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 23:11:03 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.344 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.603 0.658 0.742- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.362 0.593 0.518- 11 1.62 26 1.65 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.111 0.596 0.743- 63 0.97 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 42 1.62 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.174 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.014 0.621 0.741- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.517- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.457 0.725 0.641- 74 1.04 74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69 75 0.806 0.672 0.721- 42 1.61 76 0.392 0.680 0.388- 11 1.60 77 0.562 0.681 0.876- 42 1.60 78 0.139 0.670 0.536- 11 1.62 79 0.426 0.794 0.665- 80 1.62 80 0.580 0.796 0.562- 79 1.62 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) 0.847994650 0.306752590 0.063429320 0.847973780 0.385095430 0.444782240 0.097793760 0.306763320 0.193334490 0.097816910 0.383025060 0.318144300 0.853469500 0.540661700 0.435115840 0.102909490 0.537060040 0.308639520 0.850015550 0.458171390 0.064737150 0.844430520 0.228892210 0.442000220 0.099015780 0.458164560 0.193087930 0.094446900 0.228231970 0.314256360 0.344386050 0.656970060 0.521199390 0.847975720 0.307373010 0.564268450 0.849220720 0.383176600 0.939043250 0.098129230 0.307502180 0.693155690 0.098976760 0.385365380 0.812119080 0.850211630 0.536920490 0.949035400 0.098913360 0.540668320 0.822801800 0.849645550 0.463855110 0.563155280 0.844390410 0.228152990 0.942660060 0.098638320 0.464074130 0.693325500 0.094417750 0.228918000 0.814917390 0.347757900 0.306644620 0.063530170 0.348322720 0.384884570 0.444308110 0.597884630 0.306676660 0.193154160 0.598471250 0.382987860 0.317687090 0.355191700 0.538837750 0.432852690 0.605504400 0.536880600 0.307232580 0.348738780 0.457820160 0.065869980 0.344568820 0.228840860 0.441939070 0.600264540 0.458001870 0.191976430 0.594505190 0.228164620 0.314098810 0.348075490 0.307290550 0.564168580 0.348475060 0.383050900 0.939325290 0.598002640 0.307398770 0.693245280 0.598826530 0.385121110 0.812766550 0.347879450 0.536488510 0.950377820 0.597435750 0.538634050 0.824969670 0.349021370 0.463252650 0.563876390 0.344256370 0.228089090 0.942777800 0.599534610 0.463423340 0.692816150 0.594309370 0.228878450 0.815041310 0.603129380 0.657680880 0.741571050 0.362013340 0.593070320 0.517905570 0.111155250 0.589559600 0.213117410 0.333704780 0.177701050 0.541557860 0.083476160 0.176588090 0.216006410 0.361009350 0.588619140 0.046307870 0.110858630 0.596440780 0.742774560 0.333440400 0.176454320 0.041039610 0.083675280 0.177890280 0.714942870 0.842942730 0.595630890 0.517686170 0.613663470 0.588971210 0.210919010 0.833592960 0.177779570 0.541707710 0.583584590 0.176475860 0.215965240 0.861823690 0.589420350 0.044276150 0.591793130 0.593671250 0.743146780 0.833628210 0.176541920 0.040999870 0.583619410 0.177874310 0.715023830 0.011504650 0.593152390 0.152767330 0.932896460 0.174498970 0.601855710 0.182452620 0.173114900 0.155810120 0.261378160 0.593247650 0.106214600 0.013942510 0.621348420 0.741030760 0.932548810 0.173169670 0.101287980 0.183009310 0.174539010 0.654854610 0.939614220 0.621044900 0.517452710 0.512445200 0.592975490 0.151904430 0.432944390 0.174402620 0.601736190 0.682522150 0.173054120 0.155725940 0.761794480 0.593351010 0.104524430 0.432424180 0.173047360 0.101255220 0.682969140 0.174585830 0.654914740 0.456840180 0.724529400 0.640639990 0.467288970 0.683688930 0.634659600 0.806348510 0.672025640 0.720799090 0.391736570 0.680276970 0.388475860 0.562060130 0.680788290 0.875595310 0.138809230 0.670151370 0.535756290 0.425646510 0.793599550 0.664551340 0.579956630 0.796310530 0.562268430 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) 0.84799465 0.30675259 0.06342932 0.84797378 0.38509543 0.44478224 0.09779376 0.30676332 0.19333449 0.09781691 0.38302506 0.31814430 0.85346950 0.54066170 0.43511584 0.10290949 0.53706004 0.30863952 0.85001555 0.45817139 0.06473715 0.84443052 0.22889221 0.44200022 0.09901578 0.45816456 0.19308793 0.09444690 0.22823197 0.31425636 0.34438605 0.65697006 0.52119939 0.84797572 0.30737301 0.56426845 0.84922072 0.38317660 0.93904325 0.09812923 0.30750218 0.69315569 0.09897676 0.38536538 0.81211908 0.85021163 0.53692049 0.94903540 0.09891336 0.54066832 0.82280180 0.84964555 0.46385511 0.56315528 0.84439041 0.22815299 0.94266006 0.09863832 0.46407413 0.69332550 0.09441775 0.22891800 0.81491739 0.34775790 0.30664462 0.06353017 0.34832272 0.38488457 0.44430811 0.59788463 0.30667666 0.19315416 0.59847125 0.38298786 0.31768709 0.35519170 0.53883775 0.43285269 0.60550440 0.53688060 0.30723258 0.34873878 0.45782016 0.06586998 0.34456882 0.22884086 0.44193907 0.60026454 0.45800187 0.19197643 0.59450519 