.6485 0.6485 0.6769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38957.98165025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29553711 PAW double counting = 34763.72018529 -34094.26644417 entropy T*S EENTRO = -0.07303137 eigenvalues EBANDS = -2601.94977412 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80055448 eV energy without entropy = -445.72752311 energy(sigma->0) = -445.77621069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.4186257E-04 (-0.4257885E-06) number of electron 325.9999978 magnetization augmentation part 9.2338598 magnetization Broyden mixing: rms(total) = 0.10838E-02 rms(broyden)= 0.10791E-02 rms(prec ) = 0.12418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 7.6029 3.2080 2.8509 2.4160 1.7813 1.0402 1.0402 1.3295 1.3295 1.0452 1.0452 0.3064 0.8164 0.8164 0.9377 0.9377 0.4415 0.8180 0.8180 0.6484 0.6484 0.6751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38957.97287239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29632850 PAW double counting = 34763.98385021 -34094.53053694 entropy T*S EENTRO = -0.07299165 eigenvalues EBANDS = -2601.95899709 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80059634 eV energy without entropy = -445.72760469 energy(sigma->0) = -445.77626579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1301831E-04 (-0.1977478E-06) number of electron 325.9999978 magnetization augmentation part 9.2340806 magnetization Broyden mixing: rms(total) = 0.28234E-03 rms(broyden)= 0.27792E-03 rms(prec ) = 0.31205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 7.6407 3.5227 2.8323 2.4690 1.7746 1.7746 1.1994 1.1994 1.0623 1.0623 0.9888 0.9888 0.3064 0.8223 0.8223 0.4415 0.9448 0.9448 0.8230 0.8230 0.6483 0.6483 0.6727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38957.96587026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29613740 PAW double counting = 34763.44035411 -34093.98713736 entropy T*S EENTRO = -0.07301503 eigenvalues EBANDS = -2601.96570124 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80060936 eV energy without entropy = -445.72759433 energy(sigma->0) = -445.77627102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1480100E-04 (-0.1253714E-06) number of electron 325.9999978 magnetization augmentation part 9.2341628 magnetization Broyden mixing: rms(total) = 0.18394E-03 rms(broyden)= 0.18282E-03 rms(prec ) = 0.20041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 7.7564 3.8193 3.0437 2.6266 1.9569 1.6404 1.3226 1.3226 1.0382 1.0382 1.0246 1.0246 0.3064 0.8215 0.8215 0.9917 0.9917 0.4415 0.8357 0.8357 0.8625 0.6483 0.6483 0.6738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38957.94805329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29569700 PAW double counting = 34763.26031157 -34093.80692623 entropy T*S EENTRO = -0.07302132 eigenvalues EBANDS = -2601.98325492 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80062416 eV energy without entropy = -445.72760284 energy(sigma->0) = -445.77628372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7926436E-05 (-0.7454659E-07) number of electron 325.9999978 magnetization augmentation part 9.2341628 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24271.57274882 -Hartree energ DENC = -38957.94396099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29592201 PAW double counting = 34763.33119521 -34093.87781561 entropy T*S EENTRO = -0.07303596 eigenvalues EBANDS = -2601.98755976 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80063209 eV energy without entropy = -445.72759613 energy(sigma->0) = -445.77628677 -------------------------------------------------------------------------------------------------------- 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 -89.9026 2 -89.9053 3 -89.8970 4 -89.8907 5 -90.0114 6 -90.0080 7 -89.7767 8 -90.2505 9 -89.7644 10 -90.2426 11 -89.8084 12 -89.8709 13 -89.9125 14 -89.9047 15 -89.9983 16 -90.2119 17 -90.1792 18 -89.8841 19 -90.2331 20 -89.9422 21 -90.2490 22 -89.9030 23 -89.9055 24 -89.9031 25 -89.8745 26 -89.9835 27 -90.1311 28 -89.7794 29 -90.2503 30 -89.8096 31 -90.2477 32 -89.8686 33 -89.9212 34 -89.8834 35 -89.9544 36 -90.1972 37 -90.3244 38 -89.8860 39 -90.2340 40 -89.9508 41 -90.2456 42 -90.0805 43 -76.2397 44 -76.8128 45 -77.0218 46 -77.0234 47 -76.7886 48 -76.3576 49 -77.0259 50 -77.0317 51 -76.3498 52 -76.8279 53 -77.0184 54 -77.0254 55 -76.8025 56 -76.5933 57 -77.0268 58 -77.0200 59 -40.0028 60 -40.3365 61 -40.3625 62 -39.8910 63 -39.4709 64 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-.784E+01 -.558E-02 -.497E-02 -.172E-02 0.153E+02 -.824E+03 -.322E+02 -.173E+02 0.871E+03 0.402E+02 0.188E+01 -.464E+02 -.800E+01 -.337E-03 0.607E-02 0.630E-03 -.245E+03 -.682E+03 0.239E+03 0.276E+03 0.688E+03 -.255E+03 -.302E+02 -.674E+01 0.152E+02 0.168E-02 -.688E-02 -.840E-02 ----------------------------------------------------------------------------------------------- -.861E+02 0.770E+02 0.388E+02 0.000E+00 0.796E-12 0.853E-13 0.862E+02 -.770E+02 -.388E+02 -.313E-02 -.712E-01 -.240E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51054 7.80310 0.67462 0.001737 0.003119 0.008350 6.51606 9.76073 4.81393 -0.000912 -0.000143 0.004322 0.76271 7.79446 2.08403 0.003040 -0.002014 0.000070 0.76488 9.71684 3.44189 -0.002015 0.008214 -0.002811 6.59554 13.75788 4.76749 0.019604 0.003609 -0.045160 0.78915 13.61895 3.29850 -0.003629 0.003885 0.025286 6.48839 11.63208 0.72389 0.004371 0.010404 0.000069 6.48295 5.82930 4.79292 0.001534 -0.000945 -0.002741 0.76070 11.61703 2.07902 0.002634 0.006931 0.004613 0.73346 5.80897 3.39846 -0.000179 -0.002420 0.000125 2.64892 16.60083 5.63478 0.147504 0.748379 -0.231590 6.51653 7.81072 6.12457 -0.000727 -0.002369 0.001606 6.50937 9.74778 10.17530 -0.010131 0.002405 0.006117 0.76563 7.84652 7.53131 0.000896 0.003713 -0.010226 0.77281 9.84043 8.81329 -0.000082 -0.005174 0.001847 6.53652 13.61973 10.30420 -0.026310 -0.017428 0.019416 0.80117 13.75373 8.89071 -0.017150 -0.483341 0.174273 6.52609 11.76449 6.06889 -0.010618 0.000948 -0.007017 6.48281 5.80994 10.21384 0.003999 0.001770 -0.000937 0.77795 11.82043 7.48006 -0.002335 -0.010722 -0.019917 0.73702 5.84174 8.83150 0.000216 0.000936 0.002812 2.67996 7.80417 0.67650 0.001366 0.001505 0.006608 2.68543 9.74146 4.80490 -0.002157 0.005889 -0.011176 4.59600 7.81022 2.08458 -0.000274 0.003413 -0.006025 4.60422 9.73578 3.44432 0.003562 0.003542 0.007706 2.67323 13.67369 4.72507 -0.008260 0.053096 -0.067726 4.64618 13.76595 3.40662 0.044081 -0.100173 -0.047466 2.71836 11.62510 0.75066 -0.000693 0.012841 0.008058 2.64763 5.81879 4.79169 0.000920 -0.000224 -0.002442 4.61585 11.70390 2.17891 -0.000456 -0.025796 -0.002218 4.56566 5.82372 3.40166 0.004178 -0.001302 0.001803 2.67499 7.79756 6.12161 0.001879 0.002951 0.004853 2.69537 9.75172 10.18256 -0.001516 0.002213 0.005817 4.59458 7.82220 7.51579 0.000450 -0.001027 -0.002282 4.60158 9.80190 8.79805 -0.004019 0.009429 0.006486 2.71744 13.60633 10.33595 0.005765 -0.008078 0.014798 4.60622 13.72112 8.86829 0.021120 0.012586 0.003508 2.69386 11.72791 6.07288 0.019486 0.004846 0.005885 2.65295 5.81094 10.21594 0.006505 -0.003072 -0.003298 4.61013 11.78015 7.48108 0.004874 0.001200 0.012502 4.56721 5.82896 8.82809 0.003203 -0.002258 0.000996 4.54103 16.78635 8.03416 0.047508 -0.076890 0.128352 2.43732 14.92015 5.75635 0.453430 0.235261 -0.294289 0.86749 14.93432 2.25637 0.010966 -0.029747 0.009907 2.56612 4.51100 5.85413 0.000906 -0.004396 0.001610 0.64824 4.49793 2.34027 0.000553 -0.004907 -0.003490 2.78702 14.93491 0.50674 0.002857 -0.015878 -0.018050 0.83845 15.28433 8.46456 -0.006618 0.914935 -0.474957 2.56667 4.50687 0.44476 -0.000575 -0.004916 0.002680 0.65237 4.56260 7.73575 -0.001778 0.000699 -0.005364 