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 12:33:45 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.36 3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.36 23 2.36 5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.346 0.661 0.519- 76 1.62 43 1.70 74 1.73 78 1.75 80 1.80 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.851 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.38 17 0.103 0.543 0.822- 48 1.60 16 2.38 36 2.39 20 2.41 18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.351 0.541 0.435- 43 1.64 6 2.36 27 2.37 38 2.39 27 0.607 0.541 0.312- 52 1.68 26 2.37 30 2.37 5 2.37 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.199- 25 2.33 7 2.37 28 2.37 27 2.37 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.693- 35 2.36 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 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39 37 0.601 0.541 0.821- 56 1.64 36 2.38 16 2.38 40 2.38 38 0.351 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.39 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 2.36 34 2.39 42 0.598 0.661 0.745- 77 1.60 75 1.60 56 1.65 74 1.70 43 0.344 0.594 0.521- 26 1.64 11 1.70 44 0.113 0.589 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.67 48 0.112 0.603 0.779- 63 1.00 17 1.60 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 0.868 0.592 0.537- 66 0.98 5 1.64 52 0.616 0.591 0.210- 67 1.01 27 1.68 53 0.834 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.67 56 0.595 0.596 0.743- 37 1.64 42 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.093 0.626 0.707- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.951 0.621 0.532- 51 0.98 67 0.515 0.595 0.151- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.751 0.648- 79 0.99 74 0.446 0.688 0.648- 42 1.70 11 1.73 75 0.794 0.680 0.721- 42 1.60 76 0.275 0.680 0.386- 11 1.62 77 0.543 0.680 0.880- 42 1.60 78 0.136 0.665 0.582- 11 1.75 79 0.435 0.789 0.662- 73 0.99 80 0.566 0.676 0.470- 11 1.80 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) 0.849344520 0.307844940 0.062564830 0.849945790 0.385295340 0.444421010 0.099266270 0.307562230 0.192484360 0.099376710 0.383577820 0.317534080 0.859768400 0.542722160 0.438443490 0.102909010 0.537687470 0.305445600 0.847173090 0.459084920 0.066517900 0.845684050 0.229907200 0.442219470 0.099293210 0.458663460 0.192168400 0.095421170 0.229137000 0.313689590 0.345974420 0.660950260 0.518580940 0.849886260 0.308158480 0.565018350 0.849341640 0.384575200 0.939082240 0.099560040 0.309374690 0.694546120 0.100456710 0.387871230 0.812990670 0.851467020 0.537366970 0.950379390 0.102767420 0.542513760 0.822054100 0.851063370 0.464385290 0.560293360 0.845680190 0.229154070 0.942566540 0.100762080 0.465907170 0.690321440 0.095843670 0.230317260 0.814918280 0.349367210 0.307866370 0.062705450 0.349964860 0.384736180 0.443434590 0.599411780 0.308075400 0.192447750 0.600481520 0.384105630 0.317906060 0.350983670 0.540706830 0.434655860 0.607065620 0.541281440 0.311857930 0.353649300 0.458930760 0.068614960 0.345329420 0.229561410 0.442064280 0.601906370 0.461026820 0.199139040 0.595597010 0.229587420 0.313933750 0.348881050 0.307799360 0.564808370 0.351131640 0.384713290 0.939716690 0.599289620 0.308593110 0.693459790 0.600129460 0.386697600 0.812090570 0.353211330 0.537080000 0.952665700 0.600714070 0.540811450 0.820813620 0.351417750 0.463354400 0.561177570 0.345830500 0.229170680 0.942717780 0.601369210 0.464886010 0.690985080 0.595659870 0.229905190 0.814666070 0.597649890 0.661293940 0.744641080 0.343897620 0.593700350 0.521249690 0.112925540 0.589473310 0.209200350 0.334612360 0.178041070 0.540434020 0.084321420 0.177393090 0.215952860 0.363270140 0.589383740 0.046521970 0.112323850 0.602900480 0.779387170 0.334587970 0.177657950 0.041055120 0.084753710 0.179734350 0.713985890 0.868231210 0.591799460 0.537043100 0.615789220 0.591212500 0.210389140 0.834375680 0.178500850 0.540870410 0.584779470 0.177931520 0.215917120 0.861846470 0.590018870 0.043565370 0.595227000 0.596090600 0.742875010 0.834625470 0.177645790 0.040914090 0.584501100 0.179086430 0.714388210 0.013099870 0.594140510 0.149580930 0.933542570 0.175253150 0.601099970 0.183333800 0.173870200 0.155824630 0.263192420 0.593985990 0.106702080 0.093256990 0.626403800 0.706790160 0.933614040 0.174050100 0.101062720 0.184280930 0.175942430 0.654202060 0.950876310 0.621408670 0.531556810 0.515026790 0.595166500 0.150868150 0.433619890 0.174706030 0.600727470 0.683743230 0.174327200 0.155758880 0.763411280 0.594153730 0.105199050 0.433613450 0.174173600 0.101189230 0.683847720 0.175595630 0.654351650 0.442389360 0.750642180 0.648071600 0.446167080 0.687557620 0.647649820 0.794241510 0.679798000 0.720531920 0.274606520 0.680176720 0.385665340 0.543159240 0.680498020 0.879734340 0.136069190 0.664625720 0.581551810 0.435239950 0.789224410 0.661667410 0.565616120 0.675923500 0.469973670 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) 0.84934452 0.30784494 0.06256483 0.84994579 0.38529534 0.44442101 0.09926627 0.30756223 0.19248436 0.09937671 0.38357782 0.31753408 0.85976840 0.54272216 0.43844349 0.10290901 0.53768747 0.30544560 0.84717309 0.45908492 0.06651790 0.84568405 