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 13:59:17 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 2.35 18 2.36 3 0.099 0.308 0.193- 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 2.35 23 2.36 5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.38 7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 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 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.351 0.661 0.518- 76 1.62 43 1.65 80 1.72 74 1.73 78 1.77 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 2.36 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 0.951- 55 1.67 7 2.35 17 2.38 37 2.38 17 0.102 0.543 0.822- 48 1.62 16 2.38 36 2.39 20 2.40 18 0.851 0.464 0.560- 2 2.36 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 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.40 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- 25 2.35 32 2.35 4 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 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 0.353 0.542 0.436- 43 1.62 27 2.37 6 2.38 38 2.40 27 0.607 0.541 0.311- 52 1.67 30 2.37 26 2.37 5 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.37 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 0.198- 25 2.33 7 2.36 27 2.37 28 2.37 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 22 2.36 35 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 2.36 34 2.36 33 2.36 40 2.37 36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39 37 0.600 0.540 0.821- 56 1.64 36 2.38 40 2.38 16 2.38 38 0.351 0.464 0.561- 23 2.37 20 2.38 40 2.38 26 2.40 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.601 0.465 0.691- 35 2.37 37 2.38 38 2.38 18 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.595 0.662 0.745- 77 1.60 75 1.60 56 1.66 74 1.69 43 0.354 0.596 0.516- 26 1.62 11 1.65 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 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.114 0.604 0.779- 63 0.97 17 1.62 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.00 21 1.69 51 0.867 0.592 0.536- 66 0.99 5 1.64 52 0.615 0.591 0.211- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.67 56 0.597 0.596 0.744- 37 1.64 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.00 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.092 0.625 0.707- 48 0.97 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.00 66 0.950 0.622 0.529- 51 0.99 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 1.00 73 0.441 0.752 0.651- 79 0.94 74 0.442 0.687 0.650- 42 1.69 11 1.73 75 0.792 0.679 0.720- 42 1.60 76 0.273 0.679 0.385- 11 1.62 77 0.546 0.680 0.881- 42 1.60 78 0.137 0.665 0.580- 11 1.77 79 0.435 0.789 0.660- 73 0.94 80 0.561 0.676 0.472- 11 1.72 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) 0.849322940 0.307800750 0.062576320 0.849872700 0.385260260 0.444419080 0.099238050 0.307519500 0.192604230 0.099228030 0.383552620 0.317552480 0.858970140 0.542407040 0.438606240 0.103431080 0.537742570 0.305640660 0.847490840 0.458963360 0.066377190 0.845645410 0.229856560 0.442225560 0.099338000 0.458678520 0.192427110 0.095404910 0.229103040 0.313686230 0.350737850 0.661332730 0.517762940 0.849829030 0.308091070 0.564944910 0.849452320 0.384506600 0.939124620 0.099521770 0.309265720 0.694536840 0.100276810 0.387709090 0.813046130 0.851431290 0.537226540 0.950582120 0.102246930 0.542522240 0.822013040 0.850908710 0.464357420 0.560191980 0.845659030 0.229123550 0.942600220 0.100632150 0.465990800 0.690741400 0.095797220 0.230264120 0.814873990 0.349325160 0.307808360 0.062703860 0.349871680 0.384906860 0.443443060 0.599392620 0.308012030 0.192575760 0.600481560 0.383950720 0.318080690 0.352979970 0.542200050 0.435861650 0.606888840 0.540678310 0.310752480 0.353352670 0.458923140 0.068369060 0.345327900 0.229548780 0.442057920 0.602113280 0.460563420 0.198238610 0.595571560 0.229546560 0.313893140 0.348908150 0.307817140 0.564704970 0.350870960 0.384672270 0.939807670 0.599254140 0.308553280 0.693573000 0.600097800 0.386630220 0.812160070 0.352564190 0.536998780 0.952629000 0.600437030 0.540496930 0.821265420 0.351226820 0.463955650 0.561048170 0.345787550 0.229128550 0.942742040 0.601364500 0.464786560 0.691330340 0.595644880 0.229862600 0.814645500 0.595307790 0.661606360 0.744879530 0.353823740 0.596205210 0.516262010 0.112788300 0.589453410 0.209219900 0.334621230 0.178049680 0.540498820 0.084303670 0.177352170 0.215932680 0.363541850 0.589280650 0.046530400 0.114044890 0.603782470 0.778917150 0.334547010 0.177593560 0.041083410 0.084706840 0.179654050 0.713977450 0.867367750 0.591781330 0.536495590 0.615078090 0.591254980 0.211366510 0.834387890 0.178452570 0.540911100 0.584768180 0.177870300 0.215909920 0.861480380 0.589916080 0.043718050 0.596577130 0.596139590 0.743652130 0.834601490 0.177591940 0.040937070 0.584489000 0.179018060 0.714386300 0.012940860 0.594065850 0.149722150 0.933515370 0.175225930 0.601124970 0.183297660 0.173832380 0.155830410 0.263336740 0.593927850 0.106452020 0.092160450 0.625278550 0.706952970 0.933573560 0.174000910 0.101059710 0.184215050 0.175879180 0.654241110 0.949731430 0.621635740 0.529493370 0.514903430 0.594978520 0.151455790 0.433616420 0.174696790 0.600743130 0.683688730 0.174273220 0.155756400 0.763355240 0.594223350 0.105036740 