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 20:17:22 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.861 0.543 0.439- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37 7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.352 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.78 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.38 27 0.609 0.541 0.311- 52 1.67 26 2.37 30 2.38 5 2.38 28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40 38 0.351 0.464 0.560- 23 2.36 26 2.38 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.588 0.663 0.746- 75 1.59 77 1.60 56 1.67 74 1.69 43 0.338 0.592 0.525- 26 1.62 11 1.71 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.110 0.604 0.780- 63 1.00 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.539- 66 0.99 5 1.64 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.02 16 1.67 56 0.594 0.597 0.744- 37 1.62 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.01 63 0.112 0.626 0.702- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.950 0.622 0.531- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.437 0.753 0.654- 79 0.99 74 0.442 0.689 0.646- 42 1.69 11 1.73 75 0.784 0.681 0.719- 42 1.59 76 0.266 0.683 0.393- 11 1.62 77 0.546 0.679 0.885- 42 1.60 78 0.141 0.662 0.585- 11 1.78 79 0.437 0.792 0.659- 73 0.99 80 0.552 0.660 0.452- 11 1.69 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849632780 0.307913330 0.062591330 0.850227020 0.385237340 0.444403870 0.099560300 0.307623600 0.192628650 0.099839170 0.383582000 0.317919010 0.860567590 0.542632700 0.439487530 0.104268870 0.537932620 0.305013720 0.848695090 0.458908950 0.066139170 0.845904080 0.229959970 0.442274350 0.099772660 0.458734320 0.192907440 0.095651750 0.229181870 0.313646870 0.352315940 0.659087000 0.517164600 0.850101790 0.308178820 0.565175720 0.849776110 0.384525070 0.938696270 0.099968120 0.309585510 0.694603560 0.100740170 0.388285700 0.812748770 0.852148630 0.537662560 0.951152720 0.103372890 0.543370620 0.820747900 0.851194250 0.464296730 0.560590680 0.845987440 0.229267390 0.942590160 0.101361390 0.466893830 0.690576710 0.096219010 0.230462750 0.814944660 0.349528080 0.307945270 0.062665500 0.350012820 0.385430070 0.444146580 0.599586450 0.308089380 0.192542770 0.600390100 0.383994250 0.318368910 0.353265130 0.541216010 0.434748340 0.608543070 0.541459930 0.310789670 0.353426380 0.458797610 0.068618080 0.345551620 0.229773410 0.442117610 0.602830510 0.460696300 0.198302990 0.595802430 0.229656160 0.313874480 0.349147290 0.308160880 0.564534730 0.350829490 0.384753050 0.939666640 0.599324360 0.308713180 0.693567560 0.599975020 0.386822770 0.812309790 0.353719820 0.537061610 0.953469410 0.600711250 0.541621040 0.818968640 0.351425520 0.464347690 0.560322660 0.346223510 0.229264070 0.942736460 0.601073310 0.465088700 0.690935050 0.595995880 0.229975090 0.814596930 0.588008260 0.663028050 0.745543030 0.337767990 0.591971710 0.524562830 0.112935430 0.589517400 0.208353780 0.334888930 0.178219090 0.540389850 0.084595480 0.177447100 0.215921660 0.364051880 0.589312970 0.046912610 0.109978430 0.604497540 0.780110320 0.334861950 0.177761830 0.041070430 0.084961740 0.179935410 0.713888650 0.875250380 0.590818060 0.539427380 0.617000770 0.591329860 0.209748420 0.834632000 0.178497030 0.540767950 0.585010900 0.178020510 0.215846180 0.861289340 0.590054090 0.044348730 0.594142530 0.597213810 0.744355240 0.834873030 0.177756670 0.040894870 0.584819580 0.179164940 0.714325410 0.012498520 0.594281040 0.149033170 0.933779830 0.175283650 0.601009970 0.183595830 0.173877970 0.155800400 0.263597850 0.594186280 0.106779200 0.111543890 0.625832020 0.702199820 0.933890730 0.174061090 0.100972000 0.184523830 0.176033400 0.654179740 0.949693920 0.622453370 0.530860550 0.514719470 0.595637220 0.151834200 0.433957710 0.174738720 0.600563860 0.684014470 0.174400260 0.155731360 0.762205950 0.594701680 0.105733830 0.433859440 0.174222300 0.101215090 0.684140730 0.175572590 0.654304560 0.436927450 0.753070490 0.654056340 0.442463280 0.688998080 0.646019360 0.783983810 0.680927800 0.718978650 0.266408980 0.683123730 0.392806400 0.546467090 0.679051490 0.885269370 0.140908910 0.661657270 0.585329470 0.436830850 0.791923750 0.659424060 0.552294440 0.659664860 0.452396190 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) 0.84963278 0.30791333 0.06259133 0.85022702 0.38523734 0.44440387 0.09956030 0.30762360 0.19262865 0.09983917 0.38358200 0.31791901 0.86056759 0.54263270 0.43948753 0.10426887 0.53793262 0.30501372 0.84869509 0.45890895 0.06613917 0.84590408 0.22995997 0.44227435 0.09977266 0.45873432 0.19290744 0.09565175 0.22918187 0.31364687 0.35231594 0.65908700 0.51716460 0.85010179 0.30817882 0.56517572 0.84977611 0.38452507 0.93869627 