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 18:05:20 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.346 0.657 0.522- 76 1.61 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.307 0.693- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.099 0.541 0.822- 48 1.65 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.356 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.35 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.68 43 0.363 0.593 0.518- 11 1.63 26 1.65 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.596 0.742- 63 0.97 17 1.65 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.177 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.016 0.621 0.741- 48 0.97 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.725 0.640- 74 1.04 74 0.468 0.684 0.635- 73 1.04 42 1.68 11 1.69 75 0.808 0.672 0.722- 42 1.62 76 0.391 0.680 0.388- 11 1.61 77 0.562 0.681 0.875- 42 1.60 78 0.141 0.671 0.536- 11 1.62 79 0.424 0.794 0.666- 80 1.63 80 0.579 0.796 0.564- 79 1.63 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) 0.847879540 0.306669010 0.063449490 0.848075490 0.385059370 0.444807520 0.097726590 0.306702430 0.193196430 0.097985380 0.382978230 0.318074160 0.853447240 0.540707140 0.435003960 0.103103060 0.537186790 0.308795600 0.849593040 0.458165000 0.064709480 0.844301920 0.228859560 0.441991040 0.099122560 0.458262750 0.193167800 0.094339770 0.228207280 0.314202480 0.345559980 0.656956100 0.521571770 0.847787020 0.307324920 0.564260430 0.849073890 0.383074810 0.939018950 0.097934360 0.307425410 0.693083520 0.098968820 0.385353430 0.812076320 0.849928070 0.536925670 0.948690800 0.098792750 0.540812530 0.822238820 0.849756840 0.463903830 0.563254970 0.844255530 0.228114510 0.942737310 0.098676160 0.464135360 0.693189470 0.094281360 0.228868550 0.814957290 0.347699250 0.306623000 0.063507860 0.348262740 0.384992720 0.444577250 0.597755160 0.306573190 0.193004000 0.598388340 0.382833480 0.317752890 0.355504000 0.538951140 0.432951740 0.605517150 0.536886270 0.307128850 0.348645510 0.457890530 0.065635850 0.344460560 0.228793740 0.441958570 0.599837760 0.457994170 0.192273090 0.594388160 0.228108360 0.314034560 0.348026460 0.307281180 0.564197600 0.348488690 0.383031570 0.939265060 0.597894550 0.307426470 0.693312700 0.598729760 0.385216870 0.812612760 0.347274470 0.536514120 0.950252300 0.596826650 0.538810700 0.824762740 0.349013450 0.463443470 0.563979830 0.344125950 0.228063040 0.942825040 0.599499130 0.463560930 0.692566770 0.594195660 0.228866030 0.815075130 0.603262660 0.657752940 0.740880540 0.362816950 0.592924060 0.517916180 0.111444870 0.589572240 0.213046220 0.333509650 0.177650680 0.541555130 0.083301500 0.176554430 0.216026080 0.360950640 0.588599860 0.046112280 0.111669870 0.596386100 0.742483850 0.333252320 0.176438240 0.041067610 0.083495590 0.177860440 0.714963100 0.842833620 0.595649180 0.517518730 0.613589270 0.588893320 0.210722080 0.833430260 0.177776010 0.541742470 0.583447350 0.176425960 0.215948220 0.861743480 0.589259030 0.044363080 0.592013790 0.593675660 0.743015490 0.833480860 0.176511270 0.041032780 0.583429500 0.177880670 0.715041170 0.011630490 0.593021140 0.152718270 0.932738990 0.174518490 0.601922300 0.182309540 0.173105040 0.155825200 0.261393580 0.593165860 0.106094160 0.015722960 0.621192730 0.740693780 0.932411900 0.173170570 0.101343930 0.182845590 0.174537750 0.654859600 0.939864640 0.620903720 0.517979060 0.512379960 0.592848800 0.151608580 0.432743810 0.174381610 0.601774660 0.682397800 0.173032250 0.155687560 0.761919620 0.593254210 0.104714930 0.432279290 0.173033480 0.101268410 0.682795350 0.174606400 0.654918230 0.457921810 0.724909830 0.640182580 0.468295190 0.683884840 0.634555650 0.807592210 0.672251220 0.721536580 0.390646960 0.680385270 0.387627800 0.562301680 0.681158460 0.874858850 0.140522170 0.670580160 0.536414470 0.423509930 0.793525730 0.666184320 0.579024260 0.795603030 0.563895180 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) 