0.433550600 0.174124980 0.101198870 0.683806600 0.175537530 0.654383330 0.441106260 0.751809160 0.650998130 0.442486120 0.687455170 0.650082980 0.792140110 0.679449710 0.720323530 0.273118220 0.679325890 0.384791710 0.545913840 0.680101660 0.881281770 0.136886920 0.665095700 0.579873840 0.435428740 0.788578270 0.660480890 0.560938680 0.675621220 0.471873820 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) 0.84932294 0.30780075 0.06257632 0.84987270 0.38526026 0.44441908 0.09923805 0.30751950 0.19260423 0.09922803 0.38355262 0.31755248 0.85897014 0.54240704 0.43860624 0.10343108 0.53774257 0.30564066 0.84749084 0.45896336 0.06637719 0.84564541 0.22985656 0.44222556 0.09933800 0.45867852 0.19242711 0.09540491 0.22910304 0.31368623 0.35073785 0.66133273 0.51776294 0.84982903 0.30809107 0.56494491 0.84945232 0.38450660 0.93912462 0.09952177 0.30926572 0.69453684 0.10027681 0.38770909 0.81304613 0.85143129 0.53722654 0.95058212 0.10224693 0.54252224 0.82201304 0.85090871 0.46435742 0.56019198 0.84565903 0.22912355 0.94260022 0.10063215 0.46599080 0.69074140 0.09579722 0.23026412 0.81487399 0.34932516 0.30780836 0.06270386 0.34987168 0.38490686 0.44344306 0.59939262 0.30801203 0.19257576 0.60048156 0.38395072 0.31808069 0.35297997 0.54220005 0.43586165 0.60688884 0.54067831 0.31075248 0.35335267 0.45892314 0.06836906 0.34532790 0.22954878 0.44205792 0.60211328 0.46056342 0.19823861 0.59557156 0.22954656 0.31389314 0.34890815 0.30781714 0.56470497 0.35087096 0.38467227 0.93980767 0.59925414 0.30855328 0.69357300 0.60009780 0.38663022 0.81216007 0.35256419 0.53699878 0.95262900 0.60043703 0.54049693 0.82126542 0.35122682 0.46395565 0.56104817 0.34578755 0.22912855 0.94274204 0.60136450 0.46478656 0.69133034 0.59564488 0.22986260 0.81464550 0.59530779 0.66160636 0.74487953 0.35382374 0.59620521 0.51626201 0.11278830 0.58945341 0.20921990 0.33462123 0.17804968 0.54049882 0.08430367 0.17735217 0.21593268 0.36354185 0.58928065 0.04653040 0.11404489 0.60378247 0.77891715 0.33454701 0.17759356 0.04108341 0.08470684 0.17965405 0.71397745 0.86736775 0.59178133 0.53649559 0.61507809 0.59125498 0.21136651 0.83438789 0.17845257 0.54091110 0.58476818 0.17787030 0.21590992 0.86148038 0.58991608 0.04371805 0.59657713 0.59613959 0.74365213 0.83460149 0.17759194 0.04093707 0.58448900 0.17901806 0.71438630 0.01294086 0.59406585 0.14972215 0.93351537 0.17522593 0.60112497 0.18329766 0.17383238 0.15583041 0.26333674 0.59392785 0.10645202 0.09216045 0.62527855 0.70695297 0.93357356 0.17400091 0.10105971 0.18421505 0.17587918 0.65424111 0.94973143 0.62163574 0.52949337 0.51490343 0.59497852 0.15145579 0.43361642 0.17469679 0.60074313 0.68368873 0.17427322 0.15575640 0.76335524 0.59422335 0.10503674 0.43355060 0.17412498 0.10119887 0.68380660 0.17553753 0.65438333 0.44110626 0.75180916 0.65099813 0.44248612 0.68745517 0.65008298 0.79214011 0.67944971 0.72032353 0.27311822 0.67932589 0.38479171 0.54591384 0.68010166 0.88128177 0.13688692 0.66509570 0.57987384 0.43542874 0.78857827 0.66048089 0.56093868 0.67562122 0.47187382 position of ions in cartesian coordinates (Angst): 6.50844662 7.79542335 0.67815585 6.51265949 9.75717840 4.81628512 0.76047110 7.78830036 2.08730212 0.76039432 9.71393036 3.44139879 6.58237408 13.73710918 4.75328986 0.79260271 13.61897588 3.31230730 6.49440706 11.62379785 0.71934687 6.48026534 5.82139321 4.79251337 0.76123703 11.61658393 2.08538262 0.73109737 5.80230941 3.39949923 2.68773922 16.74904499 5.61113160 6.51232484 7.80277606 6.12245488 6.50943807 9.73809105 10.17753768 0.76264528 7.83252548 7.52687631 0.76843122 9.81919796 8.81119230 6.52460312 13.60590680 10.30170559 0.78352845 13.74002675 8.90836904 6.52059854 11.76040889 6.07094614 6.48036971 5.80282885 10.21520366 0.77115423 11.80177620 7.48574414 0.73410368 5.83171516 8.83100130 2.67691363 7.79561609 0.67953803 2.68110167 9.74822812 4.80570774 4.59320559 7.80077427 2.08699358 4.60155024 9.72401272 3.44712314 2.70492081 13.73186691 4.72354603 4.65064987 13.69332701 3.36770542 2.70777685 11.62277923 0.74093328 2.64628223 5.81359831 4.79069661 4.61405428 11.66432129 2.14836336 4.56392442 5.81354209 3.40174157 2.67371804 7.79583845 6.11985458 2.68875925 9.74228684 10.18494007 4.59214440 7.81448208 7.51643093 4.59860945 9.79187428 8.80158984 2.70173464 13.60013850 10.32388816 4.60120900 13.68873335 8.90026689 2.69148624 11.75023358 6.08022489 2.64980457 5.80295548 10.21674060 4.60831630 11.77127738 7.49212664 4.56448628 5.82154618 8.82852509 4.56190313 16.75597499 8.07245314 2.71138670 15.09961239 5.59486563 0.86430802 14.92861495 2.26737045 2.56423595 4.50932181 5.85752624 0.64602745 4.49165653 2.34011860 2.78585755 14.92423960 0.50426204 0.87393740 15.29151559 8.44132767 2.56366719 4.49777002 0.44523160 0.64911699 4.54995440 7.73755926 6.64672581 14.98757232 5.81414220 4.71340491 14.97424187 2.29063382 6.39399784 4.51952548 5.86199423 4.48113704 4.50477879 2.33987194 6.60161030 14.94033263 0.47378387 4.57163020 15.09795048 8.05915148 6.39563468 4.49772899 0.44364567 4.47899766 4.53384719 7.74199007 0.09916710 15.04543053 1.62257787 7.15362163 4.43780695 6.51454759 1.40462830 4.40251362 1.68877467 2.01797577 15.04193551 1.15364822 0.70623474 15.83592961 7.66143314 7.15406755 4.40678185 1.09521035 1.41165835 4.45435129 7.09018101 7.27788692 15.74367108 5.73825732 3.94575647 15.06854499 1.64136577 3.32284599 4.42440584 6.51040949 5.23917511 4.41367842 1.68797260 5.84966754 15.04941941 1.13831046 3.32234160 4.40992407 1.09671847 5.24007836 4.44569859 7.09172229 3.38024138 19.04046915 7.05503599 3.39081539 17.41062713 7.04511828 6.07024888 17.20787925 7.80633338 2.09293223 17.20474336 4.17008781 4.18339235 17.22439066 9.55067967 1.04897816 16.84434672 6.28424357 3.33673398 19.97169098 7.15780313 4.29852920 17.11091814 5.11381927 -------------------------------------------------------------------------------------------------------- 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 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. 