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 21:10:35 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 6 2.35 27 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 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 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 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 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 24 2.36 2 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 0.594 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 0.599 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 0.741- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.362 0.593 0.518- 11 1.63 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 1.63 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 0.175 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 0.015 0.621 0.741- 48 0.97 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 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 0.640- 74 1.04 74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69 75 0.807 0.672 0.721- 42 1.61 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.670 0.536- 11 1.62 79 0.425 0.794 0.665- 80 1.62 80 0.580 0.796 0.563- 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) 0.847942080 0.306719450 0.063423950 0.848038030 0.385096500 0.444824720 0.097778000 0.306744110 0.193294650 0.097906080 0.383031380 0.318094110 0.853486300 0.540665070 0.435109450 0.102906910 0.537109410 0.308668440 0.849927370 0.458223030 0.064659930 0.844362880 0.228879210 0.441991530 0.098973680 0.458225180 0.193135860 0.094394010 0.228218270 0.314240980 0.345065160 0.656939120 0.521252480 0.847870270 0.307353510 0.564247170 0.849143890 0.383162980 0.939080930 0.098069990 0.307483260 0.693142190 0.098961740 0.385382980 0.812053540 0.850223800 0.536933940 0.948885250 0.098939220 0.540637840 0.822637660 0.849700060 0.463876400 0.563165910 0.844315470 0.228127550 0.942682150 0.098664830 0.464101040 0.693266870 0.094355080 0.228897290 0.814931930 0.347734680 0.306639400 0.063503470 0.348280000 0.384958660 0.444488370 0.597821060 0.306629430 0.193115540 0.598388260 0.382943430 0.317710280 0.355271370 0.538804290 0.432741460 0.605635870 0.536863190 0.307139730 0.348636980 0.457843520 0.065803230 0.344527960 0.228830460 0.441951430 0.600168290 0.458000940 0.192031380 0.594452600 0.228140800 0.314076190 0.348067020 0.307309500 0.564146860 0.348491130 0.383051220 0.939327310 0.597958690 0.307418490 0.693308930 0.598788790 0.385166920 0.812659950 0.347625450 0.536486760 0.950354280 0.597268170 0.538600470 0.824989090 0.348990340 0.463305400 0.563909960 0.344198580 0.228078060 0.942788760 0.599491290 0.463459430 0.692734590 0.594277790 0.228881690 0.815041660 0.603337630 0.657731010 0.741293410 0.361949850 0.592951340 0.518024590 0.111306500 0.589583690 0.213088790 0.333631420 0.177681850 0.541549400 0.083407780 0.176568860 0.216013720 0.360968610 0.588626330 0.046224680 0.111283130 0.596405650 0.742622290 0.333359730 0.176444880 0.041055050 0.083605960 0.177872440 0.714952120 0.842914530 0.595631120 0.517670800 0.613630410 0.588964360 0.210843400 0.833525030 0.177774040 0.541717560 0.583522760 0.176447300 0.215954900 0.861777110 0.589376400 0.044302780 0.592076110 0.593612140 0.743074040 0.833564180 0.176521880 0.041015460 0.583547140 0.177878040 0.715033120 0.011560850 0.593075820 0.152764230 0.932833230 0.174506900 0.601881390 0.182393520 0.173107870 0.155806410 0.261388030 0.593226300 0.106199970 0.014514280 0.621342070 0.740910730 0.932497950 0.173169590 0.101311870 0.182943120 0.174536010 0.654851030 0.939735080 0.620995090 0.517643560 0.512387050 0.592917370 0.151797130 0.432863280 0.174393540 0.601747830 0.682478180 0.173046380 0.155709610 0.761815250 0.593308350 0.104624070 0.432366920 0.173041950 0.101266300 0.682898640 0.174594260 0.654915920 0.457378940 0.724694550 0.640455360 0.467429130 0.683862810 0.634672160 0.806670260 0.672092590 0.721146500 0.390912830 0.680388430 0.388227370 0.562218170 0.680982950 0.875321290 0.139908000 0.670292250 0.535846330 0.424814200 0.793583230 0.665190130 0.579528700 0.795985110 0.562913830 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) 0.84794208 0.30671945 0.06342395 0.84803803 0.38509650 0.44482472 0.09777800 0.30674411 0.19329465 0.09790608 0.38303138 0.31809411 0.85348630 0.54066507 0.43510945 0.10290691 0.53710941 0.30866844 0.84992737 0.45822303 0.06465993 0.84436288 0.22887921 0.44199153 0.09897368 0.45822518 0.19313586 0.09439401 0.22821827 0.31424098 0.34506516 0.65693912 0.52125248 0.84787027 0.30735351 0.56424717 0.84914389 0.38316298 0.93908093 0.09806999 0.30748326 0.69314219 0.09896174 0.38538298 0.81205354 0.85022380 0.53693394 0.94888525 0.09893922 0.54063784 0.82263766 0.84970006 0.46387640 0.56316591 0.84431547 0.22812755 0.94268215 0.09866483 0.46410104 0.69326687 0.09435508 0.22889729 0.81493193 0.34773468 0.30663940 0.06350347 0.34828000 0.38495866 0.44448837 0.59782106 0.30662943 