0.84787954 0.30666901 0.06344949 0.84807549 0.38505937 0.44480752 0.09772659 0.30670243 0.19319643 0.09798538 0.38297823 0.31807416 0.85344724 0.54070714 0.43500396 0.10310306 0.53718679 0.30879560 0.84959304 0.45816500 0.06470948 0.84430192 0.22885956 0.44199104 0.09912256 0.45826275 0.19316780 0.09433977 0.22820728 0.31420248 0.34555998 0.65695610 0.52157177 0.84778702 0.30732492 0.56426043 0.84907389 0.38307481 0.93901895 0.09793436 0.30742541 0.69308352 0.09896882 0.38535343 0.81207632 0.84992807 0.53692567 0.94869080 0.09879275 0.54081253 0.82223882 0.84975684 0.46390383 0.56325497 0.84425553 0.22811451 0.94273731 0.09867616 0.46413536 0.69318947 0.09428136 0.22886855 0.81495729 0.34769925 0.30662300 0.06350786 0.34826274 0.38499272 0.44457725 0.59775516 0.30657319 0.19300400 0.59838834 0.38283348 0.31775289 0.35550400 0.53895114 0.43295174 0.60551715 0.53688627 0.30712885 0.34864551 0.45789053 0.06563585 0.34446056 0.22879374 0.44195857 0.59983776 0.45799417 0.19227309 0.59438816 0.22810836 0.31403456 0.34802646 0.30728118 0.56419760 0.34848869 0.38303157 0.93926506 0.59789455 0.30742647 0.69331270 0.59872976 0.38521687 0.81261276 0.34727447 0.53651412 0.95025230 0.59682665 0.53881070 0.82476274 0.34901345 0.46344347 0.56397983 0.34412595 0.22806304 0.94282504 0.59949913 0.46356093 0.69256677 0.59419566 0.22886603 0.81507513 0.60326266 0.65775294 0.74088054 0.36281695 0.59292406 0.51791618 0.11144487 0.58957224 0.21304622 0.33350965 0.17765068 0.54155513 0.08330150 0.17655443 0.21602608 0.36095064 0.58859986 0.04611228 0.11166987 0.59638610 0.74248385 0.33325232 0.17643824 0.04106761 0.08349559 0.17786044 0.71496310 0.84283362 0.59564918 0.51751873 0.61358927 0.58889332 0.21072208 0.83343026 0.17777601 0.54174247 0.58344735 0.17642596 0.21594822 0.86174348 0.58925903 0.04436308 0.59201379 0.59367566 0.74301549 0.83348086 0.17651127 0.04103278 0.58342950 0.17788067 0.71504117 0.01163049 0.59302114 0.15271827 0.93273899 0.17451849 0.60192230 0.18230954 0.17310504 0.15582520 0.26139358 0.59316586 0.10609416 0.01572296 0.62119273 0.74069378 0.93241190 0.17317057 0.10134393 0.18284559 0.17453775 0.65485960 0.93986464 0.62090372 0.51797906 0.51237996 0.59284880 0.15160858 0.43274381 0.17438161 0.60177466 0.68239780 0.17303225 0.15568756 0.76191962 0.59325421 0.10471493 0.43227929 0.17303348 0.10126841 0.68279535 0.17460640 0.65491823 0.45792181 0.72490983 0.64018258 0.46829519 0.68388484 0.63455565 0.80759221 0.67225122 0.72153658 0.39064696 0.68038527 0.38762780 0.56230168 0.68115846 0.87485885 0.14052217 0.67058016 0.53641447 0.42350993 0.79352573 0.66618432 0.57902426 0.79560303 0.56389518 position of ions in cartesian coordinates (Angst): 6.49738570 7.76676068 0.68761862 6.49888729 9.75209062 4.82049474 0.74888863 7.76760708 2.09371994 0.75087177 9.69938325 3.44705237 6.54005154 13.69405717 4.71425102 0.79008906 13.60490008 3.34649820 6.51051642 11.60357842 0.70127346 6.46997004 5.79614299 4.78997182 0.75958609 11.60605406 2.09340967 0.72293509 5.77962321 3.40509397 2.64806068 16.63820158 5.65240888 6.49667671 7.78337239 6.11503699 6.50653813 9.70182925 10.17639251 0.75048079 7.78591742 7.51112631 0.75840796 9.75953804 8.80068222 6.51308379 13.59828690 10.28120886 0.75705872 13.69672630 8.91081587 6.51177164 11.74892118 6.10414056 6.46961455 5.77727370 10.21668934 0.75616528 11.75478495 7.51227452 0.72248749 5.79637067 8.83190404 2.66445412 7.76559542 0.68825119 2.66877220 9.75040263 4.81799925 4.58065757 7.76433392 2.09163453 4.58550969 9.69571728 3.44357068 2.72426270 13.64958436 4.69201057 4.64013847 13.59728905 3.32843520 2.67170541 11.59662714 0.71131277 2.63963572 5.79447602 4.78961993 4.59661674 11.59925195 2.08371347 4.55485591 5.77711795 3.40327418 2.66696157 7.78226462 6.11435608 2.67050368 9.70073415 10.17905966 4.58172573 7.78594426 7.51360999 4.58812602 9.75607949 8.80649576 2.66119899 13.58786391 10.29813124 4.57354230 13.64602755 8.93816825 2.67452497 11.73726201 6.11199605 2.63707157 5.77597016 