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 2357 Maximum index for augmentation-charges 4217 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2104761E+04 (-0.1160609E+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 = 23890.44503805 -Hartree energ DENC = -38061.72493448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31932365 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00354610 eigenvalues EBANDS = -534.36888053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2104.76144568 eV energy without entropy = 2104.75789958 energy(sigma->0) = 2104.76026364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2245783E+04 (-0.2156265E+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 = 23890.44503805 -Hartree energ DENC = -38061.72493448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31932365 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01212081 eigenvalues EBANDS = -2780.15999743 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.02109652 eV energy without entropy = -141.03321733 energy(sigma->0) = -141.02513679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3255642E+03 (-0.3222742E+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 = 23890.44503805 -Hartree energ DENC = -38061.72493448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31932365 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02246072 eigenvalues EBANDS = -3105.68959885 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.58527947 eV energy without entropy = -466.56281875 energy(sigma->0) = -466.57779256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1228631E+02 (-0.1223467E+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 = 23890.44503805 -Hartree energ DENC = -38061.72493448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31932365 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02489882 eigenvalues EBANDS = -3117.97347267 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.87159138 eV energy without entropy = -478.84669256 energy(sigma->0) = -478.86329177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.4677247E+00 (-0.4674910E+00) number of electron 325.9999906 magnetization augmentation part 12.2445473 magnetization Broyden mixing: rms(total) = 0.42872E+01 rms(broyden)= 0.42838E+01 rms(prec ) = 0.44753E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38061.72493448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31932365 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02497110 eigenvalues EBANDS = -3118.44112504 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.33931604 eV energy without entropy = -479.31434494 energy(sigma->0) = -479.33099234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3171845E+02 (-0.1450062E+02) number of electron 325.9999901 magnetization augmentation part 9.4477490 magnetization Broyden mixing: rms(total) = 0.27056E+01 rms(broyden)= 0.27036E+01 rms(prec ) = 0.27611E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 0.9089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38469.60174780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.72054273 PAW double counting = 19911.78985331 -19242.88680029 entropy T*S EENTRO = 0.02289062 eigenvalues EBANDS = -2698.99252013 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.62086931 eV energy without entropy = -447.64375994 energy(sigma->0) = -447.62849952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1169158E+00 (-0.3999050E+01) number of electron 325.9999913 magnetization augmentation part 9.1428138 magnetization Broyden mixing: rms(total) = 0.13495E+01 rms(broyden)= 0.13475E+01 rms(prec ) = 0.14177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0027 1.2029 0.8025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38520.34798967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.71954486 PAW double counting = 26913.19803929 -26244.28524520 entropy T*S EENTRO = -0.01296805 eigenvalues EBANDS = -2652.33607857 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.73778509 eV energy without entropy = -447.72481704 energy(sigma->0) = -447.73346241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) : 0.5923361E+00 (-0.7931156E+00) number of electron 325.9999901 magnetization augmentation part 9.0251396 magnetization Broyden mixing: rms(total) = 0.99438E+00 rms(broyden)= 0.99166E+00 rms(prec ) = 0.10701E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 1.2830 1.2830 0.4998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38529.59514370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.38145212 