0.19311554 0.59838826 0.38294343 0.31771028 0.35527137 0.53880429 0.43274146 0.60563587 0.53686319 0.30713973 0.34863698 0.45784352 0.06580323 0.34452796 0.22883046 0.44195143 0.60016829 0.45800094 0.19203138 0.59445260 0.22814080 0.31407619 0.34806702 0.30730950 0.56414686 0.34849113 0.38305122 0.93932731 0.59795869 0.30741849 0.69330893 0.59878879 0.38516692 0.81265995 0.34762545 0.53648676 0.95035428 0.59726817 0.53860047 0.82498909 0.34899034 0.46330540 0.56390996 0.34419858 0.22807806 0.94278876 0.59949129 0.46345943 0.69273459 0.59427779 0.22888169 0.81504166 0.60333763 0.65773101 0.74129341 0.36194985 0.59295134 0.51802459 0.11130650 0.58958369 0.21308879 0.33363142 0.17768185 0.54154940 0.08340778 0.17656886 0.21601372 0.36096861 0.58862633 0.04622468 0.11128313 0.59640565 0.74262229 0.33335973 0.17644488 0.04105505 0.08360596 0.17787244 0.71495212 0.84291453 0.59563112 0.51767080 0.61363041 0.58896436 0.21084340 0.83352503 0.17777404 0.54171756 0.58352276 0.17644730 0.21595490 0.86177711 0.58937640 0.04430278 0.59207611 0.59361214 0.74307404 0.83356418 0.17652188 0.04101546 0.58354714 0.17787804 0.71503312 0.01156085 0.59307582 0.15276423 0.93283323 0.17450690 0.60188139 0.18239352 0.17310787 0.15580641 0.26138803 0.59322630 0.10619997 0.01451428 0.62134207 0.74091073 0.93249795 0.17316959 0.10131187 0.18294312 0.17453601 0.65485103 0.93973508 0.62099509 0.51764356 0.51238705 0.59291737 0.15179713 0.43286328 0.17439354 0.60174783 0.68247818 0.17304638 0.15570961 0.76181525 0.59330835 0.10462407 0.43236692 0.17304195 0.10126630 0.68289864 0.17459426 0.65491592 0.45737894 0.72469455 0.64045536 0.46742913 0.68386281 0.63467216 0.80667026 0.67209259 0.72114650 0.39091283 0.68038843 0.38822737 0.56221817 0.68098295 0.87532129 0.13990800 0.67029225 0.53584633 0.42481420 0.79358323 0.66519013 0.57952870 0.79598511 0.56291383 position of ions in cartesian coordinates (Angst): 6.49786495 7.76803813 0.68734184 6.49860023 9.75303098 4.82068115 0.74928259 7.76866268 2.09478438 0.75026408 9.70072934 3.44726857 6.54035087 13.69299170 4.71539424 0.78858594 13.60294034 3.34512014 6.51307843 11.60504810 0.70073647 6.47043719 5.79664065 4.78997713 0.75844521 11.60510255 2.09306353 0.72335074 5.77990155 3.40551120 2.64426883 16.63777154 5.64894865 6.49731467 7.78409646 6.11489329 6.50707454 9.70406226 10.17706420 0.75152014 7.78738254 7.51176213 0.75835371 9.76028643 8.80043535 6.51535000 13.59849635 10.28331616 0.75818114 13.69230206 8.91513821 6.51133653 11.74822648 6.10317539 6.47007388 5.77760396 10.21609156 0.75607846 11.75391576 7.51311332 0.72305241 5.79709855 8.83162921 2.66472563 7.76601077 0.68820362 2.66890447 9.74954001 4.81703603 4.58116256 7.76575827 2.09284332 4.58550908 9.69850190 3.44310891 2.72248004 13.64586521 4.68973171 4.64104824 13.59670452 3.32855311 2.67164004 11.59543656 0.71312671 2.64015221 5.79540600 4.78954255 4.59914962 11.59942341 2.08109399 4.55534972 5.77793953 3.40372533 2.66727238 7.78298186 6.11380620 2.67052238 9.70123181 10.17973428 4.58221724 7.78574216 7.51356913 4.58857838 9.75481445 8.80700717 2.66388859 13.58717098 10.29923642 4.57692571 13.64070322 8.94062127 2.67434787 11.73376522 6.11123885 2.63762814 5.77635056 10.21724692 4.59396170 11.73766622 7.50734486 4.55401013 5.79670346 8.83281838 4.62343659 16.65782711 8.03358942 2.77365790 15.01720423 5.61396717 0.85295284 14.93191445 2.30929862 2.55665093 4.50000607 5.86891165 0.63916216 4.47181826 2.34099685 2.76613856 14.90766816 0.50094888 0.85277375 15.10468877 8.04799084 2.55456895 4.46867832 0.44492425 0.64068083 4.50483299 7.74812201 6.45933833 15.08507287 5.61013305 4.70231119 14.91622917 2.28496475 6.38738566 4.50234089 5.87073404 4.47159326 4.46873961 2.34035940 6.60388417 14.92666458 0.48012075 4.53713844 15.03393978 8.05288657 6.38768567 4.47062844 0.44449520 4.47178009 4.50497482 7.74899983 0.08859195 15.02035683 1.65554568 7.14839432 4.41959665 6.52274511 1.39769978 4.38416454 1.68851457 2.00304261 15.02416792 1.15091669 0.11122438 15.73623353 8.02944222 7.14582504 4.38572767 1.09794308 1.40191142 4.42033390 7.09679087 7.20128389 15.72744585 5.60983785 3.92647320 15.01634390 1.64506497 3.31707460 4.41672567 6.52129769 5.22989854 4.38260723 1.68746553 5.83786644 15.02624593 1.13383825 3.31327094 4.38249503 1.09744922 5.23312057 4.42180915 7.09749410 3.50494056 18.35375911 6.94078125 3.58195617 17.31964630 6.87810721 6.18159487 17.02155135 7.81525212 2.99560411 17.23165346 4.20732095 4.30833406 17.24671039 9.48608440 1.07212899 16.97595558 5.80710600 3.25539370 20.09844760 7.20883839 4.44098638 20.15927809 6.10044353 -------------------------------------------------------------------------------------------------------- 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 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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 2354 Maximum index for augmentation-charges 4217 (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) : 