10.21764009 4.59402178 11.74023683 7.50552615 4.55338076 5.79630685 8.83318110 4.62286209 16.65838251 8.02911504 2.78030257 15.01651333 5.61279230 0.85401318 14.93162446 2.30883728 2.55571780 4.49921665 5.86897375 0.63834772 4.47145281 2.34113080 2.76600085 14.90699777 0.49973077 0.85573738 15.10419365 8.04649053 2.55374585 4.46851015 0.44506037 0.63983506 4.50452908 7.74824101 6.45871831 15.08553026 5.60848503 4.70199593 14.91443000 2.28364997 6.38665943 4.50239078 5.87100400 4.47101539 4.46819915 2.34028701 6.60362646 14.92369205 0.48077423 4.53666087 15.03554850 8.05225205 6.38704718 4.47035973 0.44468291 4.47087860 4.50504142 7.74908707 0.08912561 15.01897200 1.65504760 7.14767215 4.41989018 6.52318846 1.39705624 4.38409286 1.68871821 2.00308514 15.02263720 1.14977000 0.12048661 15.73245132 8.02709107 7.14516563 4.38575249 1.09829052 1.40116404 4.42037796 7.09688375 7.20227672 15.72513179 5.61347375 3.92641887 15.01460728 1.64302160 3.31615909 4.41642353 6.52158845 5.22928258 4.38224937 1.68722657 5.83866624 15.02487477 1.13482292 3.31259943 4.38228052 1.09747209 5.23232905 4.42211661 7.09751914 3.50910062 18.35921134 6.93782507 3.58859287 17.32020423 6.87684456 6.18865986 17.02556885 7.81947952 2.99356672 17.23157343 4.20082325 4.30897400 17.25115539 9.48107282 1.07683544 16.98324725 5.81326308 3.24539894 20.09699134 7.21961268 4.43712081 20.14960146 6.11107868 -------------------------------------------------------------------------------------------------------- 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 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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 2356 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 : 1704 total energy-change (2. order) : 0.2088350E+04 (-0.1160657E+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 = 21721.24792450 -Hartree energ DENC = -35904.78768683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69538893 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00286460 eigenvalues EBANDS = -537.89552888 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.35031521 eV energy without entropy = 2088.34745062 energy(sigma->0) = 2088.34936035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2228936E+04 (-0.2139826E+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 = 21721.24792450 -Hartree energ DENC = -35904.78768683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69538893 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00658720 eigenvalues EBANDS = -2766.83490073 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.58533404 eV energy without entropy = -140.59192124 energy(sigma->0) = -140.58752977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3212840E+03 (-0.3176399E+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 = 21721.24792450 -Hartree energ DENC = -35904.78768683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69538893 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00187963 eigenvalues EBANDS = -3088.11045432 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.86935446 eV energy without entropy = -461.86747483 energy(sigma->0) = -461.86872792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1355487E+02 (-0.1332050E+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 = 21721.24792450 -Hartree energ DENC = -35904.78768683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69538893 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01074834 eigenvalues EBANDS = -3101.65645989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.42422874 eV energy without entropy = -475.41348040 energy(sigma->0) = -475.42064596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4912975E+00 (-0.4909928E+00) number of electron 325.9999916 magnetization augmentation part 12.3716703 magnetization Broyden mixing: rms(total) = 0.43477E+01 rms(broyden)= 0.43446E+01 rms(prec ) = 0.45558E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -35904.78768683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69538893 