PAW double counting = 30888.98678824 -30219.74863339 entropy T*S EENTRO = 0.01286616 eigenvalues EBANDS = -2645.50969066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.14544897 eV energy without entropy = -447.15831513 energy(sigma->0) = -447.14973769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1318023E+01 (-0.7651081E+00) number of electron 325.9999916 magnetization augmentation part 9.4527754 magnetization Broyden mixing: rms(total) = 0.57254E+00 rms(broyden)= 0.56772E+00 rms(prec ) = 0.66185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1418 2.2279 0.9630 0.9630 0.4131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38544.51159235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.64120134 PAW double counting = 32914.93088533 -32245.48962304 entropy T*S EENTRO = 0.00950286 eigenvalues EBANDS = -2630.73471214 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82742574 eV energy without entropy = -445.83692860 energy(sigma->0) = -445.83059336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.5973486E+00 (-0.6533973E+00) number of electron 325.9999898 magnetization augmentation part 9.0920673 magnetization Broyden mixing: rms(total) = 0.64791E+00 rms(broyden)= 0.64317E+00 rms(prec ) = 0.73121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 2.2661 1.0419 1.0419 0.6737 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38575.52754422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74672726 PAW double counting = 35050.63682763 -34381.44917592 entropy T*S EENTRO = 0.00516403 eigenvalues EBANDS = -2603.16368541 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.42477437 eV energy without entropy = -446.42993840 energy(sigma->0) = -446.42649572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.7857266E+00 (-0.5876484E-01) number of electron 325.9999902 magnetization augmentation part 9.1153748 magnetization Broyden mixing: rms(total) = 0.34887E+00 rms(broyden)= 0.34882E+00 rms(prec ) = 0.39791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 2.2657 1.3220 1.0180 0.8108 0.8108 0.3665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38580.08552796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97231209 PAW double counting = 35042.31022611 -34373.02159443 entropy T*S EENTRO = -0.02492173 eigenvalues EBANDS = -2598.11645413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63904778 eV energy without entropy = -445.61412606 energy(sigma->0) = -445.63074054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3415395E-01 (-0.2071716E+00) number of electron 325.9999914 magnetization augmentation part 9.3617939 magnetization Broyden mixing: rms(total) = 0.44797E+00 rms(broyden)= 0.44360E+00 rms(prec ) = 0.50733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 2.3070 1.3198 0.8549 0.8549 0.5825 0.5825 0.3940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38579.06885279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87304588 PAW double counting = 34831.57715794 -34162.10900053 entropy T*S EENTRO = -0.03649560 eigenvalues EBANDS = -2599.23596888 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67320173 eV energy without entropy = -445.63670613 energy(sigma->0) = -445.66103653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.9299530E-01 (-0.1003833E+00) number of electron 325.9999906 magnetization augmentation part 9.2143923 magnetization Broyden mixing: rms(total) = 0.11230E+00 rms(broyden)= 0.10770E+00 rms(prec ) = 0.11937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 2.2857 1.3656 0.9990 0.7542 0.7542 0.3823 0.4129 0.4129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38579.91508804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03436707 PAW double counting = 34883.56181054 -34214.15043671 entropy T*S EENTRO = -0.06293423 eigenvalues EBANDS = -2598.37483732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58020643 eV energy without entropy = -445.51727220 energy(sigma->0) = -445.55922836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1504398E-01 (-0.8582458E-02) number of electron 325.9999909 magnetization augmentation part 9.2733826 magnetization Broyden mixing: rms(total) = 0.13621E+00 rms(broyden)= 0.13573E+00 rms(prec ) = 0.15378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1537 2.6405 2.6405 0.9880 0.9880 0.8279 0.8279 0.6960 0.3870 0.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38580.31650606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01551051 PAW double counting = 34832.38204462 -34162.95501435 entropy T*S EENTRO = -0.07878666 eigenvalues EBANDS = -2597.96941072 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59525041 eV energy without entropy = -445.51646375 energy(sigma->0) = -445.56898819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1688987E-01 (-0.3587317E-02) number of electron 325.9999910 magnetization augmentation part 9.3027326 magnetization Broyden mixing: rms(total) = 0.20322E+00 rms(broyden)= 0.20301E+00 rms(prec ) = 0.23439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1017 2.5235 2.5235 1.0554 0.9681 0.9681 0.8036 0.8036 0.5352 0.4182 0.4182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38581.51654603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12976850 PAW double counting = 34651.82298441 -33982.33133073 entropy T*S EENTRO = -0.07555654 eigenvalues EBANDS = -2596.96837215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61214028 eV energy without entropy = -445.53658374 energy(sigma->0) = -445.58695477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.2272639E-01 (-0.7125321E-02) number of electron 325.9999908 magnetization augmentation part 9.2635551 magnetization Broyden mixing: rms(total) = 0.66849E-01 rms(broyden)= 0.66100E-01 rms(prec ) = 0.76627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0773 2.8560 2.3960 1.2394 0.7677 0.7677 0.8776 0.8776 0.6998 0.5429 0.4130 0.4130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.42826494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20489657 PAW double counting = 34695.48505928 -34026.02081196 entropy T*S EENTRO = -0.07810511 eigenvalues EBANDS = -2596.07909999 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58941389 eV energy without entropy = -445.51130879 energy(sigma->0) = -445.56337886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.3679630E-02 (-0.1525682E-02) number of electron 325.9999907 magnetization augmentation part 9.2362388 magnetization Broyden mixing: rms(total) = 0.24491E-01 rms(broyden)= 0.22895E-01 rms(prec ) = 0.25607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0744 2.9989 2.4189 1.2686 0.9053 0.9053 0.8720 0.8720 0.7717 0.5353 0.5353 0.4050 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.87495958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25091917 PAW double counting = 34701.46935297 -34032.01757871 entropy T*S EENTRO = -0.07320202 eigenvalues EBANDS = -2595.67453761 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59309352 eV energy without entropy = -445.51989150 energy(sigma->0) = -445.56869285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2753891E-02 (-0.1954374E-03) number of electron 325.9999907 magnetization augmentation part 9.2366169 magnetization Broyden mixing: rms(total) = 0.23986E-01 rms(broyden)= 0.23911E-01 rms(prec ) = 0.26624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0701 2.7330 2.4517 1.2604 1.2604 0.9629 0.9629 0.8258 0.8258 0.6271 0.6271 0.5564 0.4087 0.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.83608599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25216642 PAW double counting = 34688.96392334 -34019.50794107 entropy T*S EENTRO = -0.07280845 eigenvalues EBANDS = -2595.72201392 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59584742 eV energy without entropy = -445.52303897 energy(sigma->0) = -445.57157793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.9909877E-03 (-0.5786097E-03) number of electron 325.9999907 magnetization augmentation part 9.2520473 magnetization Broyden mixing: rms(total) = 0.27780E-01 rms(broyden)= 0.27562E-01 rms(prec ) = 0.32546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0651 2.6644 2.2488 1.4525 1.4525 0.8978 0.8978 0.9490 0.9490 0.6307 0.6307 0.6604 0.6604 0.4087 0.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.78013029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24211937 PAW double counting = 34684.86984148 -34015.41010417 entropy T*S EENTRO = -0.07616662 eigenvalues EBANDS = -2595.76931043 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59683840 eV energy without entropy = -445.52067179 energy(sigma->0) = -445.57144953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.6664290E-03 (-0.6555479E-04) number of electron 325.9999907 magnetization augmentation part 9.2468154 magnetization Broyden mixing: rms(total) = 0.15938E-01 rms(broyden)= 0.15930E-01 rms(prec ) = 0.18860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 2.7868 2.3355 1.9904 1.4254 1.0719 1.0719 0.8593 0.8593 0.8168 0.8168 0.6420 0.6420 0.6095 0.4088 0.4088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.95410205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25689335 PAW double counting = 34694.88389639 -34025.43159286 entropy T*S EENTRO = -0.07534261 eigenvalues EBANDS = -2595.60416931 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59750483 eV energy without entropy = -445.52216222 energy(sigma->0) = -445.57239063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1988822E-02 (-0.1477922E-03) number of electron 325.9999907 magnetization augmentation part 9.2391206 magnetization Broyden mixing: rms(total) = 0.64149E-02 rms(broyden)= 0.61201E-02 rms(prec ) = 0.73169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 3.1290 2.3705 2.1180 1.3680 1.0790 1.0790 0.9347 0.9347 0.9157 0.9157 0.6538 0.6538 0.6633 0.6633 0.4088 0.4088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.91249406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26408525 PAW double counting = 34691.29465733 -34021.84611475 entropy T*S EENTRO = -0.07368918 eigenvalues EBANDS = -2595.65285051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59949365 eV energy without entropy = -445.52580448 energy(sigma->0) = -445.57493060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1569169E-02 (-0.4566017E-04) number of electron 325.9999907 magnetization augmentation part 9.2375641 magnetization Broyden mixing: rms(total) = 0.14077E-01 rms(broyden)= 0.14034E-01 rms(prec ) = 0.16139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1826 3.5732 2.4663 1.8358 