0.22990720 0.44221947 0.09929321 0.45866346 0.19216840 0.09542117 0.22913700 0.31368959 0.34597442 0.66095026 0.51858094 0.84988626 0.30815848 0.56501835 0.84934164 0.38457520 0.93908224 0.09956004 0.30937469 0.69454612 0.10045671 0.38787123 0.81299067 0.85146702 0.53736697 0.95037939 0.10276742 0.54251376 0.82205410 0.85106337 0.46438529 0.56029336 0.84568019 0.22915407 0.94256654 0.10076208 0.46590717 0.69032144 0.09584367 0.23031726 0.81491828 0.34936721 0.30786637 0.06270545 0.34996486 0.38473618 0.44343459 0.59941178 0.30807540 0.19244775 0.60048152 0.38410563 0.31790606 0.35098367 0.54070683 0.43465586 0.60706562 0.54128144 0.31185793 0.35364930 0.45893076 0.06861496 0.34532942 0.22956141 0.44206428 0.60190637 0.46102682 0.19913904 0.59559701 0.22958742 0.31393375 0.34888105 0.30779936 0.56480837 0.35113164 0.38471329 0.93971669 0.59928962 0.30859311 0.69345979 0.60012946 0.38669760 0.81209057 0.35321133 0.53708000 0.95266570 0.60071407 0.54081145 0.82081362 0.35141775 0.46335440 0.56117757 0.34583050 0.22917068 0.94271778 0.60136921 0.46488601 0.69098508 0.59565987 0.22990519 0.81466607 0.59764989 0.66129394 0.74464108 0.34389762 0.59370035 0.52124969 0.11292554 0.58947331 0.20920035 0.33461236 0.17804107 0.54043402 0.08432142 0.17739309 0.21595286 0.36327014 0.58938374 0.04652197 0.11232385 0.60290048 0.77938717 0.33458797 0.17765795 0.04105512 0.08475371 0.17973435 0.71398589 0.86823121 0.59179946 0.53704310 0.61578922 0.59121250 0.21038914 0.83437568 0.17850085 0.54087041 0.58477947 0.17793152 0.21591712 0.86184647 0.59001887 0.04356537 0.59522700 0.59609060 0.74287501 0.83462547 0.17764579 0.04091409 0.58450110 0.17908643 0.71438821 0.01309987 0.59414051 0.14958093 0.93354257 0.17525315 0.60109997 0.18333380 0.17387020 0.15582463 0.26319242 0.59398599 0.10670208 0.09325699 0.62640380 0.70679016 0.93361404 0.17405010 0.10106272 0.18428093 0.17594243 0.65420206 0.95087631 0.62140867 0.53155681 0.51502679 0.59516650 0.15086815 0.43361989 0.17470603 0.60072747 0.68374323 0.17432720 0.15575888 0.76341128 0.59415373 0.10519905 0.43361345 0.17417360 0.10118923 0.68384772 0.17559563 0.65435165 0.44238936 0.75064218 0.64807160 0.44616708 0.68755762 0.64764982 0.79424151 0.67979800 0.72053192 0.27460652 0.68017672 0.38566534 0.54315924 0.68049802 0.87973434 0.13606919 0.66462572 0.58155181 0.43523995 0.78922441 0.66166741 0.56561612 0.67592350 0.46997367 position of ions in cartesian coordinates (Angst): 6.50861199 7.79654252 0.67803133 6.51321958 9.75806684 4.81630603 0.76068735 7.78938255 2.08600306 0.76153367 9.71456858 3.44119938 6.58849123 13.74508997 4.75152610 0.78860203 13.61758040 3.31019338 6.49197211 11.62687650 0.72087178 6.48056144 5.82267573 4.79244737 0.76089380 11.61620252 2.08257891 0.73122197 5.80316949 3.39953565 2.65123658 16.73935847 5.61999648 6.51276340 7.80448330 6.12325076 6.50858992 9.73982843 10.17707840 0.76293854 7.83528527 7.52697688 0.76980981 9.82330435 8.81059127 6.52487692 13.60946336 10.29950855 0.78751702 13.73981199 8.90881402 6.52178371 11.76111473 6.07204482 6.48053186 5.80360181 10.21483866 0.77214990 11.79965817 7.48119293 0.73445963 5.83306099 8.83148128 2.67723587 7.79708526 0.67955527 2.68181572 9.74390544 4.80561594 4.59335241 7.80237920 2.08560630 4.60154994 9.72793601 3.44523063 2.68962296 13.69404932 4.71047857 4.65200455 13.70860201 3.37968547 2.71004995 11.62297221 0.74359816 2.64629388 5.81391818 4.79076554 4.61246870 11.67605745 2.15812155 4.56411945 5.81457692 3.40218167 2.67351037 7.79538815 6.12097516 2.69075687 9.74332573 10.18395410 4.59241629 7.81549082 7.51520404 4.59885206 9.79358076 8.80083665 2.70669374 13.60219550 10.32428588 4.60333199 13.69669894 8.89537061 2.69294936 11.73500621 6.08162723 2.65013370 5.80402248 10.21647769 4.60835239 11.77379607 7.48838497 4.56460115 5.82262482 8.82874801 4.57985087 16.74806258 8.06986899 2.63532185 15.03617380 5.64891842 0.86535971 14.92911894 2.26715859 2.56416798 4.50910375 5.85682399 0.64616347 4.49269288 2.34033729 2.78377541 14.92685048 0.50417068 0.86074889 15.26917814 8.44642140 2.56398107 4.49940077 0.44492501 0.64947616 4.55198809 7.73765073 6.65334259 14.98803148 5.82007571 4.71885437 14.97316602 2.28004181 6.39390427 4.52074823 5.86155326 4.48122356 4.50632926 2.33994997 6.60441568 14.94293591 0.47212924 4.56128402 15.09670975 8.05072963 6.39581844 4.49909281 0.44339663 4.47909038 4.53557874 7.74201077 0.10038561 15.04732138 1.62104743 7.15383007 4.43849633 6.51427666 1.40490524 4.40347146 1.68871203 2.01686983 15.04340798 1.15635818 0.71463764 15.86442792 7.65966873 7.15437775 4.40802764 1.09524297 1.41216319 4.45595317 7.08975782 7.28666025 15.73792026 5.76061935 3.94670179 15.07330581 1.63499737 3.32287258 4.42463986 6.51023978 5.23959275 4.41504553 1.68799948 5.85009698 15.04765620 1.14006946 3.32282323 4.41115543 1.09661399 5.24039346 4.44717004 7.09137896 3.39007390 19.01091398 7.02332043 3.41902295 17.41322180 7.01874949 6.08635212 17.21670011 7.80859176 2.10433722 17.22629165 4.17955556 4.16228357 17.23442895 9.53390977 1.04271181 16.83244391 6.30242817 3.33528726 19.98805525 7.17066176 4.33437289 17.11857375 5.09322685 -------------------------------------------------------------------------------------------------------- 