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01361325 eigenvalues EBANDS = -3102.14489247 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.91552623 eV energy without entropy = -475.90191298 energy(sigma->0) = -475.91098848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1762313E+02 (-0.2026650E+02) number of electron 325.9999883 magnetization augmentation part 7.8863085 magnetization Broyden mixing: rms(total) = 0.41115E+01 rms(broyden)= 0.41096E+01 rms(prec ) = 0.45056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5398 0.5398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36288.59343675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.14503707 PAW double counting = 19956.57131994 -19288.24705378 entropy T*S EENTRO = 0.04155890 eigenvalues EBANDS = -2721.33961809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.29239400 eV energy without entropy = -458.33395290 energy(sigma->0) = -458.30624697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) : 0.6683198E+01 (-0.4070850E+01) number of electron 325.9999952 magnetization augmentation part 9.5970947 magnetization Broyden mixing: rms(total) = 0.21865E+01 rms(broyden)= 0.21839E+01 rms(prec ) = 0.23263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7631 1.1606 0.3657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36330.32129829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51861090 PAW double counting = 23594.68746201 -22924.29484829 entropy T*S EENTRO = -0.02315657 eigenvalues EBANDS = -2673.30576452 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.60919604 eV energy without entropy = -451.58603947 energy(sigma->0) = -451.60147718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6277450E+01 (-0.9650925E+00) number of electron 325.9999914 magnetization augmentation part 9.1009554 magnetization Broyden mixing: rms(total) = 0.11222E+01 rms(broyden)= 0.11139E+01 rms(prec ) = 0.11418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8756 1.3671 0.8990 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36372.27346566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.33628084 PAW double counting = 29074.60808925 -28405.14557417 entropy T*S EENTRO = -0.02996757 eigenvalues EBANDS = -2628.95690770 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33174629 eV energy without entropy = -445.30177873 energy(sigma->0) = -445.32175711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.6268902E+00 (-0.3950074E+00) number of electron 325.9999921 magnetization augmentation part 9.1699551 magnetization Broyden mixing: rms(total) = 0.64168E+00 rms(broyden)= 0.63998E+00 rms(prec ) = 0.65954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9480 1.7404 0.3640 0.8437 0.8437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36398.25242302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.17944066 PAW double counting = 32140.84276933 -31471.55362685 entropy T*S EENTRO = -0.01745280 eigenvalues EBANDS = -2605.03336215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70485612 eV energy without entropy = -444.68740332 energy(sigma->0) = -444.69903852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.2629364E+00 (-0.7910979E-01) number of electron 325.9999915 magnetization augmentation part 9.1354628 magnetization Broyden mixing: rms(total) = 0.32140E+00 rms(broyden)= 0.32014E+00 rms(prec ) = 0.33069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0804 2.2778 1.0815 1.0815 0.3618 0.5994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36418.63430622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.40034726 PAW double counting = 33963.02913832 -33293.78297732 entropy T*S EENTRO = -0.02181461 eigenvalues EBANDS = -2586.56210586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44191971 eV energy without entropy = -444.42010510 energy(sigma->0) = -444.43464818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4103119E-01 (-0.2759004E-01) number of electron 325.9999919 