0.09996812 0.30958551 0.69460356 0.10074017 0.38828570 0.81274877 0.85214863 0.53766256 0.95115272 0.10337289 0.54337062 0.82074790 0.85119425 0.46429673 0.56059068 0.84598744 0.22926739 0.94259016 0.10136139 0.46689383 0.69057671 0.09621901 0.23046275 0.81494466 0.34952808 0.30794527 0.06266550 0.35001282 0.38543007 0.44414658 0.59958645 0.30808938 0.19254277 0.60039010 0.38399425 0.31836891 0.35326513 0.54121601 0.43474834 0.60854307 0.54145993 0.31078967 0.35342638 0.45879761 0.06861808 0.34555162 0.22977341 0.44211761 0.60283051 0.46069630 0.19830299 0.59580243 0.22965616 0.31387448 0.34914729 0.30816088 0.56453473 0.35082949 0.38475305 0.93966664 0.59932436 0.30871318 0.69356756 0.59997502 0.38682277 0.81230979 0.35371982 0.53706161 0.95346941 0.60071125 0.54162104 0.81896864 0.35142552 0.46434769 0.56032266 0.34622351 0.22926407 0.94273646 0.60107331 0.46508870 0.69093505 0.59599588 0.22997509 0.81459693 0.58800826 0.66302805 0.74554303 0.33776799 0.59197171 0.52456283 0.11293543 0.58951740 0.20835378 0.33488893 0.17821909 0.54038985 0.08459548 0.17744710 0.21592166 0.36405188 0.58931297 0.04691261 0.10997843 0.60449754 0.78011032 0.33486195 0.17776183 0.04107043 0.08496174 0.17993541 0.71388865 0.87525038 0.59081806 0.53942738 0.61700077 0.59132986 0.20974842 0.83463200 0.17849703 0.54076795 0.58501090 0.17802051 0.21584618 0.86128934 0.59005409 0.04434873 0.59414253 0.59721381 0.74435524 0.83487303 0.17775667 0.04089487 0.58481958 0.17916494 0.71432541 0.01249852 0.59428104 0.14903317 0.93377983 0.17528365 0.60100997 0.18359583 0.17387797 0.15580040 0.26359785 0.59418628 0.10677920 0.11154389 0.62583202 0.70219982 0.93389073 0.17406109 0.10097200 0.18452383 0.17603340 0.65417974 0.94969392 0.62245337 0.53086055 0.51471947 0.59563722 0.15183420 0.43395771 0.17473872 0.60056386 0.68401447 0.17440026 0.15573136 0.76220595 0.59470168 0.10573383 0.43385944 0.17422230 0.10121509 0.68414073 0.17557259 0.65430456 0.43692745 0.75307049 0.65405634 0.44246328 0.68899808 0.64601936 0.78398381 0.68092780 0.71897865 0.26640898 0.68312373 0.39280640 0.54646709 0.67905149 0.88526937 0.14090891 0.66165727 0.58532947 0.43683085 0.79192375 0.65942406 0.55229444 0.65966486 0.45239619 position of ions in cartesian coordinates (Angst): 6.51082096 7.79827458 0.67831852 6.51537468 9.75659792 4.81612028 0.76294053 7.79093682 2.08756676 0.76507754 9.71467445 3.44537097 6.59461550 13.74282429 4.76284063 0.79902278 13.62378912 3.30551299 6.50363534 11.62241985 0.71676738 6.48224756 5.82401219 4.79304212 0.76456787 11.61799714 2.09058808 0.73298893 5.80430588 3.39907268 2.69983228 16.69216918 5.60464723 6.51441503 7.80499843 6.12495622 6.51191931 9.73855883 10.17289554 0.76606570 7.84062454 7.52759938 0.77198200 9.83380130 8.80796974 6.53010017 13.61694953 10.30788933 0.79215679 13.76151300 8.89465839 6.52278666 11.75887184 6.07526695 6.48288635 5.80647177 10.21509464 0.77674247 11.82464652 7.48395936 0.73733590 5.83674570 8.83176717 2.67846863 7.79908350 0.67912232 2.68218324 9.76147904 4.81333197 4.59469092 7.80273326 2.08663606 4.60084938 9.72511517 3.45024665 2.70710602 13.70694491 4.71148080 4.66332640 13.71312248 3.36810846 2.70834169 11.61960003 0.74363197 2.64799662 5.81928734 4.79134349 4.61955048 11.66768663 2.14906106 4.56569360 5.81631784 3.40153935 2.67555060 7.80454408 6.11800965 2.68844146 9.74433269 10.18341169 4.59268250 7.81853174 7.51637198 4.59766858 9.79675084 8.80321239 2.71059035 13.60172975 10.33299590 4.60331038 13.71720278 8.87537608 2.69300890 11.76016247 6.07236235 2.65314538 5.80638769 10.21668013 4.60608488 11.77892943 7.48784278 4.56717603 5.82439512 8.82799873 4.50596610 16.79198100 8.07964366 2.58834988 14.99239392 5.68482378 0.86543549 14.93023558 2.25798409 2.56628736 4.51361232 5.85634531 0.64826362 4.49406074 2.33999917 2.78976596 14.92505814 0.50840415 0.84277571 15.30962560 8.45425837 2.56608061 4.50203166 0.44509093 0.65107031 4.55708018 7.73659691 6.70713119 14.96317635 5.84591477 4.72813860 14.97613830 2.27309816 6.39586848 4.52065148 5.86044287 4.48299703 4.50858304 2.33918117 6.60014634 14.94382789 0.48061872 4.55297362 15.12515639 8.06677127 6.39771552 4.50190098 0.44318834 4.48153092 4.53756710 7.74133019 0.09577741 15.05088048 1.61511121 7.15564822 4.43926878 6.51330131 1.40691320 4.40366824 1.68844944 2.01997668 15.04848056 1.15719395 0.85477198 15.84994690 7.60992202 7.15649805 4.40830598 1.09425982 1.41402456 4.45825710 7.08951593 7.27759948 15.76437854 5.75307380 3.94434677 15.08522736 1.64546670 3.32546133 4.42546777 6.50846670 5.24167129 4.41689586 1.68770124 5.84086042 15.06153369 1.14586501 3.32470827 4.41238881 1.09689425 5.24263883 4.44658653 7.09086864 3.34821874 19.07241384 7.08817861 3.39064036 17.44970317 7.00107977 6.00774633 