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 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2358 Maximum index for augmentation-charges 4214 (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 : 1696 total energy-change (2. order) : 0.2100899E+04 (-0.1160237E+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 = 23866.82811588 -Hartree energ DENC = -38045.45072507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.04593099 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00304918 eigenvalues EBANDS = -530.61476378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.89896009 eV energy without entropy = 2100.89591090 energy(sigma->0) = 2100.89794369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240714E+04 (-0.2151227E+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 = 23866.82811588 -Hartree energ DENC = -38045.45072507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.04593099 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01777587 eigenvalues EBANDS = -2771.34389864 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.81544809 eV energy without entropy = -139.83322396 energy(sigma->0) = -139.82137338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3262349E+03 (-0.3229167E+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 = 23866.82811588 -Hartree energ DENC = -38045.45072507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.04593099 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02177095 eigenvalues EBANDS = -3097.53927694 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.05037321 eV energy without entropy = -466.02860226 energy(sigma->0) = -466.04311622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1247481E+02 (-0.1242571E+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 = 23866.82811588 -Hartree energ DENC = -38045.45072507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.04593099 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02338313 eigenvalues EBANDS = -3110.01247754 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.52518599 eV energy without entropy = -478.50180286 energy(sigma->0) = -478.51739161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4623651E+00 (-0.4621314E+00) number of electron 325.9999818 magnetization augmentation part 12.2118608 magnetization Broyden mixing: rms(total) = 0.42675E+01 rms(broyden)= 0.42641E+01 rms(prec ) = 0.44553E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38045.45072507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.04593099 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02343688 eigenvalues EBANDS = -3110.47478888 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.98755107 eV energy without entropy = -478.96411419 energy(sigma->0) = -478.97973878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3128009E+02 (-0.1446540E+02) number of electron 325.9999825 magnetization augmentation part 9.3943463 magnetization Broyden mixing: rms(total) = 0.26937E+01 rms(broyden)= 0.26916E+01 rms(prec ) = 0.27500E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 0.9067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38450.84897347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34926451 PAW double counting = 19870.44014929 -19201.47223505 entropy T*S EENTRO = 0.01888409 eigenvalues EBANDS = -2693.90454216 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.70746270 eV energy without entropy = -447.72634679 energy(sigma->0) = -447.71375740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.9206975E-01 (-0.3146185E+01) number of electron 325.9999830 magnetization augmentation part 9.1130192 magnetization Broyden mixing: rms(total) = 0.13414E+01 rms(broyden)= 0.13393E+01 rms(prec ) = 0.14089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0015 1.1979 0.8052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38498.77087846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.21227399 PAW double counting = 26788.01172717 -26118.94578968 entropy T*S EENTRO = -0.01052495 eigenvalues EBANDS = -2649.82219112 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.61539295 eV energy without entropy = -447.60486801 energy(sigma->0) = -447.61188464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2512 total energy-change (2. order) : 0.4709179E+00 (-0.7490417E+00) number of electron 325.9999825 magnetization augmentation part 8.9856522 magnetization Broyden mixing: rms(total) = 0.98781E+00 rms(broyden)= 0.98494E+00 rms(prec ) = 0.10638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0240 1.2857 1.2857 0.5006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38507.17232868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.87176657 PAW double counting = 30716.17212625 -30046.80288747 entropy T*S EENTRO = 0.00613739 eigenvalues EBANDS = -2643.92927923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.14447509 eV energy without entropy = -447.15061248 energy(sigma->0) = -447.14652089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1382474E+01 (-0.7277082E+00) number of electron 325.9999832 magnetization augmentation part 9.4191666 magnetization Broyden mixing: rms(total) = 0.55023E+00 