0.22816462 0.31409881 0.34807549 0.30729055 0.56416858 0.34847506 0.38305090 0.93932529 0.59800264 0.30739877 0.69324528 0.59882653 0.38512111 0.81276655 0.34787945 0.53648851 0.95037782 0.59743575 0.53863405 0.82496967 0.34902137 0.46325265 0.56387639 0.34425637 0.22808909 0.94277780 0.59953461 0.46342334 0.69281615 0.59430937 0.22887845 0.81504131 0.60312938 0.65768088 0.74157105 0.36201334 0.59307032 0.51790557 0.11115525 0.58955960 0.21311741 0.33370478 0.17770105 0.54155786 0.08347616 0.17658809 0.21600641 0.36100935 0.58861914 0.04630787 0.11085863 0.59644078 0.74277456 0.33344040 0.17645432 0.04103961 0.08367528 0.17789028 0.71494287 0.84294273 0.59563089 0.51768617 0.61366347 0.58897121 0.21091901 0.83359296 0.17777957 0.54170771 0.58358459 0.17647586 0.21596524 0.86182369 0.58942035 0.04427615 0.59179313 0.59367125 0.74314678 0.83362821 0.17654192 0.04099987 0.58361941 0.17787431 0.71502383 0.01150465 0.59315239 0.15276733 0.93289646 0.17449897 0.60185571 0.18245262 0.17311490 0.15581012 0.26137816 0.59324765 0.10621460 0.01394251 0.62134842 0.74103076 0.93254881 0.17316967 0.10128798 0.18300931 0.17453901 0.65485461 0.93961422 0.62104490 0.51745271 0.51244520 0.59297549 0.15190443 0.43294439 0.17440262 0.60173619 0.68252215 0.17305412 0.15572594 0.76179448 0.59335101 0.10452443 0.43242418 0.17304736 0.10125522 0.68296914 0.17458583 0.65491474 0.45684018 0.72452940 0.64063999 0.46728897 0.68368893 0.63465960 0.80634851 0.67202564 0.72079909 0.39173657 0.68027697 0.38847586 0.56206013 0.68078829 0.87559531 0.13880923 0.67015137 0.53575629 0.42564651 0.79359955 0.66455134 0.57995663 0.79631053 0.56226843 position of ions in cartesian coordinates (Angst): 6.49826780 7.76887744 0.68740003 6.49810787 9.75300388 4.82022078 0.74940336 7.76914919 2.09521614 0.74958076 9.70056927 3.44781250 6.54022213 13.69290635 4.71546349 0.78860571 13.60168999 3.34480672 6.51375416 11.60374026 0.70157333 6.47095552 5.79696989 4.79007130 0.75876782 11.60356728 2.09254410 0.72375604 5.78024852 3.40567788 2.63906474 16.63855513 5.64837330 6.49812274 7.78459033 6.11512390 6.50766330 9.70440721 10.17665585 0.75197410 7.78786171 7.51190843 0.75846881 9.75984069 8.80114562 6.51525674 13.59815571 10.28494338 0.75798297 13.69307401 8.91691704 6.51091881 11.74768729 6.10306019 6.47064815 5.77824826 10.21585216 0.75587531 11.75323423 7.51374871 0.72353266 5.79762305 8.83147163 2.66490356 7.76614298 0.68849297 2.66923184 9.74766360 4.81508251 4.58164971 7.76695443 2.09326185 4.58614504 9.69962714 3.44285759 2.72186952 13.64671262 4.69093714 4.64004077 13.59714545 3.32955935 2.67242015 11.59484494 0.71385010 2.64046532 5.79566939 4.78940861 4.59988720 11.59944696 2.08049849 4.55575272 5.77854280 3.40397047 2.66733729 7.78250193 6.11404159 2.67039923 9.70122370 10.17971239 4.58255403 7.78524273 7.51287934 4.58886758 9.75365426 8.80816242 2.66583501 13.58721530 10.29949153 4.57820990 13.64155368 8.94041081 2.67458566 11.73242926 6.11087505 2.63807099 5.77662991 10.21712814 4.59429367 11.73675219 7.50822875 4.55425213 5.79662140 8.83281459 4.62184075 16.65655750 8.03659828 2.77414443 15.02021754 5.61267732 0.85179380 14.93130434 2.30960878 2.55721310 4.50049233 5.86900333 0.63968616 4.47230528 2.34091763 2.76645075 14.90748606 0.50185043 0.84952077 15.10557848 8.04964103 2.55518713 4.46891740 0.44475692 0.64121204 4.50528481 7.74802177 6.45955443 15.08506705 5.61029962 4.70256454 14.91640266 2.28578415 6.38790621 4.50248095 5.87062730 4.47206707 4.46946293 2.34047146 6.60424112 14.92777767 0.47983215 4.53496993 15.03543681 8.05367487 6.38817634 4.47113597 0.44432625 4.47233390 4.50488035 7.74889915 0.08816128 15.02229606 1.65557927 7.14887886 4.41939581 6.52246681 1.39815267 4.38434258 1.68855478 2.00296698 15.02470863 1.15107524 0.10684285 15.73639435 8.03074301 7.14621479 4.38572970 1.09768417 1.40241864 4.42040988 7.09682967 7.20035773 15.72870735 5.60776956 3.92691881 15.01781585 1.64622780 3.31769616 4.41695563 6.52117154 5.23023549 4.38280325 1.68764250 5.83770728 15.02732635 1.13275842 3.31370973 4.38263205 1.09732915 5.23366082 4.42159565 7.09748132 3.50081198 18.34957649 6.94278214 3.58088211 17.31524258 6.87797110 6.17912927 17.01985576 7.81148715 3.00191651 17.22883060 4.21001390 4.30712298 17.24178039 9.48905403 1.06370901 16.97238763 5.80613021 3.26177177 20.09886092 7.20191565 4.44426565 20.16751974 6.09344917 -------------------------------------------------------------------------------------------------------- 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 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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 2358 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) : 0.2088365E+04 (-0.1160646E+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 = 21734.85609130 -Hartree energ DENC = -35918.44249928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70029890 