magnetization augmentation part 9.1610061 magnetization Broyden mixing: rms(total) = 0.92582E-01 rms(broyden)= 0.91759E-01 rms(prec ) = 0.10350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 2.2764 1.3396 0.9249 0.9249 0.3619 0.6277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36434.45696151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02094777 PAW double counting = 35110.23244253 -34440.84016667 entropy T*S EENTRO = -0.02320781 eigenvalues EBANDS = -2572.46374154 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40088852 eV energy without entropy = -444.37768071 energy(sigma->0) = -444.39315258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8123462E-02 (-0.1496906E-01) number of electron 325.9999915 magnetization augmentation part 9.0765766 magnetization Broyden mixing: rms(total) = 0.15890E+00 rms(broyden)= 0.15794E+00 rms(prec ) = 0.16977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 2.2718 2.0532 0.3613 0.8293 0.8293 0.7554 0.6480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36433.01536979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12501018 PAW double counting = 35069.30134976 -34399.82358900 entropy T*S EENTRO = -0.02571622 eigenvalues EBANDS = -2574.10049562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40901198 eV energy without entropy = -444.38329576 energy(sigma->0) = -444.40043991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5506006E-02 (-0.2177271E-01) number of electron 325.9999920 magnetization augmentation part 9.1803378 magnetization Broyden mixing: rms(total) = 0.93300E-01 rms(broyden)= 0.91526E-01 rms(prec ) = 0.10318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1047 2.2978 2.2978 0.9553 0.9553 0.8860 0.6399 0.3605 0.4450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36433.88024992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13110407 PAW double counting = 34947.80337181 -34278.20956393 entropy T*S EENTRO = -0.02494988 eigenvalues EBANDS = -2573.35301684 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40350598 eV energy without entropy = -444.37855610 energy(sigma->0) = -444.39518935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.2519767E-02 (-0.9615057E-03) number of electron 325.9999918 magnetization augmentation part 9.1598589 magnetization Broyden mixing: rms(total) = 0.25201E-01 rms(broyden)= 0.24839E-01 rms(prec ) = 0.29333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1104 2.3478 2.2832 1.3027 0.8969 0.8969 0.7895 0.6595 0.3606 0.4566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36433.58350690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18017977 PAW double counting = 34888.81542926 -34219.21579006 entropy T*S EENTRO = -0.01855221 eigenvalues EBANDS = -2573.70854479 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40098621 eV energy without entropy = -444.38243400 energy(sigma->0) = -444.39480214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.3202593E-02 (-0.2393006E-03) number of electron 325.9999918 magnetization augmentation part 9.1502399 magnetization Broyden mixing: rms(total) = 0.11003E-01 rms(broyden)= 0.10774E-01 rms(prec ) = 0.14295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1272 2.5883 2.1114 1.4719 0.9597 0.9597 0.9827 0.3606 0.6889 0.6889 0.4602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36434.68531010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27042982 PAW double counting = 34907.75863341 -34238.17536954 entropy T*S EENTRO = -0.01925216 eigenvalues EBANDS = -2572.68311895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40418880 eV energy without entropy = -444.38493665 energy(sigma->0) = -444.39777142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.2733132E-02 (-0.1192253E-03) number of electron 325.9999918 magnetization augmentation part 9.1433666 magnetization Broyden mixing: rms(total) = 0.67208E-02 rms(broyden)= 0.65559E-02 rms(prec ) = 0.90256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 2.7875 2.4291 1.9651 0.8787 