rms(broyden)= 0.54519E+00 rms(prec ) = 0.63443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1463 2.2391 0.9644 0.9644 0.4174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38521.51081703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.12272531 PAW double counting = 32741.56022192 -32071.97602644 entropy T*S EENTRO = -0.00414804 eigenvalues EBANDS = -2629.66394738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76200158 eV energy without entropy = -445.75785354 energy(sigma->0) = -445.76061890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.6022684E+00 (-0.6194896E+00) number of electron 325.9999826 magnetization augmentation part 9.0633431 magnetization Broyden mixing: rms(total) = 0.63999E+00 rms(broyden)= 0.63509E+00 rms(prec ) = 0.72134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0814 2.2744 1.0489 1.0489 0.6905 0.3440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38552.60120232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24475955 PAW double counting = 34866.86365443 -34197.52936822 entropy T*S EENTRO = 0.00550567 eigenvalues EBANDS = -2602.05760915 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.36426995 eV energy without entropy = -446.36977563 energy(sigma->0) = -446.36610518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.7669166E+00 (-0.7869492E-01) number of electron 325.9999827 magnetization augmentation part 9.0977995 magnetization Broyden mixing: rms(total) = 0.30739E+00 rms(broyden)= 0.30725E+00 rms(prec ) = 0.35059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 2.2926 1.2022 1.0715 0.7702 0.7702 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38557.14145433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47515514 PAW double counting = 34845.67717143 -34176.25004077 entropy T*S EENTRO = -0.02858200 eigenvalues EBANDS = -2597.03959292 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59735336 eV energy without entropy = -445.56877136 energy(sigma->0) = -445.58782603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1076864E-01 (-0.1393182E+00) number of electron 325.9999829 magnetization augmentation part 9.2965323 magnetization Broyden mixing: rms(total) = 0.34212E+00 rms(broyden)= 0.33814E+00 rms(prec ) = 0.38521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 2.3274 1.2040 0.9623 0.8345 0.5979 0.5979 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38556.52114976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42950557 PAW double counting = 34687.43109450 -34017.86987214 entropy T*S EENTRO = -0.05920913 eigenvalues EBANDS = -2597.72848114 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60812200 eV energy without entropy = -445.54891288 energy(sigma->0) = -445.58838563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2531198E-01 (-0.9716397E-01) number of electron 325.9999827 magnetization augmentation part 9.1500022 magnetization Broyden mixing: rms(total) = 0.18558E+00 rms(broyden)= 0.18251E+00 rms(prec ) = 0.20853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 2.2679 1.4840 1.0722 0.8668 0.8668 0.3955 0.5140 0.5140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38557.06281377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57315180 PAW double counting = 34726.22662584 -34056.71043268 entropy T*S EENTRO = -0.04458367 eigenvalues EBANDS = -2597.27474764 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58281002 eV energy without entropy = -445.53822635 energy(sigma->0) = -445.56794880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2607838E-02 (-0.3613071E-01) number of electron 325.9999829 magnetization augmentation part 9.2636571 magnetization Broyden mixing: rms(total) = 0.18703E+00 rms(broyden)= 0.18536E+00 rms(prec ) = 0.21277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1588 2.6249 2.6249 0.8940 0.8940 0.9893 0.9893 0.6341 0.3896 0.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38557.39773127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52640701 PAW double counting = 34617.25590342 -33947.69603660 entropy T*S EENTRO = -0.07470778 eigenvalues EBANDS = -2596.90924273 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58541786 eV energy without entropy = -445.51071008 energy(sigma->0) = -445.56051527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2342278E-01 (-0.2831037E-02) number of electron 325.9999829 magnetization augmentation part 9.2965444 magnetization Broyden mixing: rms(total) = 0.26532E+00 rms(broyden)= 0.26502E+00 rms(prec ) = 0.30587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0957 2.6557 2.4416 0.9247 0.9247 0.9922 0.9922 0.7308 0.4449 0.4251 0.4251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38558.58184152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64284867 PAW double counting = 34482.03899280 -33812.43905640 entropy T*S EENTRO = -0.06727357 eigenvalues EBANDS = -2595.91250069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60884064 eV energy without entropy = -445.54156707 energy(sigma->0) = -445.58641611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3782299E-01 (-0.5864484E-02) number of electron 325.9999828 magnetization augmentation part 9.2477760 magnetization Broyden mixing: rms(total) = 