1.8358 1.1289 1.1289 1.2532 0.8819 0.8819 0.8416 0.8416 0.6482 0.6482 0.6609 0.6609 0.4088 0.4088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.72293796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25823793 PAW double counting = 34684.75322812 -34015.30158298 entropy T*S EENTRO = -0.07292782 eigenvalues EBANDS = -2595.84199237 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60106282 eV energy without entropy = -445.52813500 energy(sigma->0) = -445.57675355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.7464821E-03 (-0.9943486E-04) number of electron 325.9999907 magnetization augmentation part 9.2452488 magnetization Broyden mixing: rms(total) = 0.98998E-02 rms(broyden)= 0.97365E-02 rms(prec ) = 0.11374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 4.4833 2.8220 2.4208 1.3972 1.3972 1.0691 1.0691 0.9245 0.9245 0.8551 0.8551 0.8861 0.6371 0.6371 0.4088 0.4088 0.6424 0.6424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.62868287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25197219 PAW double counting = 34678.71523059 -34009.25921769 entropy T*S EENTRO = -0.07492682 eigenvalues EBANDS = -2595.93309698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60180931 eV energy without entropy = -445.52688249 energy(sigma->0) = -445.57683370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4276899E-03 (-0.1356158E-04) number of electron 325.9999907 magnetization augmentation part 9.2431481 magnetization Broyden mixing: rms(total) = 0.28141E-02 rms(broyden)= 0.27941E-02 rms(prec ) = 0.31369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 6.0203 2.7571 2.3647 1.6820 1.6820 1.0628 1.0628 0.8976 0.8976 0.9766 0.9766 0.8263 0.8263 0.4088 0.4088 0.6416 0.6416 0.6337 0.6337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.61247412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25456337 PAW double counting = 34683.39386989 -34013.93866672 entropy T*S EENTRO = -0.07428485 eigenvalues EBANDS = -2595.95215682 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60223700 eV energy without entropy = -445.52795215 energy(sigma->0) = -445.57747538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.2147195E-03 (-0.7878866E-05) number of electron 325.9999907 magnetization augmentation part 9.2421141 magnetization Broyden mixing: rms(total) = 0.97457E-03 rms(broyden)= 0.95711E-03 rms(prec ) = 0.11290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 6.2444 2.6587 2.5284 1.6046 1.6046 1.0615 1.0615 1.1455 1.0173 1.0173 0.8832 0.8832 0.4088 0.4088 0.6458 0.6458 0.7141 0.7141 0.6120 0.5930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.59808162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25654309 PAW double counting = 34685.61147229 -34016.15734248 entropy T*S EENTRO = -0.07417427 eigenvalues EBANDS = -2595.96778098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60245172 eV energy without entropy = -445.52827745 energy(sigma->0) = -445.57772696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.8349941E-04 (-0.9432677E-06) number of electron 325.9999907 magnetization augmentation part 9.2421864 magnetization Broyden mixing: rms(total) = 0.10315E-02 rms(broyden)= 0.10310E-02 rms(prec ) = 0.11845E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 6.6871 2.8181 2.2971 1.9484 1.3408 1.3408 1.0397 1.0397 1.1869 1.1869 0.8911 0.8911 0.9525 0.7957 0.7957 0.4088 0.4088 0.6437 0.6437 0.6138 0.6138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.57635486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25637286 PAW double counting = 34686.99183868 -34017.53733267 entropy T*S EENTRO = -0.07418410 eigenvalues EBANDS = -2595.98978739 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60253521 eV energy without entropy = -445.52835112 energy(sigma->0) = -445.57780718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.7113748E-04 (-0.6377148E-06) number of electron 325.9999907 magnetization augmentation part 9.2415666 magnetization Broyden mixing: rms(total) = 0.84907E-03 rms(broyden)= 0.83516E-03 rms(prec ) = 0.97811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 7.1740 2.8438 2.5177 2.0881 1.3531 1.3531 1.0466 1.0466 1.2796 1.2796 0.8954 0.8954 0.8663 0.8663 0.4088 0.4088 0.8470 0.8470 0.6427 0.6427 0.6181 0.6181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.55468211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25664160 PAW double counting = 34687.52621456 -34018.07187380 entropy T*S EENTRO = -0.07402951 eigenvalues EBANDS = -2596.01178934 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60260635 eV energy without entropy = -445.52857685 energy(sigma->0) = -445.57792985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.3571171E-04 (-0.2557334E-06) number of electron 325.9999907 magnetization augmentation part 9.2418707 magnetization Broyden mixing: rms(total) = 0.33607E-03 rms(broyden)= 0.32998E-03 rms(prec ) = 0.38235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 7.5417 3.0870 2.4987 2.4987 1.5493 1.5493 1.0464 1.0464 1.2610 1.2610 0.9013 0.9013 0.9173 0.9173 0.9631 0.4088 0.4088 0.6433 0.6433 0.7773 0.7773 0.6155 0.6155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.51846381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25531241 PAW double counting = 34687.50938303 -34018.05478695 entropy T*S EENTRO = -0.07412351 eigenvalues EBANDS = -2596.04687549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60264206 eV energy without entropy = -445.52851855 energy(sigma->0) = -445.57793423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2561431E-04 (-0.2181767E-06) number of electron 325.9999907 magnetization augmentation part 9.2419557 magnetization Broyden mixing: rms(total) = 0.35483E-03 rms(broyden)= 0.35438E-03 rms(prec ) = 0.40858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4290 7.6899 3.2262 2.5110 2.5110 1.6661 1.6661 1.2645 1.2645 1.0504 1.0504 0.8992 0.8992 0.9837 0.9186 0.9186 0.4088 0.4088 0.8448 0.7967 0.7967 0.6432 0.6432 0.6175 0.6175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.48860989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25444791 PAW double counting = 34687.16409931 -34017.70936013 entropy T*S EENTRO = -0.07413095 eigenvalues EBANDS = -2596.07602618 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60266768 eV energy without entropy = -445.52853673 energy(sigma->0) = -445.57795736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1064674E-04 (-0.5553796E-07) number of electron 325.9999907 magnetization augmentation part 9.2418129 magnetization Broyden mixing: rms(total) = 0.19161E-03 rms(broyden)= 0.18754E-03 rms(prec ) = 0.22031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 7.7634 3.4518 2.6126 2.2324 2.2324 1.4000 1.4000 1.0508 1.0508 1.3039 1.3039 0.8985 0.8985 1.0410 1.0410 0.4088 0.4088 0.8747 0.8747 0.6431 0.6431 0.8059 0.8059 0.6170 0.6170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.47926871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25460705 PAW double counting = 34687.13495837 -34017.68039007 entropy T*S EENTRO = -0.07408697 eigenvalues EBANDS = -2596.08541026 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60267833 eV energy without entropy = -445.52859136 energy(sigma->0) = -445.57798267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1020240E-04 (-0.6644596E-07) number of electron 325.9999907 magnetization augmentation part 9.2416618 magnetization Broyden mixing: rms(total) = 0.58225E-03 rms(broyden)= 0.58076E-03 rms(prec ) = 0.67250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 7.8162 3.7527 2.7337 2.4024 2.4024 1.5183 1.5183 1.3087 1.3087 1.0515 1.0515 0.8981 0.8981 1.0530 1.0530 0.4088 0.4088 0.8977 0.8977 0.9213 0.6432 0.6432 0.7988 0.7988 0.6167 0.6167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.46980801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25494731 PAW double counting = 34687.22418417 -34017.76981757 entropy T*S EENTRO = -0.07404934 eigenvalues EBANDS = -2596.09505734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60268853 eV energy without entropy = -445.52863919 energy(sigma->0) = -445.57800541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4544690E-05 (-0.3422146E-07) number of electron 325.9999907 magnetization augmentation part 9.2416618 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23890.44503805 -Hartree energ DENC = -38582.46003403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25475409 PAW double counting = 34686.99475976 -34017.54031879 entropy T*S EENTRO = -0.07410119 eigenvalues EBANDS = -2596.10466516 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60269307 eV energy without entropy = -445.52859188 energy(sigma->0) = -445.57799267 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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-.502E-04 0.652E-03 ----------------------------------------------------------------------------------------------- -.751E+02 0.651E+02 0.395E+02 0.568E-13 -.159E-11 0.568E-13 0.751E+02 -.651E+02 -.394E+02 0.158E-03 0.598E-03 0.103E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50845 7.79542 0.67816 0.002664 -0.001557 0.014708 6.51266 9.75718 4.81629 0.006284 -0.005178 -0.006553 0.76047 7.78830 2.08730 0.001188 -0.000701 -0.009739 0.76039 9.71393 3.44140 0.002260 -0.004634 0.017739 6.58237 13.73711 4.75329 -0.020131 -0.030706 -0.019829 0.79260 13.61898 3.31231 0.091262 0.089699 0.100530 6.49441 11.62380 0.71935 0.063500 -0.023794 0.001623 6.48027 5.82139 4.79251 0.001143 -0.005901 -0.009943 0.76124 11.61658 2.08538 0.029938 -0.013563 0.019751 0.73110 5.80231 3.39950 0.000134 -0.004869 0.007743 2.68774 16.74904 5.61113 -0.569372 0.593757 -0.039849 6.51232 7.80278 6.12245 -0.000628 0.000980 0.013638 6.50944 9.73809 10.17754 0.003916 -0.024361 -0.016869 0.76265 7.83253 7.52688 0.002549 -0.000554 -0.019757 0.76843 9.81920 8.81119 0.006068 0.023496 0.009045 6.52460 13.60591 10.30171 0.032567 0.030579 0.002676 0.78353 13.74003 8.90837 0.015495 0.190448 -0.058902 6.52060 11.76041 6.07095 0.004686 -0.031954 0.044958 6.48037 5.80283 10.21520 -0.000021 -0.006197 -0.006465 0.77115 11.80178 7.48574 0.001340 0.085774 0.029980 0.73410 5.83172 8.83100 -0.000703 -0.008877 0.012554 2.67691 7.79562 0.67954 0.000484 0.003505 0.013350 2.68110 9.74823 4.80571 -0.007919 0.086330 0.005946 4.59321 7.80077 2.08699 0.000597 -0.010921 -0.012420 4.60155 9.72401 3.44712 -0.008923 -0.014111 0.014776 2.70492 13.73187 4.72355 0.064123 -0.102470 -0.122206 4.65065 13.69333 3.36771 -0.017121 -0.002910 0.030897 2.70778 11.62278 0.74093 -0.028405 -0.033960 0.006938 2.64628 