17.24531365 7.79175856 2.04151865 17.30092821 4.25694509 4.18763196 17.19779385 9.59389433 1.07979907 16.75726435 6.34336765 3.34747849 20.05641928 7.14634999 4.23228752 16.70680418 4.90273513 -------------------------------------------------------------------------------------------------------- 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 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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 2349 Maximum index for augmentation-charges 4213 (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) : 0.2096893E+04 (-0.1161126E+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 = 24105.47955176 -Hartree energ DENC = -38279.85251808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25147844 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00445802 eigenvalues EBANDS = -539.07690412 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.89341891 eV energy without entropy = 2096.88896089 energy(sigma->0) = 2096.89193290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2239836E+04 (-0.2149765E+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 = 24105.47955176 -Hartree energ DENC = -38279.85251808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25147844 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01448768 eigenvalues EBANDS = -2778.92293387 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.94258119 eV energy without entropy = -142.95706887 energy(sigma->0) = -142.94741041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3234956E+03 (-0.3201766E+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 = 24105.47955176 -Hartree energ DENC = -38279.85251808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25147844 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01521551 eigenvalues EBANDS = -3102.38883272 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.43818323 eV energy without entropy = -466.42296772 energy(sigma->0) = -466.43311139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1276895E+02 (-0.1271898E+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 = 24105.47955176 -Hartree energ DENC = -38279.85251808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25147844 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01617780 eigenvalues EBANDS = -3115.15682057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.20713337 eV energy without entropy = -479.19095557 energy(sigma->0) = -479.20174077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4600273E+00 (-0.4597900E+00) number of electron 325.9999778 magnetization augmentation part 12.2049611 magnetization Broyden mixing: rms(total) = 0.42721E+01 rms(broyden)= 0.42688E+01 rms(prec ) = 0.44554E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38279.85251808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25147844 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01620351 eigenvalues EBANDS = -3115.61682216 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.66716067 eV energy without entropy = -479.65095716 energy(sigma->0) = -479.66175950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3249970E+02 (-0.1424537E+02) number of electron 325.9999813 magnetization augmentation part 9.4495436 magnetization Broyden mixing: rms(total) = 0.27127E+01 rms(broyden)= 0.27108E+01 rms(prec ) = 0.27738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9086 0.9086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38684.98520569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48215872 PAW double counting = 19904.29808210 -19235.31647202 entropy T*S EENTRO = 0.00979191 eigenvalues EBANDS = -2698.01723725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.16745626 eV energy without entropy = -447.17724818 energy(sigma->0) = -447.17072023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1923008E+01 (-0.7521234E+01) number of electron 325.9999818 magnetization augmentation part 9.1031314 magnetization Broyden mixing: rms(total) = 0.13676E+01 rms(broyden)= 0.13658E+01 rms(prec ) = 0.14348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 1.1954 0.7924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38740.34955091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50455286 PAW double counting = 26891.44719683 -26222.51028875 entropy T*S EENTRO = -0.01464126 eigenvalues EBANDS = -2648.52915925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.09046453 eV energy without entropy = -449.07582326 energy(sigma->0) = -449.08558411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2416 total energy-change (2. order) : 0.2827894E+01 (-0.8194291E+00) number of electron 325.9999816 magnetization augmentation part 9.0869073 magnetization Broyden mixing: rms(total) = 0.85931E+00 rms(broyden)= 0.85758E+00 