0.10369E+00 rms(broyden)= 0.10299E+00 rms(prec ) = 0.11918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0845 2.8752 2.2760 1.3972 0.8687 0.8687 0.8555 0.8555 0.7095 0.4121 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38559.07097991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70558706 PAW double counting = 34517.79201602 -33848.21034774 entropy T*S EENTRO = -0.07600350 eigenvalues EBANDS = -2595.42127967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57101764 eV energy without entropy = -445.49501415 energy(sigma->0) = -445.54568314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.4823088E-02 (-0.5240160E-02) number of electron 325.9999828 magnetization augmentation part 9.1936819 magnetization Broyden mixing: rms(total) = 0.62359E-01 rms(broyden)= 0.60207E-01 rms(prec ) = 0.68706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0719 2.9976 2.4144 0.9757 0.9757 1.0091 1.0091 0.8567 0.8567 0.4673 0.4673 0.4165 0.4165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38559.62847771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77066020 PAW double counting = 34545.84395136 -33876.28047352 entropy T*S EENTRO = -0.06582140 eigenvalues EBANDS = -2594.92566973 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57584073 eV energy without entropy = -445.51001933 energy(sigma->0) = -445.55390026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2432673E-02 (-0.5219627E-03) number of electron 325.9999828 magnetization augmentation part 9.2143867 magnetization Broyden mixing: rms(total) = 0.12194E-01 rms(broyden)= 0.11931E-01 rms(prec ) = 0.14477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0653 2.8037 2.3513 1.2571 1.2571 0.8670 0.8670 0.8841 0.8155 0.7263 0.7263 0.4162 0.4162 0.4616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38559.29844844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74313424 PAW double counting = 34517.61617505 -33848.03863665 entropy T*S EENTRO = -0.07290917 eigenvalues EBANDS = -2595.23757852 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57827340 eV energy without entropy = -445.50536423 energy(sigma->0) = -445.55397035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1225410E-02 (-0.2176126E-03) number of electron 325.9999828 magnetization augmentation part 9.2189413 magnetization Broyden mixing: rms(total) = 0.15920E-01 rms(broyden)= 0.15884E-01 rms(prec ) = 0.18967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 2.7575 2.3305 1.3090 1.3090 0.8609 0.8609 0.9729 0.9729 0.7626 0.7626 0.4696 0.4696 0.4215 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38559.23275182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74194650 PAW double counting = 34520.84325588 -33851.26220238 entropy T*S EENTRO = -0.07343400 eigenvalues EBANDS = -2595.30630308 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57949881 eV energy without entropy = -445.50606482 energy(sigma->0) = -445.55502082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.1012608E-02 (-0.4767960E-04) number of electron 325.9999828 magnetization augmentation part 9.2159002 magnetization Broyden mixing: rms(total) = 0.14316E-01 rms(broyden)= 0.14315E-01 rms(prec ) = 0.16961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 2.6538 2.3348 2.3348 1.1031 1.1031 1.1523 0.8609 0.8609 0.8932 0.6898 0.6898 0.4181 0.4181 0.5237 0.5237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38559.38184033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75645472 PAW double counting = 34526.09521275 -33856.52013482 entropy T*S EENTRO = -0.07311604 eigenvalues EBANDS = -2595.16707779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58051142 eV energy without entropy = -445.50739538 energy(sigma->0) = -445.55613941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.2146104E-02 (-0.2286913E-03) number of electron 325.9999828 magnetization augmentation part 9.2053004 magnetization Broyden mixing: rms(total) = 0.19874E-01 rms(broyden)= 0.19656E-01 rms(prec ) = 0.22749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 2.9125 2.7411 2.4921 1.1865 1.1865 1.0218 1.0218 0.9459 0.9459 0.7656 0.7656 0.6366 0.4198 0.4198 0.4883 0.4883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38559.25263475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76333560 PAW double counting = 34532.13016848 -33862.55978431 entropy T*S EENTRO = -0.07008704 eigenvalues EBANDS = -2595.30364560 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58265753 eV energy without entropy = -445.51257049 energy(sigma->0) = -445.55929518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1410081E-02 (-0.6785524E-04) number of electron 325.9999828 magnetization augmentation part 9.2099949 magnetization Broyden mixing: rms(total) = 0.54059E-02 rms(broyden)= 0.53554E-02 rms(prec ) = 0.61783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1847 3.6461 2.5432 2.4060 1.0415 1.0415 1.3049 1.3049 0.9196 0.9196 0.9918 0.7663 0.7663 0.6633 0.4195 0.4195 0.4929 0.4929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38559.06519691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75795622 PAW double counting = 34518.35535420 -33848.78166781 entropy T*S EENTRO = -0.07164489 eigenvalues