0.8787 0.9696 0.9696 0.8382 0.3606 0.6629 0.4569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36435.26404363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31095337 PAW double counting = 34910.15960872 -34240.57504528 entropy T*S EENTRO = -0.01991110 eigenvalues EBANDS = -2572.14828272 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40692194 eV energy without entropy = -444.38701083 energy(sigma->0) = -444.40028490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2798729E-02 (-0.5434604E-04) number of electron 325.9999918 magnetization augmentation part 9.1418520 magnetization Broyden mixing: rms(total) = 0.63401E-02 rms(broyden)= 0.63003E-02 rms(prec ) = 0.76407E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2455 3.1052 2.4788 2.0829 0.9821 0.9821 1.0698 0.9958 0.9958 0.3606 0.7619 0.6718 0.4592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36435.63447254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32408770 PAW double counting = 34889.77542471 -34220.19293708 entropy T*S EENTRO = -0.02027264 eigenvalues EBANDS = -2571.79134953 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40972066 eV energy without entropy = -444.38944802 energy(sigma->0) = -444.40296312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2078360E-02 (-0.4989577E-04) number of electron 325.9999918 magnetization augmentation part 9.1435241 magnetization Broyden mixing: rms(total) = 0.55225E-02 rms(broyden)= 0.55146E-02 rms(prec ) = 0.62603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2553 3.5195 2.5030 2.1467 1.1634 1.1634 0.9482 0.9482 0.8435 0.8435 0.3606 0.7478 0.6731 0.4581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36435.75936098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31930933 PAW double counting = 34881.58073180 -34211.99636181 entropy T*S EENTRO = -0.02041822 eigenvalues EBANDS = -2571.66549787 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41179902 eV energy without entropy = -444.39138081 energy(sigma->0) = -444.40499295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1504907E-02 (-0.2307782E-04) number of electron 325.9999918 magnetization augmentation part 9.1458799 magnetization Broyden mixing: rms(total) = 0.28621E-02 rms(broyden)= 0.28545E-02 rms(prec ) = 0.32761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 3.8713 2.5093 2.5093 1.2684 1.2684 1.0569 1.0569 0.9228 0.9228 0.3606 0.8514 0.8105 0.6686 0.4586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36435.93713530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32031103 PAW double counting = 34879.94572951 -34210.35959843 entropy T*S EENTRO = -0.02022318 eigenvalues EBANDS = -2571.49218628 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41330393 eV energy without entropy = -444.39308075 energy(sigma->0) = -444.40656287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.9780843E-03 (-0.1106677E-04) number of electron 325.9999918 magnetization augmentation part 9.1466488 magnetization Broyden mixing: rms(total) = 0.16736E-02 rms(broyden)= 0.16596E-02 rms(prec ) = 0.19625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 5.4931 2.7458 2.5768 1.6950 1.2333 1.2333 0.9910 0.9910 0.9070 0.9070 0.9332 0.3606 0.7482 0.6725 0.4586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36436.10222050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32161839 PAW double counting = 34887.64482499 -34218.05723612 entropy T*S EENTRO = -0.02006824 eigenvalues EBANDS = -2571.33099924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41428202 eV energy without entropy = -444.39421378 energy(sigma->0) = -444.40759260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.5025069E-03 (-0.5929811E-05) number of electron 325.9999918 magnetization augmentation part 9.1465457 magnetization Broyden mixing: rms(total) = 0.19856E-02 rms(broyden)= 0.19829E-02 rms(prec ) = 0.21911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 5.7897 2.8296 2.5225 1.8758 1.1636 1.1636 1.0645 1.0645 0.9517 0.9517 0.3606 