rms(prec ) = 0.91181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 1.4645 1.1557 0.5378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38747.98233619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04140087 PAW double counting = 30823.75090062 -30154.38911341 entropy T*S EENTRO = -0.02335355 eigenvalues EBANDS = -2641.02149438 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.26257008 eV energy without entropy = -446.23921653 energy(sigma->0) = -446.25478556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5619332E+00 (-0.1478416E+01) number of electron 325.9999814 magnetization augmentation part 9.4103010 magnetization Broyden mixing: rms(total) = 0.48558E+00 rms(broyden)= 0.48262E+00 rms(prec ) = 0.56286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1425 2.1850 0.9652 0.9652 0.4546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38767.47442142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.74679802 PAW double counting = 33180.52003703 -32511.03386944 entropy T*S EENTRO = -0.00691357 eigenvalues EBANDS = -2623.93755984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.82450326 eV energy without entropy = -446.81758969 energy(sigma->0) = -446.82219874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.8094015E+00 (-0.6494802E-01) number of electron 325.9999814 magnetization augmentation part 9.1979597 magnetization Broyden mixing: rms(total) = 0.33497E+00 rms(broyden)= 0.33261E+00 rms(prec ) = 0.36940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 2.2534 1.0786 1.0786 0.8608 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.78348598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50275503 PAW double counting = 34957.73691554 -34288.50226221 entropy T*S EENTRO = -0.05040376 eigenvalues EBANDS = -2599.28004630 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01510173 eV energy without entropy = -445.96469797 energy(sigma->0) = -445.99830047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1289510E+00 (-0.2577926E+00) number of electron 325.9999815 magnetization augmentation part 9.3242972 magnetization Broyden mixing: rms(total) = 0.41672E+00 rms(broyden)= 0.41427E+00 rms(prec ) = 0.48658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1027 2.3021 1.5135 0.9505 0.9505 0.5525 0.3474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38799.03348048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92989663 PAW double counting = 35004.31136143 -34335.02131565 entropy T*S EENTRO = 0.01622813 eigenvalues EBANDS = -2594.70816877 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.14405275 eV energy without entropy = -446.16028087 energy(sigma->0) = -446.14946212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1290187E+00 (-0.2009513E+00) number of electron 325.9999815 magnetization augmentation part 9.1347727 magnetization Broyden mixing: rms(total) = 0.30028E+00 rms(broyden)= 0.29694E+00 rms(prec ) = 0.33808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 2.3577 2.3577 0.9804 0.9804 0.9600 0.5116 0.3133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38797.60205341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13327302 PAW double counting = 35008.59922334 -34339.26947475 entropy T*S EENTRO = -0.05122151 eigenvalues EBANDS = -2596.18620668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01503402 eV energy without entropy = -445.96381252 energy(sigma->0) = -445.99796019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2827789E-01 (-0.1433753E+00) number of electron 325.9999815 magnetization augmentation part 9.3150514 magnetization Broyden mixing: rms(total) = 0.32946E+00 rms(broyden)= 0.32738E+00 rms(prec ) = 0.38162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1431 2.4139 2.4139 0.9637 0.9637 0.9014 0.7102 0.4806 0.2974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38795.11047411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88044509 PAW double counting = 34703.16260869 -34033.67556475 entropy T*S EENTRO = -0.02548362 eigenvalues EBANDS = -2598.63626919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04331192 eV energy without entropy = -446.01782830 energy(sigma->0) = -446.03481738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.7403397E-01 (-0.4550457E-01) number of electron 325.9999815 magnetization augmentation part 9.2224691 magnetization Broyden mixing: rms(total) = 0.54868E-01 rms(broyden)= 0.50470E-01 rms(prec ) = 0.57718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1442 2.4550 2.4550 1.2338 0.9372 0.9372 0.7572 0.7572 0.4708 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38794.11690480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97854787 PAW double counting = 34696.81034350 -34027.32051367 entropy T*S EENTRO = -0.07621146 