5.81360 4.79070 0.002066 0.003058 -0.017029 4.61405 11.66432 2.14836 -0.010163 -0.042261 -0.046344 4.56392 5.81354 3.40174 0.001788 -0.004061 0.002609 2.67372 7.79584 6.11985 0.004811 0.030955 0.014675 2.68876 9.74229 10.18494 -0.003938 -0.004964 -0.019176 4.59214 7.81448 7.51643 0.003182 -0.000598 -0.011051 4.59861 9.79187 8.80159 -0.004529 -0.007312 0.025818 2.70173 13.60014 10.32389 -0.034813 0.014558 -0.005718 4.60121 13.68873 8.90027 -0.008342 0.291911 -0.156030 2.69149 11.75023 6.08022 -0.007315 0.183065 -0.012345 2.64980 5.80296 10.21674 0.002844 -0.006085 -0.006531 4.60832 11.77128 7.49213 -0.022148 -0.024258 -0.022691 4.56449 5.82155 8.82853 -0.000012 -0.004583 0.008245 4.56190 16.75597 8.07245 -0.127924 -0.154650 0.175133 2.71139 15.09961 5.59487 0.047781 -0.898398 0.100979 0.86431 14.92861 2.26737 0.011572 -0.020577 0.001962 2.56424 4.50932 5.85753 -0.006151 0.011798 -0.005664 0.64603 4.49166 2.34012 -0.003798 0.004628 0.008021 2.78586 14.92424 0.50426 0.040144 -0.027053 -0.005223 0.87394 15.29152 8.44133 0.206129 -0.760542 0.888258 2.56367 4.49777 0.44523 -0.005183 0.006453 -0.008858 0.64912 4.54995 7.73756 -0.007772 0.004526 0.008813 6.64673 14.98757 5.81414 0.124652 0.030897 0.005935 4.71340 14.97424 2.29063 0.065281 -0.012076 -0.001057 6.39400 4.51953 5.86199 -0.006670 -0.000104 -0.008277 4.48114 4.50478 2.33987 -0.005774 0.004082 0.006155 6.60161 14.94033 0.47378 0.041555 -0.031394 -0.030337 4.57163 15.09795 8.05915 0.032216 -0.074289 0.168223 6.39563 4.49773 0.44365 -0.004011 0.006665 -0.010118 4.47900 4.53385 7.74199 -0.005973 0.002451 0.008925 0.09917 15.04543 1.62258 -0.045154 0.011674 -0.041220 7.15362 4.43781 6.51455 0.009628 -0.004208 0.006836 1.40463 4.40251 1.68877 0.007487 -0.004161 -0.006906 2.01798 15.04194 1.15365 -0.007064 0.020713 0.012320 0.70623 15.83593 7.66143 -0.036817 0.533854 -0.893587 7.15407 4.40678 1.09521 0.006519 -0.004400 0.004376 1.41166 4.45435 7.09018 0.009165 -0.004291 -0.008241 7.27789 15.74367 5.73826 -0.054370 0.057432 -0.039964 3.94576 15.06854 1.64137 -0.052084 0.025164 0.002082 3.32285 4.42441 6.51041 0.012322 -0.001623 0.007278 5.23918 4.41368 1.68797 0.007267 -0.002088 -0.005130 5.84967 15.04942 1.13831 -0.082172 0.047462 0.054087 3.32234 4.40992 1.09672 0.007113 -0.003902 0.006427 5.24008 4.44570 7.09172 0.009857 -0.006633 -0.007737 3.38024 19.04047 7.05504 -0.019961 -1.559674 -0.009046 3.39082 17.41063 7.04512 -0.110074 0.080545 0.131898 6.07025 17.20788 7.80633 -0.209115 0.030328 -0.050450 2.09293 17.20474 4.17009 0.088089 0.181073 0.149228 4.18339 17.22439 9.55068 0.122109 -0.086354 0.176491 1.04898 16.84435 6.28424 0.454277 -0.189167 -0.173718 3.33673 19.97169 7.15780 -0.049374 1.963224 0.129749 4.29853 17.11092 5.11382 -0.064132 -0.384159 -0.526393 ----------------------------------------------------------------------------------- total drift: 0.056545 0.007650 0.079725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6026930723 eV energy without entropy= -445.5285918794 energy(sigma->0) = -445.57799267 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.714 3 0.724 0.926 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.705 0.921 0.170 1.796 6 0.712 0.920 0.153 1.785 7 0.727 0.941 0.060 1.727 8 0.707 0.915 0.148 1.769 9 0.726 0.938 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.596 0.899 0.467 1.962 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.725 0.922 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.716 0.914 0.153 1.783 17 0.706 0.905 0.179 1.790 18 0.727 0.919 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.910 0.054 1.691 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.706 25 0.723 0.935 0.063 1.721 26 0.703 0.917 0.180 1.800 27 0.714 0.912 0.153 1.779 28 0.727 0.940 0.059 1.725 29 0.706 0.914 0.148 1.769 30 0.727 0.935 0.059 1.721 31 0.706 0.915 0.148 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.715 0.915 0.154 1.784 37 0.706 0.906 0.170 1.782 38 0.726 0.914 0.055 1.694 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.628 0.952 0.483 2.063 43 1.238 2.979 0.005 4.222 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 1.247 2.937 0.009 4.193 48 1.238 2.970 0.008 4.216 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.944 0.009 4.197 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 2.936 0.009 4.193 56 1.237 2.962 0.005 4.205 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 0.144 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.145 0.006 0.000 0.152 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 0.148 67 0.136 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.008 0.001 0.153 74 1.019 2.059 0.007 3.085 75 1.475 3.747 0.006 5.228 76 1.473 3.750 0.005 5.228 77 1.474 3.749 0.006 5.229 78 1.471 3.735 0.003 5.208 79 1.470 3.764 0.008 5.243 80 1.481 3.703 0.004 5.188 -------------------------------------------------- tot 61.82 110.38 5.04 177.24 total amount of memory used by VASP MPI-rank0 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. 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): 814.798 User time (sec): 812.922 System time (sec): 1.876 Elapsed time (sec): 814.836 Maximum memory used (kb): 1585920. Average memory used (kb): N/A Minor page faults: 186676 Major page faults: 0 Voluntary context switches: 8562