0.2088253E+04 (-0.1160638E+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 = 21728.62290307 -Hartree energ DENC = -35912.43213936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69111534 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00331033 eigenvalues EBANDS = -537.72003920 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.25250307 eV energy without entropy = 2088.24919274 energy(sigma->0) = 2088.25139963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229535E+04 (-0.2142095E+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 = 21728.62290307 -Hartree energ DENC = -35912.43213936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69111534 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00656444 eigenvalues EBANDS = -2767.25853005 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.28273368 eV energy without entropy = -141.28929812 energy(sigma->0) = -141.28492182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3206378E+03 (-0.3170428E+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 = 21728.62290307 -Hartree energ DENC = -35912.43213936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69111534 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00309784 eigenvalues EBANDS = -3087.88662561 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.92049152 eV energy without entropy = -461.91739367 energy(sigma->0) = -461.91945890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1342134E+02 (-0.1319693E+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 = 21728.62290307 -Hartree energ DENC = -35912.43213936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69111534 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00425261 eigenvalues EBANDS = -3101.30680813 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.34182880 eV energy without entropy = -475.33757619 energy(sigma->0) = -475.34041126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5013776E+00 (-0.5010535E+00) number of electron 325.9999859 magnetization augmentation part 12.3761314 magnetization Broyden mixing: rms(total) = 0.43501E+01 rms(broyden)= 0.43471E+01 rms(prec ) = 0.45595E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -35912.43213936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69111534 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00656635 eigenvalues EBANDS = -3101.80587195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.84320637 eV energy without entropy = -475.83664001 energy(sigma->0) = -475.84101758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1704260E+02 (-0.2410071E+02) number of electron 325.9999852 magnetization augmentation part 7.8900116 magnetization Broyden mixing: rms(total) = 0.41078E+01 rms(broyden)= 0.41059E+01 rms(prec ) = 0.44998E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5405 0.5405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36296.02830126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16850263 PAW double counting = 19956.59665129 -19288.28938108 entropy T*S EENTRO = 0.05184753 eigenvalues EBANDS = -2721.80469880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.80060241 eV energy without entropy = -458.85244994 energy(sigma->0) = -458.81788492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1772 total energy-change (2. order) : 0.8875573E+01 (-0.4159194E+01) number of electron 325.9999892 magnetization augmentation part 9.4025527 magnetization Broyden mixing: rms(total) = 0.19822E+01 rms(broyden)= 0.19798E+01 rms(prec ) = 0.20794E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7730 1.1537 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36337.59020115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54142383 PAW double counting = 23606.04208783 -22935.66257764 entropy T*S EENTRO = -0.02947452 eigenvalues EBANDS = -2671.73106536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.92502973 eV energy without entropy = -449.89555521 energy(sigma->0) = -449.91520489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.4490221E+01 (-0.8259562E+00) number of electron 325.9999889 magnetization augmentation part 9.5227705 magnetization Broyden mixing: rms(total) = 0.11441E+01 rms(broyden)= 0.11439E+01 rms(prec ) = 0.12455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1227 0.4310 0.9313 2.0060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36380.42045876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.07675444 PAW double counting = 29038.57005712 -28368.92579270 entropy T*S EENTRO = -0.00997606 eigenvalues EBANDS = -2628.23017026 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43480894 eV energy without entropy = -445.42483287 energy(sigma->0) = -445.43148358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2116 total energy-change (2. order) :-0.1214719E+01 (-0.2649551E+01) number of electron 325.9999872 magnetization augmentation part 8.8886756 magnetization Broyden mixing: rms(total) = 0.10095E+01 rms(broyden)= 0.10017E+01 rms(prec ) = 