eigenvalues EBANDS = -2599.60596536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96927795 eV energy without entropy = -445.89306649 energy(sigma->0) = -445.94387413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.7762024E-02 (-0.1520994E-02) number of electron 325.9999815 magnetization augmentation part 9.2225299 magnetization Broyden mixing: rms(total) = 0.44964E-01 rms(broyden)= 0.44801E-01 rms(prec ) = 0.51319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1411 2.5778 2.5778 1.2855 0.9510 0.9510 0.7782 0.7782 0.7417 0.4752 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38794.56330683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03280179 PAW double counting = 34692.05810446 -34022.56438192 entropy T*S EENTRO = -0.07900695 eigenvalues EBANDS = -2599.22267649 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97703997 eV energy without entropy = -445.89803303 energy(sigma->0) = -445.95070432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3972278E-03 (-0.5592240E-03) number of electron 325.9999815 magnetization augmentation part 9.2353830 magnetization Broyden mixing: rms(total) = 0.13595E-01 rms(broyden)= 0.13236E-01 rms(prec ) = 0.17453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 2.9521 2.3498 1.7043 0.9810 0.9810 0.8445 0.7199 0.7199 0.6173 0.4684 0.2947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38794.51515211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04850012 PAW double counting = 34653.88890591 -33984.38519190 entropy T*S EENTRO = -0.07808465 eigenvalues EBANDS = -2599.29784054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97743720 eV energy without entropy = -445.89935255 energy(sigma->0) = -445.95140898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1983808E-02 (-0.1572778E-03) number of electron 325.9999815 magnetization augmentation part 9.2298994 magnetization Broyden mixing: rms(total) = 0.71885E-02 rms(broyden)= 0.71607E-02 rms(prec ) = 0.10054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1853 3.1298 2.2547 2.2547 0.9111 0.9111 0.9694 0.9694 0.7408 0.7408 0.2948 0.4711 0.5760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38794.56638876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08231330 PAW double counting = 34643.22929910 -33973.73050080 entropy T*S EENTRO = -0.07890870 eigenvalues EBANDS = -2599.27666111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97942101 eV energy without entropy = -445.90051230 energy(sigma->0) = -445.95311811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.3557874E-02 (-0.6163182E-03) number of electron 325.9999815 magnetization augmentation part 9.2415624 magnetization Broyden mixing: rms(total) = 0.43785E-01 rms(broyden)= 0.43647E-01 rms(prec ) = 0.51070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 3.4484 2.3009 2.3009 1.2843 0.9593 0.9593 0.9176 0.9176 0.7395 0.7395 0.2948 0.4738 0.6151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38794.38665282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08079859 PAW double counting = 34633.31129656 -33963.81872637 entropy T*S EENTRO = -0.07766856 eigenvalues EBANDS = -2599.45345226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98297888 eV energy without entropy = -445.90531032 energy(sigma->0) = -445.95708936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) :-0.1852891E-02 (-0.1360793E-02) number of electron 325.9999815 magnetization augmentation part 9.2203730 magnetization Broyden mixing: rms(total) = 0.39710E-01 rms(broyden)= 0.39307E-01 rms(prec ) = 0.45385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 3.1111 2.5761 2.5761 1.8417 0.9193 0.9193 0.9668 0.9668 0.8015 0.8015 0.2948 0.4779 0.6000 0.6000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.75390784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07912615 PAW double counting = 34632.49589985 -33963.00248326 entropy T*S EENTRO = -0.07816605 eigenvalues EBANDS = -2600.08672660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98483177 eV energy without entropy = -445.90666573 energy(sigma->0) = -445.95877643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.8108641E-03 (-0.1390030E-03) number of electron 325.9999815 magnetization augmentation part 9.2315785 magnetization Broyden mixing: rms(total) = 0.44416E-02 rms(broyden)= 0.40874E-02 rms(prec ) = 0.48345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 3.8533 2.8405 2.3038 2.0208 1.0008 1.0008 1.0065 1.0065 0.8072 0.8072 0.7094 0.7094 0.2948 0.5565 0.4770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.49382552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06379184 PAW double counting = 34634.18847234 -33964.69159799 entropy T*S EENTRO = -0.07828110 eigenvalues EBANDS = -2600.33562816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98564264 