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00340934 eigenvalues EBANDS = -537.83921156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.36544159 eV energy without entropy = 2088.36203225 energy(sigma->0) = 2088.36430515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229635E+04 (-0.2142195E+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 = 21734.85609130 -Hartree energ DENC = -35918.44249928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70029890 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00661479 eigenvalues EBANDS = -2767.47760741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26974881 eV energy without entropy = -141.27636360 energy(sigma->0) = -141.27195374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3204880E+03 (-0.3168731E+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 = 21734.85609130 -Hartree energ DENC = -35918.44249928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70029890 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00278063 eigenvalues EBANDS = -3087.95618451 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.75772132 eV energy without entropy = -461.75494070 energy(sigma->0) = -461.75679445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1352782E+02 (-0.1330489E+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 = 21734.85609130 -Hartree energ DENC = -35918.44249928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70029890 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00310122 eigenvalues EBANDS = -3101.48368110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.28553851 eV energy without entropy = -475.28243729 energy(sigma->0) = -475.28450477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.5410888E+00 (-0.5406671E+00) number of electron 325.9999811 magnetization augmentation part 12.3792250 magnetization Broyden mixing: rms(total) = 0.43526E+01 rms(broyden)= 0.43495E+01 rms(prec ) = 0.45622E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -35918.44249928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70029890 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00435508 eigenvalues EBANDS = -3102.02351609 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.82662736 eV energy without entropy = -475.82227228 energy(sigma->0) = -475.82517567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1683519E+02 (-0.2423412E+02) number of electron 325.9999824 magnetization augmentation part 7.8887049 magnetization Broyden mixing: rms(total) = 0.41156E+01 rms(broyden)= 0.41136E+01 rms(prec ) = 0.45088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5397 0.5397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36302.04983398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.19182398 PAW double counting = 19959.50766792 -19291.20868129 entropy T*S EENTRO = 0.05122109 eigenvalues EBANDS = -2722.22160028 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.99143705 eV energy without entropy = -459.04265814 energy(sigma->0) = -459.00851075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1756 total energy-change (2. order) : 0.9135939E+01 (-0.4208335E+01) number of electron 325.9999850 magnetization augmentation part 9.4011853 magnetization Broyden mixing: rms(total) = 0.19792E+01 rms(broyden)= 0.19768E+01 rms(prec ) = 0.20760E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7730 1.1537 0.3923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36343.72160766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55577172 PAW double counting = 23606.29994497 -22935.92770218 entropy T*S EENTRO = -0.02947206 eigenvalues EBANDS = -2671.77039831 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.85549802 eV energy without entropy = -449.82602595 energy(sigma->0) = -449.84567400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.4441048E+01 (-0.8407847E+00) number of electron 325.9999849 magnetization augmentation part 9.5093460 magnetization Broyden mixing: rms(total) = 0.11267E+01 rms(broyden)= 0.11265E+01 rms(prec ) = 0.12246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1206 0.4293 0.9337 1.9989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36386.37791109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.08366712 PAW double counting = 29043.71335323 -28374.07787733 entropy T*S EENTRO = -0.01521684 eigenvalues EBANDS = -2628.47843111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41445051 eV energy without entropy = -445.39923367 energy(sigma->0) = -445.40937823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1119389E+01 (-0.2420217E+01) number of electron 325.9999848 magnetization augmentation part 8.8964744 magnetization Broyden mixing: rms(total) = 0.98931E+00 rms(broyden)= 0.98150E+00 rms(prec ) = 0.10284E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 2.0016 0.9622 0.4024 0.2974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36422.41741410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.52131282 