0.10494E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9189 2.0106 0.9616 0.4023 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36416.34173810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.57752643 PAW double counting = 34746.30166745 -34077.78305970 entropy T*S EENTRO = 0.02741275 eigenvalues EBANDS = -2598.93611379 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.64952767 eV energy without entropy = -446.67694042 energy(sigma->0) = -446.65866526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.5330724E+00 (-0.1496227E+00) number of electron 325.9999873 magnetization augmentation part 8.8520900 magnetization Broyden mixing: rms(total) = 0.91132E+00 rms(broyden)= 0.91106E+00 rms(prec ) = 0.95887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9698 1.7711 0.9728 0.4401 0.8326 0.8326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36416.33519667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70863023 PAW double counting = 34877.66813046 -34208.95138147 entropy T*S EENTRO = 0.02869021 eigenvalues EBANDS = -2598.74010533 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11645529 eV energy without entropy = -446.14514550 energy(sigma->0) = -446.12601869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1188658E+01 (-0.1782884E+00) number of electron 325.9999875 magnetization augmentation part 8.9643790 magnetization Broyden mixing: rms(total) = 0.58032E+00 rms(broyden)= 0.58004E+00 rms(prec ) = 0.61840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0937 1.6752 1.6752 1.3352 0.8828 0.4486 0.5453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36409.88260700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.81785705 PAW double counting = 33981.02494959 -33311.54830113 entropy T*S EENTRO = 0.00327053 eigenvalues EBANDS = -2603.84774316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.92779685 eV energy without entropy = -444.93106738 energy(sigma->0) = -444.92888702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1667051E+00 (-0.5809359E+00) number of electron 325.9999892 magnetization augmentation part 9.6760652 magnetization Broyden mixing: rms(total) = 0.12037E+01 rms(broyden)= 0.11937E+01 rms(prec ) = 0.13166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 2.3505 1.0871 1.0871 0.8372 0.8372 0.4243 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36419.42809785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.83393168 PAW double counting = 33879.30396444 -33209.36691152 entropy T*S EENTRO = -0.02228520 eigenvalues EBANDS = -2594.58647061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76109178 eV energy without entropy = -444.73880658 energy(sigma->0) = -444.75366338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2338470E+00 (-0.9885128E+00) number of electron 325.9999877 magnetization augmentation part 9.0120766 magnetization Broyden mixing: rms(total) = 0.37661E+00 rms(broyden)= 0.35422E+00 rms(prec ) = 0.39354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9281 2.3747 1.1485 1.1485 0.7368 0.7368 0.4504 0.5780 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36420.38198131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96234372 PAW double counting = 34681.15530410 -34011.51383201 entropy T*S EENTRO = 0.00491076 eigenvalues EBANDS = -2594.25876732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52724478 eV energy without entropy = -444.53215554 energy(sigma->0) = -444.52888170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.6496995E-02 (-0.1202830E-01) number of electron 325.9999876 magnetization augmentation part 8.9913283 magnetization Broyden mixing: rms(total) = 0.34287E+00 rms(broyden)= 0.34187E+00 rms(prec ) = 0.38264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9432 2.3412 1.1553 1.1553 0.7798 0.7798 0.7605 0.7605 0.4224 0.3344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36423.19539352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91599401 PAW double counting = 34690.76900487 -34021.12124253 entropy T*S EENTRO = 0.02083098 eigenvalues EBANDS = -2591.41471887 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52074779 eV energy without entropy = -444.54157877 energy(sigma->0) = -444.52769145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1229780E+00 (-0.1927040E-02) number of electron 325.9999879 magnetization augmentation part 9.0848589 magnetization Broyden mixing: rms(total) = 0.14600E+00 rms(broyden)= 0.14522E+00 rms(prec ) = 0.16340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0269 2.3806 1.5782 1.5782 0.9144 0.9144 0.7831 0.7831 0.5846 0.4291 0.