6.70443 14.96801 5.86417 0.022608 0.016667 0.043644 4.73787 14.97572 2.25137 -0.045686 0.037790 0.102188 6.39554 4.52531 5.85965 0.001746 -0.004298 -0.000127 4.48345 4.51535 2.33988 0.001993 -0.003436 -0.002381 6.60554 14.95127 0.47237 0.007619 -0.016234 -0.032413 4.56429 15.12636 8.04945 0.005238 -0.078362 0.014269 6.39802 4.50601 0.44279 0.000863 -0.001812 0.002536 4.48131 4.54292 7.74064 -0.000334 -0.004249 -0.004428 0.10105 15.05585 1.60931 -0.000412 0.000502 0.013130 7.15528 4.44234 6.51206 0.001592 0.001277 -0.000186 1.40660 4.40807 1.68857 0.002669 -0.001261 -0.000145 2.01899 15.05010 1.16123 -0.004516 0.000738 0.004311 0.83353 15.88887 7.65501 0.113167 -0.329837 0.247752 7.15640 4.41354 1.09444 0.002364 -0.002292 -0.001308 1.41469 4.46420 7.08791 0.002528 -0.001100 0.000932 7.31458 15.74262 5.82103 -0.052766 -0.022325 -0.088116 3.95050 15.09204 1.62856 -0.004962 -0.003547 0.012963 3.32424 4.42642 6.50777 0.003329 0.000193 -0.001692 5.24202 4.42282 1.68863 0.001241 -0.000627 -0.001365 5.84933 15.05316 1.14614 -0.006028 0.009715 0.004743 3.32537 4.41769 1.09635 0.000207 0.000552 0.000289 5.24227 4.45330 7.08998 0.002508 -0.003360 -0.000185 3.38367 19.05645 7.00755 0.001112 0.016758 -0.012436 3.48226 17.42078 6.89624 -0.366028 0.080582 0.528198 6.05027 17.24528 7.82399 0.092140 0.044767 -0.054438 2.09334 17.29084 4.28712 -0.722214 -0.065357 -0.185541 4.13558 17.22677 9.51363 -0.035568 0.024863 0.115333 1.08101 16.78630 6.36560 -0.243707 -0.024857 0.255475 3.34792 20.01656 7.17601 -0.020103 0.098872 0.012578 4.18998 16.67592 4.90586 0.520687 -1.025826 -0.184874 ----------------------------------------------------------------------------------- total drift: 0.048278 -0.001028 0.090917 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.8006320874 eV energy without entropy= -445.7275961253 energy(sigma->0) = -445.77628677 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.704 0.919 0.172 1.795 6 0.712 0.923 0.152 1.787 7 0.727 0.938 0.059 1.723 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.707 0.916 0.149 1.771 11 0.600 0.909 0.473 1.982 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.902 0.153 1.774 17 0.709 0.914 0.196 1.819 18 0.727 0.918 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.913 0.054 1.693 21 0.706 0.914 0.149 1.770 22 0.724 0.924 0.057 1.706 23 0.723 0.932 0.062 1.717 24 0.725 0.924 0.057 1.705 25 0.723 0.934 0.063 1.719 26 0.707 0.925 0.175 1.807 27 0.712 0.901 0.151 1.764 28 0.727 0.938 0.059 1.723 29 0.707 0.915 0.148 1.769 30 0.729 0.923 0.057 1.709 31 0.707 0.915 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.904 0.153 1.776 37 0.707 0.900 0.174 1.781 38 0.727 0.923 0.056 1.706 39 0.706 0.917 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 0.960 0.489 2.080 43 1.246 2.945 0.006 4.197 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 1.248 2.937 0.009 4.193 48 1.238 2.965 0.008 4.210 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.242 2.949 0.009 4.200 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 2.967 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 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 0.130 0.006 0.000 0.136 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 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 0.133 0.007 0.000 0.140 74 1.014 2.074 0.007 3.095 75 1.474 3.751 0.006 5.231 76 1.473 3.756 0.006 5.234 77 1.474 3.749 0.006 5.229 78 1.471 3.748 0.003 5.222 79 1.471 3.744 0.007 5.222 80 1.479 3.719 0.004 5.202 -------------------------------------------------- tot 61.81 110.38 5.06 177.25 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): 824.787 User time (sec): 822.971 System time (sec): 1.816 Elapsed time (sec): 824.770 Maximum memory used (kb): 1591820. Average memory used (kb): N/A Minor page faults: 177664 Major page faults: 0 Voluntary context switches: 8630