eV energy without entropy = -445.90736153 energy(sigma->0) = -445.95954894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1193653E-02 (-0.4781408E-04) number of electron 325.9999815 magnetization augmentation part 9.2322038 magnetization Broyden mixing: rms(total) = 0.26375E-02 rms(broyden)= 0.25936E-02 rms(prec ) = 0.29242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 4.9220 2.7817 2.4207 1.5688 1.1975 1.1975 1.0042 1.0042 0.8288 0.8288 0.2948 0.7283 0.7283 0.7425 0.4774 0.5445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.45349685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07229654 PAW double counting = 34634.89242926 -33965.39642199 entropy T*S EENTRO = -0.07854586 eigenvalues EBANDS = -2600.38452336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98683629 eV energy without entropy = -445.90829043 energy(sigma->0) = -445.96065434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4750157E-03 (-0.1957522E-04) number of electron 325.9999815 magnetization augmentation part 9.2323191 magnetization Broyden mixing: rms(total) = 0.76485E-02 rms(broyden)= 0.76277E-02 rms(prec ) = 0.87018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 5.1676 2.9645 2.4023 1.5975 1.3316 1.1603 0.9072 0.9072 0.8953 0.8953 0.2948 0.8006 0.8006 0.7252 0.7252 0.4774 0.5515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.45895934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07624961 PAW double counting = 34637.29791539 -33967.80370292 entropy T*S EENTRO = -0.07857926 eigenvalues EBANDS = -2600.38166075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98731131 eV energy without entropy = -445.90873205 energy(sigma->0) = -445.96111822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.1999559E-03 (-0.6705211E-05) number of electron 325.9999815 magnetization augmentation part 9.2315504 magnetization Broyden mixing: rms(total) = 0.21796E-02 rms(broyden)= 0.21565E-02 rms(prec ) = 0.24104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 5.8250 2.8986 2.3760 1.8602 1.8602 1.0700 1.0700 0.9773 0.9773 0.8296 0.8296 0.2948 0.7910 0.7910 0.7037 0.7037 0.4775 0.5430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.33612016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07149229 PAW double counting = 34637.91360968 -33968.41821532 entropy T*S EENTRO = -0.07863986 eigenvalues EBANDS = -2600.50106385 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98751126 eV energy without entropy = -445.90887140 energy(sigma->0) = -445.96129797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.1840059E-03 (-0.6564593E-05) number of electron 325.9999815 magnetization augmentation part 9.2312842 magnetization Broyden mixing: rms(total) = 0.13611E-02 rms(broyden)= 0.13381E-02 rms(prec ) = 0.15220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 6.2728 3.0737 2.3670 2.3670 1.3299 1.3299 1.0219 1.0219 0.9807 0.9807 0.8368 0.8368 0.2948 0.7795 0.7795 0.7505 0.7505 0.4775 0.5468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.27077616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06963443 PAW double counting = 34637.21263763 -33967.71718907 entropy T*S EENTRO = -0.07861928 eigenvalues EBANDS = -2600.56480878 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98769527 eV energy without entropy = -445.90907599 energy(sigma->0) = -445.96148884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.1226536E-03 (-0.1124686E-05) number of electron 325.9999815 magnetization augmentation part 9.2309834 magnetization Broyden mixing: rms(total) = 0.21572E-02 rms(broyden)= 0.21531E-02 rms(prec ) = 0.24997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 7.1156 3.0903 2.5675 2.5675 1.0469 1.0469 1.2741 1.2741 0.9943 0.9943 1.0579 0.8455 0.8455 0.2948 0.7745 0.7745 0.7222 0.7222 0.4775 0.5458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.26033027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07056678 PAW double counting = 34637.93920240 -33968.44388428 entropy T*S EENTRO = -0.07859246 eigenvalues EBANDS = -2600.57620606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98781792 eV energy without entropy = -445.90922547 energy(sigma->0) = -445.96162044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6579290E-04 (-0.9327165E-06) number of electron 325.9999815 magnetization augmentation part 9.2311510 magnetization Broyden mixing: rms(total) = 0.76006E-03 rms(broyden)= 0.75581E-03 rms(prec ) = 0.89189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4455 7.2658 3.2387 2.5642 2.4610 1.4971 1.2392 1.2392 1.0029 1.0029 0.9860 0.9860 0.8469 0.8469 0.2948 0.8737 0.7843 0.7843 0.7099 0.7099 0.4775 0.5454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.25857120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07120447 