EBANDS = -2595.48885850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58406761 eV energy without entropy = -445.51242272 energy(sigma->0) = -445.56018598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.7125181E-03 (-0.5576419E-04) number of electron 325.9999828 magnetization augmentation part 9.2154325 magnetization Broyden mixing: rms(total) = 0.92254E-02 rms(broyden)= 0.91351E-02 rms(prec ) = 0.10497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2553 4.6886 2.7685 2.3548 1.0063 1.0063 1.2222 1.2222 1.2133 1.2133 0.8957 0.8957 0.8015 0.8015 0.6804 0.4195 0.4195 0.4935 0.4935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38558.94790257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75223126 PAW double counting = 34512.86714891 -33843.28929479 entropy T*S EENTRO = -0.07281611 eigenvalues EBANDS = -2595.60413691 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58478013 eV energy without entropy = -445.51196401 energy(sigma->0) = -445.56050809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.3919581E-03 (-0.8091935E-05) number of electron 325.9999828 magnetization augmentation part 9.2144311 magnetization Broyden mixing: rms(total) = 0.56583E-02 rms(broyden)= 0.56577E-02 rms(prec ) = 0.64424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 5.7463 2.8409 2.3911 1.6610 1.6610 0.9955 0.9955 0.9009 0.9009 1.0103 1.0103 0.9691 0.7741 0.7741 0.6758 0.4195 0.4195 0.4927 0.4927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38558.88740561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75320897 PAW double counting = 34515.58274836 -33846.00485449 entropy T*S EENTRO = -0.07248165 eigenvalues EBANDS = -2595.66637774 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58517208 eV energy without entropy = -445.51269043 energy(sigma->0) = -445.56101153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2087276E-03 (-0.3495780E-05) number of electron 325.9999828 magnetization augmentation part 9.2140797 magnetization Broyden mixing: rms(total) = 0.57007E-02 rms(broyden)= 0.57005E-02 rms(prec ) = 0.65500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 6.3388 2.8130 2.4407 1.6882 1.6882 0.9985 0.9985 1.1203 0.9083 0.9083 0.9456 0.9456 0.8479 0.7797 0.7797 0.6583 0.4195 0.4195 0.4932 0.4932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38558.88314153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75529056 PAW double counting = 34519.07406202 -33849.49760743 entropy T*S EENTRO = -0.07249927 eigenvalues EBANDS = -2595.67147524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58538081 eV energy without entropy = -445.51288154 energy(sigma->0) = -445.56121439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.6218061E-04 (-0.5673689E-05) number of electron 325.9999828 magnetization augmentation part 9.2124228 magnetization Broyden mixing: rms(total) = 0.69617E-03 rms(broyden)= 0.52766E-03 rms(prec ) = 0.61215E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3600 6.7160 2.8407 2.4339 1.6083 1.6083 0.9937 0.9937 1.2979 1.2979 1.0161 1.0161 0.9000 0.9000 0.8756 0.7849 0.7849 0.6668 0.4195 0.4195 0.4931 0.4931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38558.85281659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75603001 PAW double counting = 34520.14405074 -33850.56820807 entropy T*S EENTRO = -0.07202009 eigenvalues EBANDS = -2595.70246907 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58544299 eV energy without entropy = -445.51342290 energy(sigma->0) = -445.56143630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.7030023E-04 (-0.8907320E-06) number of electron 325.9999828 magnetization augmentation part 9.2121112 magnetization Broyden mixing: rms(total) = 0.38144E-03 rms(broyden)= 0.36080E-03 rms(prec ) = 0.40945E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 7.3371 2.7381 2.7381 2.4024 1.5100 1.5100 0.9936 0.9936 1.0863 1.0863 0.9261 0.9261 0.8773 0.8773 0.8210 0.7725 0.7725 0.6643 0.4195 0.4195 0.4931 0.4931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38558.82561144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75599677 PAW double counting = 34520.44820173 -33850.87283720 entropy T*S EENTRO = -0.07198495 eigenvalues EBANDS = -2595.72926829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58551329 eV energy without entropy = -445.51352834 energy(sigma->0) = -445.56151831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3605957E-04 (-0.3891928E-06) number of electron 325.9999828 magnetization augmentation part 9.2117955 magnetization Broyden mixing: rms(total) = 0.12032E-02 rms(broyden)= 0.11975E-02 rms(prec ) = 0.13693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 7.5532 2.9015 2.5927 2.5927 1.6771 1.6771 1.0005 1.0005 1.0583 1.0583 1.0992 1.0992 0.8989 0.8989 0.7739 0.7739 0.8366 0.8366 0.6611 0.4195 0.4195 0.4931 0.4931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38558.78770851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75520390 PAW double counting = 34520.23246595 -33850.65679971 entropy T*S EENTRO = -0.07188870 eigenvalues EBANDS = -2595.76681236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58554935 eV energy without entropy = -445.51366065 