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36427.49317172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93758246 PAW double counting = 34695.79671230 -34026.12207699 entropy T*S EENTRO = -0.02673492 eigenvalues EBANDS = -2586.99485824 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39776983 eV energy without entropy = -444.37103491 energy(sigma->0) = -444.38885819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3135147E-02 (-0.1242463E-02) number of electron 325.9999880 magnetization augmentation part 9.1252856 magnetization Broyden mixing: rms(total) = 0.71902E-01 rms(broyden)= 0.70938E-01 rms(prec ) = 0.78709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 2.5797 1.7888 1.7888 0.9860 0.9860 0.7923 0.7923 0.7504 0.7504 0.4283 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36432.23508719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03980923 PAW double counting = 34771.63764469 -34101.98985580 entropy T*S EENTRO = -0.02814441 eigenvalues EBANDS = -2582.33004878 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40090498 eV energy without entropy = -444.37276057 energy(sigma->0) = -444.39152351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1300829E-01 (-0.7265723E-02) number of electron 325.9999881 magnetization augmentation part 9.1655955 magnetization Broyden mixing: rms(total) = 0.53541E-01 rms(broyden)= 0.51729E-01 rms(prec ) = 0.56673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1162 2.4672 2.1714 1.5879 1.5879 0.8429 0.8429 0.9149 0.9149 0.6561 0.6561 0.4283 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36438.89708006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21169457 PAW double counting = 34872.86767185 -34203.25300779 entropy T*S EENTRO = -0.01876263 eigenvalues EBANDS = -2575.82920650 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41391327 eV energy without entropy = -444.39515064 energy(sigma->0) = -444.40765906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.5592535E-02 (-0.3861974E-03) number of electron 325.9999881 magnetization augmentation part 9.1553394 magnetization Broyden mixing: rms(total) = 0.27372E-01 rms(broyden)= 0.27367E-01 rms(prec ) = 0.30025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0772 2.5881 1.9446 1.5489 1.5489 1.0081 1.0081 0.8374 0.8374 0.6402 0.6402 0.6496 0.4283 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36440.14458908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23101866 PAW double counting = 34880.08312914 -34210.47855184 entropy T*S EENTRO = -0.01906034 eigenvalues EBANDS = -2574.59622963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41950580 eV energy without entropy = -444.40044546 energy(sigma->0) = -444.41315236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2829071E-03 (-0.1300515E-03) number of electron 325.9999880 magnetization augmentation part 9.1496466 magnetization Broyden mixing: rms(total) = 0.14313E-01 rms(broyden)= 0.14287E-01 rms(prec ) = 0.16049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 2.5233 2.1596 1.5676 1.5676 1.0311 1.0311 1.1223 1.1223 0.7840 0.7840 0.6546 0.6546 0.4283 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36441.07958461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26122673 PAW double counting = 34897.13499824 -34227.54269093 entropy T*S EENTRO = -0.01970867 eigenvalues EBANDS = -2573.67880675 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41978871 eV energy without entropy = -444.40008004 energy(sigma->0) = -444.41321916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1072642E-02 (-0.3895062E-04) number of electron 325.9999880 magnetization augmentation part 9.1475706 magnetization Broyden mixing: rms(total) = 0.84301E-02 rms(broyden)= 0.84109E-02 rms(prec ) = 0.98189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 2.5035 2.1517 1.5433 1.5433 1.5576 1.5576 0.9684 0.8942 0.8942 0.7907 0.7907 0.6484 0.6484 0.4283 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36442.14114445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28035368 PAW double counting = 34899.56534492 -34229.97528551 entropy T*S EENTRO = -0.01996267 eigenvalues EBANDS = -2572.63494460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42086135 eV energy without entropy = -444.40089869 energy(sigma->0) = -444.41420713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.8744884E-03 (-0.1849732E-04) number of electron 325.9999880 magnetization augmentation part 9.1457413 magnetization Broyden mixing: rms(total) = 0.59014E-02 rms(broyden)= 0.58769E-02 rms(prec ) = 0.66972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2141 3.2906 2.5326 1.8670 1.8670 1.2061 1.2061 0.9210 0.9210 0.9851 0.9851 0.7869 0.7869 0.6589 0.6589 0.4283 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36442.79839318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28982896 PAW double counting = 34895.42985795 -34225.84039119 entropy T*S EENTRO = -0.02033798 eigenvalues EBANDS = -2571.98707769 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42173584 eV energy without entropy = -444.40139786 energy(sigma->0) = -444.41495652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1015808E-02 (-0.2108092E-04) number of electron 325.9999881 magnetization augmentation part 9.1502153 magnetization Broyden mixing: rms(total) = 0.14708E-01 rms(broyden)= 0.14680E-01 rms(prec ) = 