PAW double counting = 34714.45285466 -34045.89708703 entropy T*S EENTRO = 0.02694271 eigenvalues EBANDS = -2598.95841374 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.53383917 eV energy without entropy = -446.56078188 energy(sigma->0) = -446.54282007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5199677E+00 (-0.1454965E+00) number of electron 325.9999848 magnetization augmentation part 8.8593511 magnetization Broyden mixing: rms(total) = 0.89127E+00 rms(broyden)= 0.89101E+00 rms(prec ) = 0.93809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9748 1.7463 0.9782 0.4383 0.8556 0.8556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36422.69083122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.65375031 PAW double counting = 34843.13615238 -34174.38984491 entropy T*S EENTRO = 0.02938172 eigenvalues EBANDS = -2598.49044531 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01387151 eV energy without entropy = -446.04325324 energy(sigma->0) = -446.02366542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1159281E+01 (-0.1916253E+00) number of electron 325.9999848 magnetization augmentation part 8.9737403 magnetization Broyden mixing: rms(total) = 0.56078E+00 rms(broyden)= 0.56048E+00 rms(prec ) = 0.59795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1028 1.7497 1.7497 1.2438 0.8768 0.4453 0.5514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36416.69607161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.77191525 PAW double counting = 33954.48393036 -33284.97315996 entropy T*S EENTRO = 0.00327464 eigenvalues EBANDS = -2603.18244430 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.85459011 eV energy without entropy = -444.85786475 energy(sigma->0) = -444.85568166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1315699E+00 (-0.7107728E+00) number of electron 325.9999848 magnetization augmentation part 9.7595698 magnetization Broyden mixing: rms(total) = 0.13861E+01 rms(broyden)= 0.13752E+01 rms(prec ) = 0.15170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 2.3563 1.0882 1.0882 0.8261 0.8261 0.4262 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36427.02231571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.82273317 PAW double counting = 33879.08423099 -33209.12739014 entropy T*S EENTRO = 0.01672651 eigenvalues EBANDS = -2593.49811035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.98616002 eV energy without entropy = -445.00288653 energy(sigma->0) = -444.99173552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.4971262E+00 (-0.6238540E+00) number of electron 325.9999850 magnetization augmentation part 9.0151118 magnetization Broyden mixing: rms(total) = 0.38208E+00 rms(broyden)= 0.35445E+00 rms(prec ) = 0.39323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9207 2.3792 1.1416 1.1416 0.7363 0.7363 0.4510 0.5405 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36427.84023158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01245670 PAW double counting = 34719.50310230 -34049.87674654 entropy T*S EENTRO = 0.00518913 eigenvalues EBANDS = -2593.03076929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48903378 eV energy without entropy = -444.49422291 energy(sigma->0) = -444.49076349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3436800E-01 (-0.1434226E-01) number of electron 325.9999850 magnetization augmentation part 8.9926455 magnetization Broyden mixing: rms(total) = 0.34434E+00 rms(broyden)= 0.34314E+00 rms(prec ) = 0.38339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 2.3366 1.2260 1.1301 0.7918 0.7918 0.7190 0.7190 0.4227 0.3124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36430.60208055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94497547 PAW double counting = 34725.39773867 -34055.76493960 entropy T*S EENTRO = 0.02078058 eigenvalues EBANDS = -2590.25784186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52340178 eV energy without entropy = -444.54418236 energy(sigma->0) = -444.53032864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1231417E+00 (-0.2084941E-02) number of electron 325.9999850 magnetization augmentation part 9.0874671 magnetization Broyden mixing: rms(total) = 0.14269E+00 rms(broyden)= 0.14194E+00 rms(prec ) = 0.15961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0210 2.3880 1.5550 1.5550 0.9299 0.9299 0.7808 0.7808 0.4287 0.5593 0.3030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36434.64509594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96046890 PAW double counting = 34714.27585373 -34044.60933757 entropy T*S EENTRO = -0.02691364 eigenvalues EBANDS = -2586.09320103 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40026004 eV energy without entropy = -444.37334641 energy(sigma->0) = -444.39128883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.5132935E-02 (-0.1142362E-02) number of electron 325.9999850 magnetization augmentation part 