energy(sigma->0) = -445.56158645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2361152E-04 (-0.1933466E-06) number of electron 325.9999828 magnetization augmentation part 9.2119828 magnetization Broyden mixing: rms(total) = 0.78811E-03 rms(broyden)= 0.78801E-03 rms(prec ) = 0.90407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 7.5703 3.0998 2.7042 2.7042 1.7409 1.6110 1.6110 1.0002 1.0002 1.1059 1.1059 0.9521 0.9521 0.9122 0.9122 0.8498 0.8498 0.7773 0.7773 0.6604 0.4195 0.4195 0.4931 0.4931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38558.75117529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75396083 PAW double counting = 34519.75229572 -33850.17620770 entropy T*S EENTRO = -0.07192983 eigenvalues EBANDS = -2595.80250677 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58557296 eV energy without entropy = -445.51364313 energy(sigma->0) = -445.56159635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1584733E-04 (-0.2537192E-06) number of electron 325.9999828 magnetization augmentation part 9.2122830 magnetization Broyden mixing: rms(total) = 0.20249E-03 rms(broyden)= 0.18547E-03 rms(prec ) = 0.20561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 7.6828 3.5351 2.4547 2.4547 1.8558 1.5457 1.5457 1.0009 1.0009 1.1345 1.1345 0.9909 0.9909 0.9021 0.9021 0.8850 0.8850 0.8264 0.7709 0.7709 0.6616 0.4195 0.4195 0.4931 0.4931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38558.73239848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75384807 PAW double counting = 34519.48097367 -33849.90476200 entropy T*S EENTRO = -0.07200951 eigenvalues EBANDS = -2595.82123065 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58558881 eV energy without entropy = -445.51357930 energy(sigma->0) = -445.56158564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2324468E-05 (-0.4176592E-07) number of electron 325.9999828 magnetization augmentation part 9.2122830 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23866.82811588 -Hartree energ DENC = -38558.73114392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75402002 PAW double counting = 34519.66873190 -33850.09267120 entropy T*S EENTRO = -0.07199790 eigenvalues EBANDS = -2595.82252011 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58559113 eV energy without entropy = -445.51359323 energy(sigma->0) = -445.56159183 -------------------------------------------------------------------------------------------------------- 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 -89.8505 2 -89.8634 3 -89.8484 4 -89.8470 5 -89.9823 6 -89.9771 7 -89.7213 8 -90.2007 9 -89.7285 10 -90.1934 11 -90.2454 12 -89.8239 13 -89.8582 14 -89.8487 15 -89.9349 16 -90.0798 17 -90.0800 18 -89.8345 19 -90.1846 20 -89.8771 21 -90.1985 22 -89.8518 23 -89.8780 24 -89.8520 25 -89.8333 26 -89.9718 27 -90.0242 28 -89.7214 29 -90.2027 30 -89.7412 31 -90.1968 32 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-.682E+02 0.248E+03 0.826E+03 0.602E+02 -.445E+02 -.156E+02 0.804E+01 -.532E-03 -.408E-03 -.265E-03 0.110E+03 -.828E+03 0.344E+03 -.125E+03 0.843E+03 -.385E+03 0.148E+02 -.148E+02 0.406E+02 0.513E-03 -.385E-03 0.133E-02 0.469E+02 -.801E+03 -.328E+03 -.601E+02 0.818E+03 0.371E+03 0.134E+02 -.163E+02 -.428E+02 -.374E-04 -.598E-03 -.108E-02 0.183E+03 -.753E+03 -.230E+02 -.209E+03 0.762E+03 0.320E+02 0.258E+02 -.942E+01 -.924E+01 0.506E-03 -.146E-03 0.292E-03 0.194E+02 -.834E+03 -.360E+02 -.221E+02 0.879E+03 0.429E+02 0.265E+01 -.450E+02 -.709E+01 -.244E-04 -.801E-03 -.837E-04 -.229E+03 -.751E+03 0.248E+03 0.256E+03 0.759E+03 -.258E+03 -.275E+02 -.905E+01 0.965E+01 -.555E-03 -.281E-03 0.881E-03 ----------------------------------------------------------------------------------------------- -.867E+02 0.643E+02 0.414E+02 -.568E-13 -.307E-11 -.568E-13 0.867E+02 -.643E+02 -.413E+02 -.965E-03 -.294E-02 0.347E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50861 7.79654 0.67803 0.001287 -0.000106 -0.005105 6.51322 9.75807 4.81631 -0.004003 -0.002116 -0.010585 0.76069 7.78938 2.08600 0.000283 -0.000626 0.007326 0.76153 9.71457 3.44120 -0.003179 -0.004496 0.010244 6.58849 13.74509 4.75153 -0.063990 -0.103884 0.012064 0.78860 13.61758 3.31019 0.053097 0.013123 0.022269 6.49197 11.62688 0.72087 0.025201 -0.029058 -0.012483 6.48056 5.82268 4.79245 0.001282 0.002112 -0.003359 0.76089 11.61620 2.08258 0.004074 0.002711 0.021164 0.73122 5.80317 3.39954 0.002963 0.004795 0.002583 2.65124 16.73936 5.62000 0.403863 -0.379036 0.008400 6.51276 7.80448 6.12325 0.001989 -0.004049 -0.003567 6.50859 9.73983 10.17708 0.009837 -0.008196 -0.006456 0.76294 7.83529 7.52698 0.001236 -0.007482 0.005917 0.76981 9.82330 8.81059 -0.008470 -0.005751 0.017849 6.52488 13.60946 10.29951 0.052612 -0.019307 0.043401 0.78752 13.73981 8.90881 -0.019570 -0.438166 0.068662 6.52178 11.76111 6.07204 -0.002464 0.000078 -0.016826 6.48053 5.80360 10.21484 0.002503 0.007280 -0.002817 0.77215 11.79966 7.48119 0.001654 0.116235 0.074952 0.73446 5.83306 8.83148 0.000576 0.004123 0.001271 2.67724 7.79709 0.67956 0.001422 -0.002617 -0.005607 2.68182 9.74391 4.80562 0.002419 0.044271 -0.003475 4.59335 7.80238 2.08561 0.003276 -0.003648 0.011130 4.60155 9.72794 3.44523 0.003339 -0.030950 0.020858 2.68962 