0.16324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1802 3.0055 2.3362 1.7745 1.7745 1.5407 1.1468 1.1468 1.0272 1.0272 0.7933 0.7933 0.8176 0.8176 0.6556 0.6556 0.4283 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36443.66238624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29381778 PAW double counting = 34891.44315216 -34221.85492692 entropy T*S EENTRO = -0.01960413 eigenvalues EBANDS = -2571.12758159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42275165 eV energy without entropy = -444.40314752 energy(sigma->0) = -444.41621694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.5838870E-04 (-0.1432924E-04) number of electron 325.9999880 magnetization augmentation part 9.1447583 magnetization Broyden mixing: rms(total) = 0.26755E-02 rms(broyden)= 0.23627E-02 rms(prec ) = 0.26824E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 2.9483 2.0880 1.8936 1.8936 1.3638 1.3638 1.1532 0.9626 0.9626 0.8932 0.8932 0.7721 0.7721 0.3237 0.4283 0.7426 0.6521 0.6521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36443.73430125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29833559 PAW double counting = 34894.64352104 -34225.05870580 entropy T*S EENTRO = -0.02074193 eigenvalues EBANDS = -2571.05557820 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42269326 eV energy without entropy = -444.40195133 energy(sigma->0) = -444.41577928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3078901E-03 (-0.3585104E-05) number of electron 325.9999880 magnetization augmentation part 9.1444267 magnetization Broyden mixing: rms(total) = 0.20016E-02 rms(broyden)= 0.19912E-02 rms(prec ) = 0.22922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 2.9440 2.7156 2.7156 1.7539 1.7539 1.2371 1.2371 1.0345 1.0345 1.0641 0.3237 0.4283 0.8891 0.8891 0.8025 0.8025 0.7890 0.6522 0.6522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36443.89626839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30075738 PAW double counting = 34896.63330969 -34227.04899767 entropy T*S EENTRO = -0.02074071 eigenvalues EBANDS = -2570.89583873 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42300115 eV energy without entropy = -444.40226044 energy(sigma->0) = -444.41608758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5923443E-03 (-0.1211579E-04) number of electron 325.9999880 magnetization augmentation part 9.1410550 magnetization Broyden mixing: rms(total) = 0.56644E-02 rms(broyden)= 0.56269E-02 rms(prec ) = 0.62117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 3.5322 2.6851 2.1405 2.1405 1.5748 1.5748 1.0142 1.0142 1.2316 1.2316 0.8907 0.8907 0.9092 0.7812 0.7812 0.3237 0.4283 0.6528 0.6528 0.6446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36444.60814671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31097634 PAW double counting = 34903.45052933 -34233.86880479 entropy T*S EENTRO = -0.02128058 eigenvalues EBANDS = -2570.19164437 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42359350 eV energy without entropy = -444.40231292 energy(sigma->0) = -444.41649997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1488 total energy-change (2. order) :-0.1026927E-03 (-0.2696396E-05) number of electron 325.9999880 magnetization augmentation part 9.1435235 magnetization Broyden mixing: rms(total) = 0.96779E-03 rms(broyden)= 0.86974E-03 rms(prec ) = 0.94359E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 5.3222 2.7024 2.2825 1.9127 1.9127 1.4143 1.4143 1.0793 1.0793 0.9592 0.9592 0.9554 0.9435 0.9435 0.7879 0.7879 0.3237 0.4283 0.6499 0.6499 0.6726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36444.78356476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30697749 PAW double counting = 34899.85616410 -34230.27289707 entropy T*S EENTRO = -0.02079932 eigenvalues EBANDS = -2570.01435391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42369619 eV energy without entropy = -444.40289687 energy(sigma->0) = -444.41676308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8687908E-04 (-0.3028618E-05) number of electron 325.9999880 magnetization augmentation part 9.1438472 magnetization Broyden mixing: rms(total) = 0.76285E-03 rms(broyden)= 0.76117E-03 rms(prec ) = 0.80644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 5.5891 2.7411 2.2508 1.9657 1.9657 1.3886 1.3886 1.0589 1.0589 0.9550 0.9550 1.0708 0.9338 0.9338 0.7880 0.7880 0.3237 0.4283 0.6496 0.6496 0.6237 0.6237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36444.94565981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30709832 PAW double counting = 34898.34195116 -34228.75822784 entropy T*S EENTRO = -0.02081836 eigenvalues EBANDS = -2569.85290380 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42378307 eV energy without entropy = -444.40296470 energy(sigma->0) = -444.41684361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1586955E-04 (-0.3728303E-06) number of electron 325.9999880 magnetization augmentation part 9.1439444 magnetization Broyden mixing: rms(total) = 0.50282E-03 rms(broyden)= 0.50129E-03 rms(prec ) = 0.54275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 5.7864 2.6719 2.3346 2.3346 1.5945 1.5945 1.6419 1.0195 1.0195 1.1312 1.1312 0.9311 0.9311 0.3237 0.4283 0.7884 0.7884 0.8923 0.8923 0.9246 0.6507 0.6507 0.6560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36444.97690352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30716514 PAW double counting = 34897.97709657 -34228.39293142 entropy T*S EENTRO = -0.02079411 eigenvalues EBANDS = -2569.82220886 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42379894 eV energy without entropy = -444.40300482 energy(sigma->0) = -444.41686757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2532130E-04 (-0.7829226E-06) number of electron 325.9999880 magnetization augmentation part 9.1446232 magnetization Broyden mixing: rms(total) = 0.16341E-02 rms(broyden)= 0.16272E-02 rms(prec ) = 0.18176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 6.4456 2.8071 2.4110 2.4110 1.6105 1.6105 1.4833 1.4833 1.0061 1.0061 1.0926 1.0926 0.9493 0.9493 0.3237 0.4283 0.7883 0.7883 0.8999 0.8999 0.6492 0.6492 0.8291 0.7025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36444.99520169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30574716 PAW double counting = 34896.20516664 -34226.61969054 entropy T*S EENTRO = -0.02066925 eigenvalues EBANDS = -2569.80395385 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42382426 eV energy without entropy = -444.40315501 energy(sigma->0) = -444.41693451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1288555E-04 (-0.1674763E-06) number of electron 325.9999880 magnetization augmentation part 9.1442268 magnetization Broyden mixing: rms(total) = 0.65145E-03 rms(broyden)= 0.64681E-03 rms(prec ) = 0.72029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 6.9613 2.9740 2.6982 1.9786 1.9786 1.5536 1.5536 1.2923 1.2923 0.9936 0.9936 1.0788 1.0788 0.9762 0.9762 0.3237 0.4283 0.7886 0.7886 0.8845 0.8845 0.6495 0.6495 0.7877 0.6893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36445.00756979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30551784 PAW double counting = 34895.66662831 -34226.08100638 entropy T*S EENTRO = -0.02076187 eigenvalues EBANDS = -2569.79142254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42383714 eV energy without entropy = -444.40307527 energy(sigma->0) = -444.41691652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.9858675E-05 (-0.6504203E-07) number of electron 325.9999880 magnetization augmentation part 9.1442268 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21728.62290307 -Hartree energ DENC = -36445.01564690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30538941 PAW double counting = 34895.70023954 -34226.11455539 entropy T*S EENTRO = -0.02079658 eigenvalues EBANDS = -2569.78325436 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42384700 eV energy without entropy = -444.40305043 energy(sigma->0) = -444.41691481 -------------------------------------------------------------------------------------------------------- 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 -89.5810 2 -89.6292 3 -89.5809 4 -89.5948 5 -89.7190 6 -89.7404 7 -89.4546 8 -89.9257 9 -89.4604 10 -89.9180 11 -90.5583 12 -89.5555 13 -89.5962 14 -89.5573 15 -89.6333 16 -89.7194 17 -89.7251 18 -89.5690 19 -89.9177 20 -89.5735 21 -89.9263 22 -89.5779 23 -89.6360 24 -89.5792 25 -89.5943 26 -89.8687 27 -89.6948 28 -89.4370 29 -89.9265 30 -89.4417 31 -89.9169 32 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----------------------------------------------------------------------------------- 6.49786 7.76804 0.68734 -0.000024 0.002909 0.002486 6.49860 9.75303 4.82068 -0.003523 -0.003838 -0.007780 0.74928 7.76866 2.09478 -0.000739 -0.000277 -0.001427 0.75026 9.70073 3.44727 -0.003984 -0.009012 0.006491 6.54035 13.69299 4.71539 -0.005531 -0.035670 -0.032163 0.78859 13.60294 3.34512 0.009154 0.001715 0.011131 6.51308 11.60505 0.70074 -0.003691 -0.021402 0.010458 6.47044 5.79664 4.78998 0.002576 0.000753 -0.000406 0.75845 11.60510 2.09306 0.009335 -0.009880 -0.003940 0.72335 5.77990 3.40551 0.001992 0.004143 0.000630 2.64427 16.63777 5.64895 0.022051 0.049998 -0.038729 6.49731 7.78410 6.11489 0.003867 0.000831 0.004347 6.50707 9.70406 10.17706 0.002868 -0.009554 -0.010436 0.75152 7.78738 7.51176 0.000305 -0.002926 -0.004364 0.75835 9.76029 8.80044 0.001646 -0.008033 0.014260 6.51535 13.59850 10.28332 -0.005042 0.001924 -0.000345 0.75818 13.69230 8.91514 -0.005492 0.035803 -0.013129 6.51134 11.74823 6.10318 -0.002286 0.000944 0.007361 6.47007 5.77760 10.21609 0.004243 0.004776 -0.000830 0.75608 11.75392 7.51311 -0.000565 0.004890 -0.000238 0.72305 5.79710 8.83163 0.002560 0.000107 0.001035 2.66473 7.76601 0.68820 0.000104 -0.001645 0.005030 2.66890 9.74954 4.81704 0.002370 -0.012293 -0.017912 4.58116 7.76576 2.09284 0.002816 0.005764 -0.003421 4.58551 9.69850 3.44311 0.007334 -0.001972 0.002689 2.72248 