9.1119061 magnetization Broyden mixing: rms(total) = 0.98176E-01 rms(broyden)= 0.97847E-01 rms(prec ) = 0.10914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 2.6074 1.7778 1.7778 0.9851 0.9851 0.7963 0.7963 0.7286 0.7286 0.4279 0.3039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36438.95671593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06738074 PAW double counting = 34793.96139435 -34124.32313778 entropy T*S EENTRO = -0.02827936 eigenvalues EBANDS = -2581.86400051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40539298 eV energy without entropy = -444.37711362 energy(sigma->0) = -444.39596653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1087562E-01 (-0.1618587E-01) number of electron 325.9999850 magnetization augmentation part 9.1786242 magnetization Broyden mixing: rms(total) = 0.81217E-01 rms(broyden)= 0.78904E-01 rms(prec ) = 0.87025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0946 2.5380 2.0460 1.5701 1.5701 0.9235 0.9235 0.8146 0.8146 0.6013 0.6013 0.4276 0.3042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36446.06546721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22462377 PAW double counting = 34881.31586883 -34211.70053364 entropy T*S EENTRO = -0.02041840 eigenvalues EBANDS = -2574.90830745 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41626860 eV energy without entropy = -444.39585020 energy(sigma->0) = -444.40946247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4812963E-02 (-0.4622562E-03) number of electron 325.9999850 magnetization augmentation part 9.1614866 magnetization Broyden mixing: rms(total) = 0.36665E-01 rms(broyden)= 0.36659E-01 rms(prec ) = 0.40405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0671 2.6546 1.8431 1.5488 1.5488 1.0023 1.0023 0.8078 0.8078 0.6750 0.6250 0.6250 0.4277 0.3041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36447.06476119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24711483 PAW double counting = 34889.78234590 -34220.18072580 entropy T*S EENTRO = -0.01885557 eigenvalues EBANDS = -2573.92416524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42108156 eV energy without entropy = -444.40222599 energy(sigma->0) = -444.41479637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1287709E-03 (-0.1632470E-03) number of electron 325.9999850 magnetization augmentation part 9.1536316 magnetization Broyden mixing: rms(total) = 0.20798E-01 rms(broyden)= 0.20755E-01 rms(prec ) = 0.23202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1058 2.4763 1.9634 1.6673 1.3380 1.3380 1.1838 1.0215 1.0215 0.7661 0.7661 0.6032 0.6032 0.4277 0.3042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36447.93724377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27767034 PAW double counting = 34907.28546286 -34237.69595054 entropy T*S EENTRO = -0.01947373 eigenvalues EBANDS = -2573.06964100 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42121034 eV energy without entropy = -444.40173660 energy(sigma->0) = -444.41471909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1098731E-02 (-0.7350250E-04) number of electron 325.9999850 magnetization augmentation part 9.1469102 magnetization Broyden mixing: rms(total) = 0.53937E-02 rms(broyden)= 0.51147E-02 rms(prec ) = 0.63121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 2.5719 2.0424 2.0424 1.4852 1.4852 1.2951 1.0563 0.8957 0.8957 0.7639 0.7639 0.5991 0.5991 0.4277 0.3042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36448.97437210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29644589 PAW double counting = 34912.85444782 -34243.26892942 entropy T*S EENTRO = -0.02038178 eigenvalues EBANDS = -2572.04748498 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42230907 eV energy without entropy = -444.40192729 energy(sigma->0) = -444.41551514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1025546E-02 (-0.2269653E-04) number of electron 325.9999850 magnetization augmentation part 9.1467506 magnetization Broyden mixing: rms(total) = 0.56644E-02 rms(broyden)= 0.56509E-02 rms(prec ) = 0.64798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 3.2167 2.5775 1.8612 1.8612 1.1811 1.1811 1.0309 1.0309 0.8883 0.8883 0.7697 0.7697 0.6044 0.6044 0.4277 0.3042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36449.51805486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30319600 PAW double counting = 34908.85772476 -34239.27071636 entropy T*S EENTRO = -0.02049118 eigenvalues EBANDS = -2571.51295848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42333461 eV energy without entropy = -444.40284343 energy(sigma->0) = -444.41650422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1122874E-02 (-0.1822528E-04) number of electron 325.9999850 magnetization augmentation part 9.1515659 magnetization Broyden mixing: rms(total) = 0.15849E-01 rms(broyden)= 0.15812E-01 rms(prec ) = 0.17575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1836 