13.69405 4.71048 0.134144 0.303322 0.149312 4.65200 13.70860 3.37969 -0.040246 -0.026067 -0.031036 2.71005 11.62297 0.74360 -0.012537 -0.005867 -0.015863 2.64629 5.81392 4.79077 0.001453 0.008576 -0.002955 4.61247 11.67606 2.15812 0.021007 -0.062986 -0.061599 4.56412 5.81458 3.40218 0.000561 0.009155 -0.001850 2.67351 7.79539 6.12098 0.004589 0.008270 -0.009043 2.69076 9.74333 10.18395 -0.012948 0.001903 0.000777 4.59242 7.81549 7.51520 0.000269 0.001800 0.012291 4.59885 9.79358 8.80084 0.003406 -0.004086 0.006216 2.70669 13.60220 10.32429 -0.045697 -0.026166 0.033698 4.60333 13.69670 8.89537 -0.018931 0.017373 -0.063398 2.69295 11.73501 6.08163 -0.019011 0.157319 -0.042155 2.65013 5.80402 10.21648 0.001152 0.006691 -0.003329 4.60835 11.77380 7.48838 0.000263 -0.025702 0.021199 4.56460 5.82262 8.82875 0.002648 0.003805 0.001890 4.57985 16.74806 8.06987 -0.332155 0.173340 -0.076252 2.63532 15.03617 5.64892 0.227829 0.315995 -0.229567 0.86536 14.92912 2.26716 0.009742 0.013504 -0.019154 2.56417 4.50910 5.85682 0.004746 0.002850 0.006490 0.64616 4.49269 2.34034 0.003467 -0.002994 -0.005324 2.78378 14.92685 0.50417 0.042731 -0.001823 -0.001795 0.86075 15.26918 8.44642 -0.010001 0.730316 -0.404200 2.56398 4.49940 0.44493 0.002623 -0.004697 0.005900 0.64948 4.55199 7.73765 0.003138 -0.003869 -0.007495 6.65334 14.98803 5.82008 0.015551 -0.055452 0.047112 4.71885 14.97317 2.28004 0.020399 0.006819 0.024334 6.39390 4.52075 5.86155 0.004814 -0.007336 0.005595 4.48122 4.50633 2.33995 0.003968 -0.002320 -0.004346 6.60442 14.94294 0.47213 -0.018129 -0.008963 0.007196 4.56128 15.09671 8.05073 0.121015 0.111665 0.100512 6.39582 4.49909 0.44340 0.003062 -0.003122 0.004286 4.47909 4.53558 7.74201 0.003899 -0.006324 -0.006048 0.10039 15.04732 1.62105 -0.028774 0.004374 -0.021342 7.15383 4.43850 6.51428 -0.000665 -0.001105 -0.001610 1.40491 4.40347 1.68871 -0.000834 -0.002317 0.000619 2.01687 15.04341 1.15636 0.000576 0.001923 -0.000755 0.71464 15.86443 7.65967 0.215309 -0.292628 0.195413 7.15438 4.40803 1.09524 -0.000634 -0.003177 -0.001957 1.41216 4.45595 7.08976 -0.002024 -0.001995 0.001552 7.28666 15.73792 5.76062 0.007670 0.131764 -0.087655 3.94670 15.07331 1.63500 -0.022681 -0.002445 0.038798 3.32287 4.42464 6.51024 0.000694 -0.000039 -0.002813 5.23959 4.41505 1.68800 -0.000963 -0.000620 0.001433 5.85010 15.04766 1.14007 -0.027589 0.036884 0.016882 3.32282 4.41116 1.09661 -0.000837 -0.001744 0.000263 5.24039 4.44717 7.09138 -0.000971 -0.004295 0.001401 3.39007 19.01091 7.02332 -0.080941 0.425414 0.284469 3.41902 17.41322 7.01875 -0.095148 0.054609 0.030428 6.08635 17.21670 7.80859 -0.295778 -0.076371 0.031682 2.10434 17.22629 4.17956 -0.032875 0.061067 0.169121 4.16228 17.23443 9.53391 0.205034 -0.142710 0.104561 1.04271 16.83244 6.30243 0.323843 -0.038330 -0.147064 3.33529 19.98806 7.17066 0.034770 -0.197260 -0.136391 4.33437 17.11857 5.09323 -0.795239 -0.731166 -0.176241 ----------------------------------------------------------------------------------- total drift: 0.046740 -0.001193 0.074088 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5855911350 eV energy without entropy= -445.5135932313 energy(sigma->0) = -445.56159183 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.714 3 0.724 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.704 0.923 0.171 1.798 6 0.711 0.926 0.154 1.791 7 0.726 0.940 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.149 1.771 11 0.593 0.869 0.434 1.896 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.717 0.913 0.153 1.782 17 0.707 0.914 0.191 1.812 18 0.727 0.919 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.912 0.054 1.692 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.713 24 0.724 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.704 0.916 0.173 1.794 27 0.713 0.912 0.152 1.776 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.728 0.932 0.058 1.718 31 0.706 0.915 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.716 0.914 0.154 1.783 37 0.707 0.908 0.172 1.786 38 0.726 0.918 0.055 1.700 39 0.706 0.917 0.149 1.773 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.626 0.946 0.479 2.052 43 1.240 2.948 0.005 4.193 44 1.247 2.939 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.236 2.968 0.008 4.212 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 0.010 4.200 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.238 2.967 0.005 4.209 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.135 0.006 0.000 0.141 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.129 0.007 0.000 0.137 74 1.018 2.054 0.007 3.078 75 1.475 3.746 0.006 5.226 76 1.474 3.748 0.005 5.228 77 1.475 3.747 0.006 5.227 78 1.471 3.740 0.003 5.214 79 1.471 3.739 0.006 5.217 80 1.483 3.680 0.003 5.166 -------------------------------------------------- tot 61.79 110.28 5.00 177.08 total amount of memory used by VASP MPI-rank0 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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): 830.769 User time (sec): 828.829 System time (sec): 1.940 Elapsed time (sec): 830.857 Maximum memory used (kb): 1597584. Average memory used (kb): N/A Minor page faults: 182173 Major page faults: 0 Voluntary context switches: 8955