13.64587 4.68973 0.003521 -0.023069 -0.006685 4.64105 13.59670 3.32855 -0.016526 0.011722 0.012924 2.67164 11.59544 0.71313 0.007818 -0.001161 -0.000062 2.64015 5.79541 4.78954 0.000748 -0.001133 -0.002014 4.59915 11.59942 2.08109 -0.005855 0.000117 0.003890 4.55535 5.77794 3.40373 0.001303 0.001714 0.001561 2.66727 7.78298 6.11381 -0.000118 -0.008159 0.006963 2.67052 9.70123 10.17973 -0.002050 -0.003458 -0.007178 4.58222 7.78574 7.51357 0.000723 -0.004444 -0.009049 4.58858 9.75481 8.80701 0.000748 -0.005065 0.013578 2.66389 13.58717 10.29924 0.004449 0.007128 -0.006507 4.57693 13.64070 8.94062 -0.003098 -0.008412 0.012416 2.67435 11.73377 6.11124 0.002044 0.010924 0.001881 2.63763 5.77635 10.21725 0.002546 0.001521 -0.000236 4.59396 11.73767 7.50734 0.003239 0.004816 -0.003572 4.55401 5.79670 8.83282 -0.001541 -0.003176 0.004410 4.62344 16.65783 8.03359 -0.031427 0.013008 0.036086 2.77366 15.01720 5.61397 0.024243 0.037876 0.007987 0.85295 14.93191 2.30930 -0.006648 -0.007673 0.001835 2.55665 4.50001 5.86891 0.001694 0.000516 0.002608 0.63916 4.47182 2.34100 0.002399 0.002243 -0.001705 2.76614 14.90767 0.50095 0.007057 -0.006285 -0.001199 0.85277 15.10469 8.04799 0.136337 -0.155455 0.023971 2.55457 4.46868 0.44492 0.002991 0.000950 0.000024 0.64068 4.50483 7.74812 0.001481 0.002428 -0.001495 6.45934 15.08507 5.61013 0.069712 0.097708 0.014052 4.70231 14.91623 2.28496 0.003008 -0.010472 0.003824 6.38739 4.50234 5.87073 0.002317 0.000735 0.001537 4.47159 4.46874 2.34036 0.003002 0.004212 -0.000238 6.60388 14.92666 0.48012 0.010172 -0.004822 -0.008396 4.53714 15.03394 8.05289 -0.021679 0.058401 -0.015691 6.38769 4.47063 0.44450 0.002757 0.002703 0.000526 4.47178 4.50497 7.74900 0.001990 -0.001646 -0.001920 0.08859 15.02036 1.65555 -0.002619 0.012625 -0.001399 7.14839 4.41960 6.52275 0.001121 -0.000887 -0.001300 1.39770 4.38416 1.68851 0.000855 0.001290 0.001785 2.00304 15.02417 1.15092 -0.004946 -0.000536 0.000733 0.11122 15.73623 8.02944 -0.163009 0.119725 0.001667 7.14583 4.38573 1.09794 0.000151 0.000084 -0.001725 1.40191 4.42033 7.09679 0.001649 0.000468 0.000923 7.20128 15.72745 5.60984 -0.076326 -0.055504 -0.003573 3.92647 15.01634 1.64506 0.002960 0.006665 0.003338 3.31707 4.41673 6.52130 0.001833 0.000917 -0.000271 5.22990 4.38261 1.68747 -0.000415 0.000262 0.001597 5.83787 15.02625 1.13384 -0.007483 0.007662 0.002888 3.31327 4.38250 1.09745 0.000550 0.000334 -0.001708 5.23312 4.42181 7.09749 0.001376 -0.001092 0.000434 3.50494 18.35376 6.94078 -0.025897 0.105348 0.011821 3.58196 17.31965 6.87811 0.018634 -0.172082 -0.005334 6.18159 17.02155 7.81525 -0.001238 -0.003317 -0.015374 2.99560 17.23165 4.20732 0.032598 -0.041646 0.042721 4.30833 17.24671 9.48608 0.002904 -0.044663 -0.034327 1.07213 16.97596 5.80711 -0.063364 -0.003287 0.008999 3.25539 20.09845 7.20884 0.029923 0.001564 -0.031399 4.44099 20.15928 6.10044 0.001038 0.053723 0.004581 ----------------------------------------------------------------------------------- total drift: -0.033852 -0.030795 -0.010202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4238470027 eV energy without entropy= -444.4030504253 energy(sigma->0) = -444.41691481 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.061 1.708 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 0.929 0.151 1.788 7 0.725 0.941 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.954 0.484 2.065 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.060 1.708 16 0.709 0.930 0.151 1.790 17 0.705 0.924 0.162 1.791 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.700 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 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 1.716 26 0.704 0.918 0.165 1.787 27 0.709 0.929 0.152 1.790 28 0.725 0.942 0.060 1.726 29 0.706 0.915 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 0.924 0.061 1.708 36 0.709 0.930 0.152 1.792 37 0.704 0.919 0.166 1.790 38 0.724 0.922 0.056 1.702 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 0.953 0.484 2.064 43 1.236 2.975 0.005 4.216 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 4.187 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 4.187 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 2.977 0.005 4.217 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 0.149 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 0.136 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 2.264 0.008 3.231 75 1.472 3.754 0.005 5.231 76 1.474 3.749 0.006 5.229 77 1.474 3.750 0.006 5.229 78 1.472 3.755 0.005 5.232 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.40 5.00 177.22 total amount of memory used by VASP MPI-rank0 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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): 797.114 User time (sec): 795.154 System time (sec): 1.960 Elapsed time (sec): 797.215 Maximum memory used (kb): 1588888. Average memory used (kb): N/A Minor page faults: 179357 Major page faults: 0 Voluntary context switches: 8541