2.9940 2.3044 1.8560 1.8560 1.4542 1.2388 1.2388 0.9470 0.9470 0.9019 0.9019 0.7718 0.7718 0.6027 0.6027 0.4277 0.3042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36450.51022134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30945924 PAW double counting = 34904.72104710 -34235.13629982 entropy T*S EENTRO = -0.01966855 eigenvalues EBANDS = -2570.52673961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42445749 eV energy without entropy = -444.40478893 energy(sigma->0) = -444.41790130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4568465E-04 (-0.1917505E-04) number of electron 325.9999850 magnetization augmentation part 9.1454426 magnetization Broyden mixing: rms(total) = 0.27901E-02 rms(broyden)= 0.24436E-02 rms(prec ) = 0.27572E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1639 3.0063 2.3262 1.8954 1.8954 1.3198 1.3198 0.9593 0.9593 1.1177 0.9004 0.9004 0.8749 0.7679 0.7679 0.6039 0.6039 0.4277 0.3042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36450.65094347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31519332 PAW double counting = 34908.25012982 -34238.66961500 entropy T*S EENTRO = -0.02084034 eigenvalues EBANDS = -2570.38630163 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42441180 eV energy without entropy = -444.40357146 energy(sigma->0) = -444.41746502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.3783528E-03 (-0.5135909E-05) number of electron 325.9999850 magnetization augmentation part 9.1456584 magnetization Broyden mixing: rms(total) = 0.27088E-02 rms(broyden)= 0.27074E-02 rms(prec ) = 0.30546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 2.9594 2.4799 2.4799 1.6931 1.6931 1.0964 1.0964 1.1828 1.1077 1.1077 0.9691 0.9691 0.7736 0.7736 0.3042 0.4277 0.8148 0.6034 0.6034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36450.90081020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31828964 PAW double counting = 34909.89669768 -34240.31682652 entropy T*S EENTRO = -0.02071524 eigenvalues EBANDS = -2570.13939102 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42479015 eV energy without entropy = -444.40407491 energy(sigma->0) = -444.41788507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.4366507E-03 (-0.1144643E-04) number of electron 325.9999850 magnetization augmentation part 9.1432181 magnetization Broyden mixing: rms(total) = 0.28082E-02 rms(broyden)= 0.27722E-02 rms(prec ) = 0.30233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2416 3.3021 2.6099 2.2552 2.2552 1.6007 1.6007 1.0111 1.0111 1.1130 1.1130 0.9025 0.9025 0.7678 0.7678 0.3042 0.4277 0.9066 0.6032 0.6032 0.7737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36451.42230247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32497477 PAW double counting = 34913.43289070 -34243.85440711 entropy T*S EENTRO = -0.02108470 eigenvalues EBANDS = -2569.62326350 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42522681 eV energy without entropy = -444.40414210 energy(sigma->0) = -444.41819857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) :-0.1438785E-03 (-0.2762582E-05) number of electron 325.9999850 magnetization augmentation part 9.1450633 magnetization Broyden mixing: rms(total) = 0.15906E-02 rms(broyden)= 0.15665E-02 rms(prec ) = 0.17769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 5.1825 2.7254 2.4091 1.9408 1.9408 1.3260 1.3260 1.0273 1.0273 0.9210 0.9210 1.0339 1.0339 0.9920 0.7691 0.7691 0.3042 0.4277 0.6029 0.6029 0.7233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36451.56082484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32118634 PAW double counting = 34910.55504242 -34240.97492134 entropy T*S EENTRO = -0.02079913 eigenvalues EBANDS = -2569.48301964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42537068 eV energy without entropy = -444.40457156 energy(sigma->0) = -444.41843764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.1130177E-03 (-0.3011540E-05) number of electron 325.9999850 magnetization augmentation part 9.1442891 magnetization Broyden mixing: rms(total) = 0.12232E-02 rms(broyden)= 0.12079E-02 rms(prec ) = 0.13010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 5.4855 2.7245 1.9594 1.9594 2.0389 1.3171 1.3171 1.4201 1.0375 1.0375 0.9241 0.9241 0.9530 0.9530 0.7696 0.7696 0.3042 0.4277 0.6029 0.6029 0.6951 0.6951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36451.80820197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32402406 PAW double counting = 34911.03520907 -34241.45572455 entropy T*S EENTRO = -0.02098507 eigenvalues EBANDS = -2569.23777075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42548370 eV energy without entropy = -444.40449863 energy(sigma->0) = -444.41848868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1881865E-04 (-0.5095022E-06) number of electron 325.9999850 magnetization augmentation part 9.1447122 magnetization Broyden mixing: rms(total) = 0.58377E-03 