PAW double counting = 34638.08401373 -33968.58876510 entropy T*S EENTRO = -0.07858638 eigenvalues EBANDS = -2600.57860520 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98788372 eV energy without entropy = -445.90929734 energy(sigma->0) = -445.96168826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2298908E-04 (-0.4191389E-06) number of electron 325.9999815 magnetization augmentation part 9.2316192 magnetization Broyden mixing: rms(total) = 0.10712E-02 rms(broyden)= 0.10606E-02 rms(prec ) = 0.12240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4938 7.4156 3.2693 2.9114 2.4175 1.8426 1.8426 1.0740 1.0740 1.0994 1.0994 1.0105 1.0105 0.8406 0.8406 0.2948 0.7911 0.7911 0.7353 0.7353 0.7441 0.4775 0.5458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.25982249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07122370 PAW double counting = 34638.22242808 -33968.72737000 entropy T*S EENTRO = -0.07857971 eigenvalues EBANDS = -2600.57721225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98790670 eV energy without entropy = -445.90932699 energy(sigma->0) = -445.96171347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3820868E-04 (-0.5567868E-06) number of electron 325.9999815 magnetization augmentation part 9.2311640 magnetization Broyden mixing: rms(total) = 0.76939E-03 rms(broyden)= 0.76224E-03 rms(prec ) = 0.87286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 7.6275 3.9562 2.8378 2.3074 2.3074 1.6160 1.0206 1.0206 1.1279 1.1279 0.9866 0.9866 0.8484 0.8484 0.2948 0.8350 0.8350 0.7948 0.7948 0.7289 0.7289 0.4775 0.5458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.24658157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07143938 PAW double counting = 34638.15435783 -33968.65961236 entropy T*S EENTRO = -0.07859007 eigenvalues EBANDS = -2600.59038410 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98794491 eV energy without entropy = -445.90935485 energy(sigma->0) = -445.96174822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9864030E-05 (-0.1048146E-06) number of electron 325.9999815 magnetization augmentation part 9.2311640 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24105.47955176 -Hartree energ DENC = -38793.24550061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07154201 PAW double counting = 34638.30447221 -33968.80975631 entropy T*S EENTRO = -0.07859036 eigenvalues EBANDS = -2600.59154768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98795478 eV energy without entropy = -445.90936442 energy(sigma->0) = -445.96175799 -------------------------------------------------------------------------------------------------------- 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 -89.9432 2 -89.9458 3 -89.9366 4 -89.9272 5 -90.0757 6 -90.0903 7 -89.8175 8 -90.2853 9 -89.8095 10 -90.2776 11 -89.7577 12 -89.9055 13 -89.9446 14 -89.9335 15 -90.0281 16 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0.728E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51082 7.79827 0.67832 0.002419 0.006292 0.000834 6.51537 9.75660 4.81612 -0.001459 0.007700 0.001801 0.76294 7.79094 2.08757 0.003080 0.003769 0.001837 0.76508 9.71467 3.44537 0.003575 0.006277 0.012925 6.59462 13.74282 4.76284 0.026302 0.007836 0.022105 0.79902 13.62379 3.30551 0.019357 -0.002777 -0.012476 6.50364 11.62242 0.71677 -0.000123 0.006610 -0.008166 6.48225 5.82401 4.79304 0.000560 -0.001309 -0.000337 0.76457 11.61800 2.09059 0.002034 -0.013478 -0.017495 0.73299 5.80431 3.39907 0.002655 -0.000557 0.004435 2.69983 16.69217 5.60465 -0.071976 0.051357 0.137907 6.51442 7.80500 6.12496 0.002745 0.000191 0.002586 6.51192 9.73856 10.17290 0.005638 0.002868 -0.010552 0.76607 7.84062 7.52760 0.003690 0.004084 -0.003604 0.77198 9.83380 8.80797 -0.000793 0.005743 -0.010176 6.53010 13.61695 10.30789 0.005552 0.005121 -0.000674 0.79216 13.76151 8.89466 0.016216 0.093569 -0.025652 6.52279 11.75887 6.07527 0.003272 0.008499 -0.005129 6.48289 5.80647 10.21509 0.003235 0.000541 -0.002300 0.77674 11.82465 7.48396 0.000552 -0.012612 -0.010979 0.73734 5.83675 8.83177 0.003172 0.006223 -0.001391 2.67847 7.79908 0.67912 0.002203 -0.002538 0.001602 2.68218 9.76148 4.81333 0.005081 -0.034538 -0.017645 4.59469 7.80273 2.08664 -0.000136 0.007334 0.002829 4.60085 9.72512 3.45025 0.002234 0.012351 0.003062 2.70711 13.70694 4.71148 -0.007569 -0.024142 0.027667 4.66333 13.71312 3.36811 -0.006223 0.018126 0.008566 2.70834 11.61960 0.74363 0.009068 -0.000974 0.006316 2.64800 5.81929 4.79134 0.001029 0.006982 -0.001848 4.61955 11.66769 2.14906 0.010655 0.011886 0.003920 4.56569 5.81632 3.40154 0.000630 -0.002508 0.001092 2.67555 7.80454 6.11801 -0.000531 -0.006855 0.006104 2.68844 9.74433 10.18341 0.000831 -0.004283 -0.007526 4.59268 7.81853 7.51637 0.000708 