rms(broyden)= 0.57992E-03 rms(prec ) = 0.62092E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 5.7227 2.6524 2.4525 2.4525 1.5858 1.5858 0.9932 0.9932 1.1506 1.1506 1.1976 1.1976 0.9134 0.9134 0.7694 0.7694 0.9315 0.9315 0.3042 0.4277 0.6026 0.6026 0.6958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36451.82835870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32293531 PAW double counting = 34909.78092534 -34240.20069564 entropy T*S EENTRO = -0.02090154 eigenvalues EBANDS = -2569.21737281 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42550252 eV energy without entropy = -444.40460098 energy(sigma->0) = -444.41853534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2759411E-04 (-0.5821587E-06) number of electron 325.9999850 magnetization augmentation part 9.1456724 magnetization Broyden mixing: rms(total) = 0.19858E-02 rms(broyden)= 0.19770E-02 rms(prec ) = 0.21990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 6.0181 2.7282 2.5376 2.5376 1.7202 1.7202 1.5905 1.2141 1.2141 1.0176 1.0176 0.9217 0.9217 0.3042 0.7693 0.7693 0.4277 0.9474 0.8809 0.8809 0.6027 0.6027 0.7751 0.7751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36451.83200537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32068244 PAW double counting = 34907.94273137 -34238.36081162 entropy T*S EENTRO = -0.02075730 eigenvalues EBANDS = -2569.21333514 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42553011 eV energy without entropy = -444.40477282 energy(sigma->0) = -444.41861101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.9380125E-05 (-0.2816175E-06) number of electron 325.9999850 magnetization augmentation part 9.1456724 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21734.85609130 -Hartree energ DENC = -36451.84894311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32079893 PAW double counting = 34907.77947978 -34238.19734187 entropy T*S EENTRO = -0.02083407 eigenvalues EBANDS = -2569.19666467 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42553949 eV energy without entropy = -444.40470543 energy(sigma->0) = -444.41859481 -------------------------------------------------------------------------------------------------------- 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 -89.5751 2 -89.6242 3 -89.5749 4 -89.5897 5 -89.7121 6 -89.7367 7 -89.4517 8 -89.9209 9 -89.4568 10 -89.9129 11 -90.5613 12 -89.5511 13 -89.5914 14 -89.5530 15 -89.6278 16 -89.7162 17 -89.7204 18 -89.5625 19 -89.9129 20 -89.5674 21 -89.9217 22 -89.5725 23 -89.6316 24 -89.5733 25 -89.5884 26 -89.8657 27 -89.6897 28 -89.4328 29 -89.9214 30 -89.4370 31 -89.9124 32 -89.5540 33 -89.5890 34 -89.5545 35 -89.6343 36 -89.6773 37 -89.8535 38 -89.5913 39 -89.9120 40 -89.5931 41 -89.9205 42 -90.5423 43 -76.5786 44 -76.5873 45 -76.7140 46 -76.7193 47 -76.5171 48 -76.3212 49 -76.7189 50 -76.7161 51 -76.3034 52 -76.5290 53 -76.7134 54 -76.7177 55 -76.5553 56 -76.5661 57 -76.7187 58 -76.7132 59 -39.8077 60 -40.0227 61 -40.0536 62 -39.7493 63 -40.2649 64 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-.503E+01 -.439E-03 -.145E-01 -.144E-02 0.193E+03 -.696E+03 -.192E+03 -.205E+03 0.701E+03 0.203E+03 0.121E+02 -.556E+01 -.114E+02 -.218E-01 -.299E-02 0.226E-01 -.205E+03 -.675E+03 0.210E+03 0.218E+03 0.678E+03 -.222E+03 -.123E+02 -.282E+01 0.116E+02 0.209E-01 -.591E-04 -.203E-01 ----------------------------------------------------------------------------------------------- -.743E+02 -.444E-01 0.489E+00 0.000E+00 0.227E-11 0.199E-12 0.743E+02 0.153E+00 -.496E+00 -.299E-03 -.148E+00 0.479E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49827 7.76888 0.68740 0.002072 -0.003888 0.003492 6.49811 9.75300 4.82022 -0.001596 -0.004563 0.001010 0.74940 7.76915 2.09522 -0.001960 -0.003991 -0.006129 0.74958 9.70057 3.44781 0.001356 -0.011660 0.000560 6.54022 13.69291 4.71546 -0.007068 -0.034623 -0.029328 0.78861 13.60169 3.34481 0.002522 0.007413 0.010788 6.51375 11.60374 0.70157 -0.007385 -0.007162 0.003596 6.47096 5.79697 4.79007 0.003016 0.000744 0.001348 0.75877 11.60357 2.09254 0.013089 -0.000510 0.004305 0.72376 5.78025 3.40568 0.002979 0.002948 -0.003737 2.63906 16.63856 5.64837 0.036899 0.036173 0.037840 6.49812 7.78459 6.11512 0.003409 -0.001465 0.001461 6.50766 9.70441 10.17666 0.000091 -0.016169 -0.004695 0.75197 7.78786 7.51191 -0.001642 -0.004270 -0.005119 0.75847 9.75984 8.80115 0.004693 -0.001241 0.005277 6.51526 13.59816 10.28494 0.003442 0.000277 -0.009553 0.75798 13.69307 8.91692 0.000074 0.021848 -0.016421 6.51092 11.74769 6.10306 0.002742 0.004373 0.012830 6.47065 5.77825 10.21585 0.004057 0.006331 0.002736 0.75588 11.75323 7.51375 0.003445 0.013137 -0.000803 0.72353 5.79762 8.83147 0.002792 -0.000514 0.001102 2.66490 7.76614 0.68849 0.001370 -0.000290 0.006001 2.66923 9.74766 4.81508 0.000280 0.005999 0.002181 4.58165 7.76695 2.09326 0.002305 -0.001527 -0.005685 4.58615 9.69963 3.44286 0.002302 -0.010287 -0.002006 2.72187 13.64671 4.69094 0.002550 -0.020251 -0.001827 4.64004 13.59715 3.32956 -0.009192 0.004762 0.005749 2.67242 11.59484 0.71385 0.004313 0.004345 -0.012973 2.64047 5.79567 4.78941 0.002628 -0.003118 0.000921 4.59989 11.59945 2.08050 -0.010002 0.010301 0.016796 4.55575 5.77854 3.40397 0.002794 0.003981 -0.002155 2.66734 7.78250 6.11404 0.002850 -0.004079 0.003683 2.67040 9.70122 10.17971 0.001657 -0.006297 -0.000529 4.58255 7.78524 7.51288 0.001618 -0.000014 -0.001542 4.58887 9.75365 8.80816 -0.002464 0.000915 0.000862 2.66584 13.58722 10.29949 -0.009688 0.006813 -0.002703 4.57821 13.64155 8.94041 -0.011771 -0.019042 0.012289 2.67459 11.73243 6.11088 -0.001121 0.015874 0.007077 2.63807 5.77663 10.21713 0.000825 0.001556 0.003054 4.59429 11.73675 7.50823 -0.001300 0.007863 -0.007454 4.55425 5.79662 8.83281 0.002282 -0.002484 0.000779 4.62184 16.65656 8.03660 -0.043189 0.041396 -0.061914 2.77414 15.02022 5.61268 0.002125 -0.048156 -0.000707 0.85179 14.93130 2.30961 0.004715 -0.003352 0.004739 2.55721 4.50049 5.86900 -0.000631 -0.003077 0.000122 0.63969 4.47231 2.34092 0.000103 0.001484 0.000946 2.76645 14.90749 0.50185 0.010609 -0.002921 -0.004044 0.84952 15.10558 8.04964 0.128577 -0.143987 0.025342 2.55519 4.46892 0.44476 0.000348 -0.000639 -0.001978 0.64121 4.50528 7.74802 -0.000722 0.001507 0.000566 6.45955 15.08507 5.61030 0.066859 0.086173 0.008813 4.70256 14.91640 2.28578 0.006832 -0.006258 0.004821 6.38791 4.50248 5.87063 -0.000062 0.000220 -0.000499 4.47207 4.46946 2.34047 0.000503 0.003059 0.001409 6.60424 14.92778 0.47983 0.001680 -0.004362 -0.006248 4.53497 15.03544 8.05367 -0.015719 -0.039443 -0.003553 6.38818 4.47114 0.44433 0.001024 0.003968 -0.002947 4.47233 4.50488 7.74890 -0.000350 -0.002275 0.000936 0.08816 15.02230 1.65558 -0.006677 0.003676 0.000572 7.14888 4.41940 6.52247 0.003179 0.000245 0.000429 1.39815 4.38434 1.68855 0.002760 0.002441 0.000462 2.00297 15.02471 1.15108 -0.005565 -0.005775 0.000140 0.10684 15.73639 8.03074 -0.149944 0.104678 0.001032 7.14621 4.38573 1.09768 0.001777 0.001992 -0.001088 1.40242 4.42041 7.09683 0.003456 0.001745 -0.000364 7.20036 15.72871 5.60777 -0.074644 -0.054953 -0.001507 3.92692 15.01782 1.64623 -0.002231 0.003457 0.001326 3.31770 4.41696 6.52117 0.003416 0.001520 0.001077 5.23024 4.38280 1.68764 0.001843 0.002287 0.000396 5.83771 15.02733 1.13276 -0.005055 0.008834 0.007839 3.31371 4.38263 1.09733 0.002369 0.001578 -0.000825 5.23366 4.42160 7.09748 0.002543 0.000060 -0.000202 3.50081 18.34958 6.94278 -0.013789 0.087979 0.009804 3.58088 17.31524 6.87797 -0.022698 -0.089858 0.019635 6.17913 17.01986 7.81149 -0.002555 0.009423 0.008014 3.00192 17.22883 4.21001 -0.001452 0.002398 -0.004034 4.30712 17.24178 9.48905 0.002486 -0.012343 -0.002637 1.06371 16.97239 5.80613 0.021401 0.003868 -0.013587 3.26177 20.09886 7.20192 0.014580 -0.003148 -0.016953 4.44427 20.16752 6.09345 0.012833 0.048346 -0.008411 ----------------------------------------------------------------------------------- total drift: -0.027290 -0.039179 -0.002172 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4255394941 eV energy without entropy= -444.4047054279 energy(sigma->0) = -444.41859481 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.704 0.926 0.164 1.794 6 0.709 0.928 0.151 1.788 7 0.725 0.941 0.060 1.726 8 0.706 0.915 0.148 1.770 9 0.725 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.954 0.484 2.066 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.717 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.930 0.151 1.790 17 0.705 0.924 0.162 1.790 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.771 20 0.725 0.918 0.055 1.699 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.706 25 0.723 0.931 0.062 1.717 26 0.704 0.918 0.164 1.787 27 0.709 0.929 0.152 1.790 28 0.725 0.942 0.060 1.726 29 0.706 0.916 0.148 1.770 30 0.725 0.941 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.925 0.061 1.708 36 0.709 0.930 0.152 1.791 37 0.704 0.919 0.166 1.789 38 0.724 0.921 0.056 1.701 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.955 0.486 2.068 43 1.236 2.976 0.005 4.217 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.192 48 1.245 2.942 0.010 4.197 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.978 0.005 4.219 57 1.247 2.931 0.009 4.187 58 1.247 2.932 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 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.146 0.004 0.000 0.150 74 0.959 2.263 0.008 3.230 75 1.472 3.754 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.40 5.01 177.23 total amount of memory used by VASP MPI-rank0 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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): 777.403 User time (sec): 775.144 System time (sec): 2.260 Elapsed time (sec): 777.630 Maximum memory used (kb): 1601604. Average memory used (kb): N/A Minor page faults: 179130 Major page faults: 0 Voluntary context switches: 9513