0.006747 -0.002875 4.59767 9.79675 8.80321 0.004836 0.011880 -0.007630 2.71059 13.60173 10.33300 0.003215 -0.000772 0.018558 4.60331 13.71720 8.87538 -0.011300 0.037725 -0.009433 2.69301 11.76016 6.07236 0.003670 -0.021808 0.011715 2.65315 5.80639 10.21668 0.002096 -0.001666 -0.001628 4.60608 11.77893 7.48784 0.003846 -0.002762 -0.002535 4.56718 5.82440 8.82800 0.001623 0.000695 0.001148 4.50597 16.79198 8.07964 -0.011634 -0.035563 -0.026283 2.58835 14.99239 5.68482 -0.009860 0.022735 -0.005113 0.86544 14.93024 2.25798 0.001556 0.011140 -0.001921 2.56629 4.51361 5.85635 0.001217 0.009260 0.004242 0.64826 4.49406 2.34000 0.003214 0.000963 -0.001029 2.78977 14.92506 0.50840 -0.006872 0.001027 0.006591 0.84278 15.30963 8.45426 -0.020838 -0.090196 0.048321 2.56608 4.50203 0.44509 0.002412 -0.001014 0.002596 0.65107 4.55708 7.73660 0.002746 0.001798 -0.001164 6.70713 14.96318 5.84591 0.011950 -0.028893 -0.007387 4.72814 14.97614 2.27310 0.014284 -0.007892 -0.015851 6.39587 4.52065 5.86044 0.003552 -0.002788 0.000669 4.48300 4.50858 2.33918 0.003123 -0.003350 0.000091 6.60015 14.94383 0.48062 -0.001684 0.012516 0.003831 4.55297 15.12516 8.06677 -0.041253 0.033759 0.011540 6.39772 4.50190 0.44319 0.002478 -0.001979 0.000598 4.48153 4.53757 7.74133 0.003967 -0.000410 -0.000424 0.09578 15.05088 1.61511 -0.007068 0.002197 -0.009245 7.15565 4.43927 6.51330 -0.000394 -0.002294 -0.001098 1.40691 4.40367 1.68845 0.000316 0.000193 0.001847 2.01998 15.04848 1.15719 -0.007022 0.003377 0.001930 0.85477 15.84995 7.60992 0.108970 0.026633 -0.089847 7.15650 4.40831 1.09426 0.000165 -0.000887 -0.001751 1.41402 4.45826 7.08952 0.000539 0.003499 0.001810 7.27760 15.76438 5.75307 -0.020880 -0.000475 0.003760 3.94435 15.08523 1.64547 0.006595 0.008338 -0.007985 3.32546 4.42547 6.50847 0.000688 0.005778 -0.002383 5.24167 4.41690 1.68770 -0.000743 -0.001923 0.000830 5.84086 15.06153 1.14587 -0.002104 -0.001382 0.005940 3.32471 4.41239 1.09689 0.000537 -0.001000 -0.001297 5.24264 4.44659 7.09087 0.000921 -0.000840 0.002986 3.34822 19.07241 7.08818 -0.050126 0.256931 -0.011672 3.39064 17.44970 7.00108 -0.034629 -0.023590 0.037137 6.00775 17.24531 7.79176 -0.015291 0.063714 -0.006176 2.04152 17.30093 4.25695 -0.108237 0.050289 0.055212 4.18763 17.19779 9.59389 -0.016917 -0.004896 -0.028440 1.07980 16.75726 6.34337 -0.008393 -0.067973 0.019543 3.34748 20.05642 7.14635 0.002174 -0.166507 0.012117 4.23229 16.70680 4.90274 0.136876 -0.267128 -0.119482 ----------------------------------------------------------------------------------- total drift: 0.028220 -0.025854 0.078895 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9879547770 eV energy without entropy= -445.9093644153 energy(sigma->0) = -445.96175799 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.706 2 0.723 0.930 0.062 1.714 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.705 0.918 0.172 1.796 6 0.714 0.920 0.153 1.787 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.596 0.893 0.459 1.948 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.903 0.153 1.775 17 0.708 0.905 0.184 1.798 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.910 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.714 24 0.725 0.924 0.057 1.705 25 0.723 0.934 0.063 1.719 26 0.706 0.927 0.184 1.817 27 0.714 0.905 0.152 1.772 28 0.727 0.939 0.059 1.725 29 0.706 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.707 0.915 0.148 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.719 0.906 0.154 1.778 37 0.707 0.903 0.176 1.786 38 0.727 0.920 0.056 1.703 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.629 0.950 0.479 2.058 43 1.244 2.953 0.006 4.203 44 1.247 2.938 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.241 2.954 0.008 4.202 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.946 0.009 4.199 52 1.247 2.940 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.964 0.005 4.207 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.133 0.006 0.000 0.139 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.134 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.130 0.007 0.000 0.137 74 1.009 2.074 0.006 3.089 75 1.475 3.749 0.006 5.229 76 1.473 3.751 0.005 5.230 77 1.474 3.749 0.006 5.228 78 1.471 3.740 0.003 5.214 79 1.471 3.739 0.006 5.217 80 1.475 3.732 0.004 5.212 -------------------------------------------------- tot 61.80 110.34 5.04 177.18 total amount of memory used by VASP MPI-rank0 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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): 780.606 User time (sec): 778.794 System time (sec): 1.812 Elapsed time (sec): 780.723 Maximum memory used (kb): 1587156. Average memory used (kb): N/A Minor page faults: 169080 Major page faults: 0 Voluntary context switches: 8339