0.9537 0.4586 0.6680 0.7307 0.7307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36436.21959913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32260259 PAW double counting = 34892.10430496 -34222.51768077 entropy T*S EENTRO = -0.02000997 eigenvalues EBANDS = -2571.21420091 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41478452 eV energy without entropy = -444.39477456 energy(sigma->0) = -444.40811453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) :-0.1081433E-03 (-0.9187379E-06) number of electron 325.9999918 magnetization augmentation part 9.1461791 magnetization Broyden mixing: rms(total) = 0.13307E-02 rms(broyden)= 0.13300E-02 rms(prec ) = 0.14686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 5.9519 2.9015 2.3642 2.1689 1.3893 1.3893 0.3606 1.0022 1.0022 1.0644 1.0644 0.9125 0.9125 0.8704 0.7586 0.6711 0.4586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36436.21917855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32130919 PAW double counting = 34891.69909933 -34222.11258582 entropy T*S EENTRO = -0.02006005 eigenvalues EBANDS = -2571.21327547 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41489267 eV energy without entropy = -444.39483261 energy(sigma->0) = -444.40820598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.1004930E-03 (-0.1040645E-05) number of electron 325.9999918 magnetization augmentation part 9.1458479 magnetization Broyden mixing: rms(total) = 0.46482E-03 rms(broyden)= 0.44943E-03 rms(prec ) = 0.50304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 6.4178 3.0845 2.3580 2.3580 1.4496 1.4496 1.1004 1.1004 0.3606 0.9667 0.9667 0.4586 0.9424 0.9424 0.6714 0.7523 0.9042 0.9042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36436.20933322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31966924 PAW double counting = 34890.61992831 -34221.03338301 entropy T*S EENTRO = -0.02015358 eigenvalues EBANDS = -2571.22151960 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41499316 eV energy without entropy = -444.39483957 energy(sigma->0) = -444.40827530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.5692612E-04 (-0.3395932E-06) number of electron 325.9999918 magnetization augmentation part 9.1458274 magnetization Broyden mixing: rms(total) = 0.36602E-03 rms(broyden)= 0.36464E-03 rms(prec ) = 0.40103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5491 6.9138 3.1913 2.5333 2.5333 1.5975 1.2719 1.2719 0.3606 1.1483 1.1483 0.9877 0.9877 0.4586 0.9024 0.9024 0.9862 0.6707 0.7836 0.7836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36436.23049861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31988566 PAW double counting = 34890.61144906 -34221.02507441 entropy T*S EENTRO = -0.02016211 eigenvalues EBANDS = -2571.20044839 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41505009 eV energy without entropy = -444.39488798 energy(sigma->0) = -444.40832938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3234655E-04 (-0.3265407E-06) number of electron 325.9999918 magnetization augmentation part 9.1456667 magnetization Broyden mixing: rms(total) = 0.29223E-03 rms(broyden)= 0.29138E-03 rms(prec ) = 0.32584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5335 7.0792 3.2863 2.4852 2.4852 1.6213 1.2003 1.2003 1.2037 1.2037 0.3606 1.0151 1.0151 0.4586 0.9500 0.9500 0.6713 0.9677 0.8838 0.8838 0.7486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36436.26135742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32133133 PAW double counting = 34891.41053670 -34221.82431017 entropy T*S EENTRO = -0.02017163 eigenvalues EBANDS = -2571.17090996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41508243 eV energy without entropy = -444.39491080 energy(sigma->0) = -444.40835855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9649586E-05 (-0.9760762E-07) number of electron 325.9999918 magnetization augmentation part 9.1456667 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.24792450 -Hartree energ DENC = -36436.26262993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32121501 PAW double counting = 34891.44627185 -34221.85997895 entropy T*S EENTRO = -0.02015961 eigenvalues EBANDS = -2571.16960916 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41509208 eV energy without entropy = -444.39493248 energy(sigma->0) = -444.40837221 -------------------------------------------------------------------------------------------------------- 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 -89.5860 2 -89.6347 3 -89.5866 4 -89.5995 5 -89.7255 6 -89.7448 7 -89.4608 8 -89.9297 9 -89.4663 10 -89.9223 11 -90.5889 12 -89.5595 13 -89.6007 14 -89.5616 15 -89.6407 16 -89.7236 17 -89.7328 18 -89.5744 19 -89.9209 20 -89.5797 21 -89.9304 22 -89.5839 23 -89.6414 24 -89.5849 25 -89.5999 26 -89.8724 27 -89.6987 28 -89.4436 29 -89.9312 30 -89.4476 31 -89.9211 32 -89.5623 33 -89.6005 34 -89.5631 35 -89.6447 36 -89.6844 37 -89.8587 38 -89.6006 39 -89.9209 40 -89.6021 41 -89.9295 42 -90.5492 43 -76.6226 44 -76.5959 45 -76.7242 46 -76.7293 47 -76.5295 48 -76.3698 49 -76.7295 50 -76.7260 51 -76.3298 52 -76.5405 53 -76.7226 54 -76.7270 55 -76.5559 56 -76.5989 57 -76.7284 58 -76.7231 59 -39.8107 60 -40.0295 61 -40.0618 62 -39.7596 63 -40.3889 64 -40.0601 65 -40.0336 66 -40.1938 67 -39.7229 68 -40.0332 69 -40.0606 70 -39.7270 71 -40.0623 72 -40.0296 73 -38.6543 74 -68.5019 75 -80.8608 76 -80.5363 77 -80.5757 78 -80.9835 79 -79.9774 80 -79.7367 E-fermi : -0.5446 XC(G=0): -5.5611 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2522 2.00000 2 -25.1590 2.00000 3 -24.5802 2.00000 4 -24.5675 2.00000 5 -24.1503 2.00000 6 -21.4653 2.00000 7 -21.4222 2.00000 8 -21.3612 2.00000 9 -20.9341 2.00000 10 -20.9334 2.00000 11 -20.9287 2.00000 12 -20.9284 2.00000 13 -20.9262 2.00000 14 -20.7944 2.00000 15 -20.7759 2.00000 16 -20.7624 2.00000 17 -20.7037 2.00000 18 -20.6455 2.00000 19 -20.5918 2.00000 20 -20.4932 2.00000 21 -20.4319 2.00000 22 -20.2223 2.00000 23 -16.5399 2.00000 24 -12.1108 2.00000 25 -11.4467 2.00000 26 -11.1225 2.00000 27 -11.0375 2.00000 28 -10.7490 2.00000 29 -10.7298 2.00000 30 -10.4904 2.00000 31 -10.4274 2.00000 32 -10.2375 2.00000 33 -10.2057 2.00000 34 -10.0913 2.00000 35 -10.0749 2.00000 36 -9.9850 2.00000 37 -9.9815 2.00000 38 -9.8460 2.00000 39 -9.8095 2.00000 40 -9.7919 2.00000 41 -9.5141 2.00000 42 -9.4769 2.00000 43 -9.3950 2.00000 44 -9.3817 2.00000 45 -9.2495 2.00000 46 -9.1583 2.00000 47 -9.0803 2.00000 48 -8.9081 2.00000 49 -8.8389 2.00000 50 -8.6894 2.00000 51 -8.6251 2.00000 52 -8.4955 2.00000 53 -8.4407 2.00000 54 -8.2514 2.00000 55 -8.1526 2.00000 56 -8.0297 2.00000 57 -7.9274 2.00000 58 -7.7694 2.00000 59 -7.5970 2.00000 60 -7.5578 2.00000 61 -7.4827 2.00000 62 -7.4455 2.00000 63 -7.3778 2.00000 64 -7.3599 2.00000 65 -7.1061 2.00000 66 -7.0585 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13.64603 8.93817 0.016818 -0.132802 0.070540 2.67452 11.73726 6.11200 -0.000024 -0.015742 -0.022611 2.63707 5.77597 10.21764 0.000903 0.004910 -0.006788 4.59402 11.74024 7.50553 0.002426 -0.000216 0.032490 4.55338 5.79631 8.83318 0.001583 0.005519 0.005297 4.62286 16.65838 8.02912 0.271755 0.083438 0.188759 2.78030 15.01651 5.61279 0.002923 0.213505 0.104272 0.85401 14.93162 2.30884 -0.015488 0.003847 -0.013039 2.55572 4.49922 5.86897 0.005254 0.000334 0.006557 0.63835 4.47145 2.34113 0.005514 -0.001878 -0.007296 2.76600 14.90700 0.49973 0.006214 0.009485 0.011339 0.85574 15.10419 8.04649 0.377050 -0.260678 -0.036210 2.55375 4.46851 0.44506 0.005013 -0.003064 0.006464 0.63984 4.50453 7.74824 0.004190 -0.001253 -0.004813 6.45872 15.08553 5.60849 0.055369 0.109196 0.035249 4.70200 14.91443 2.28365 -0.006002 0.007310 -0.011199 6.38666 4.50239 5.87100 0.004663 -0.003302 0.005850 4.47102 4.46820 2.34029 0.004427 -0.003229 -0.007509 6.60363 14.92369 0.48077 0.027412 0.007877 -0.010354 4.53666 15.03555 8.05225 -0.025707 0.127785 -0.078922 6.38705 4.47036 0.44468 0.004455 -0.002837 0.006728 4.47088 4.50504 7.74909 0.005801 -0.003430 -0.006649 0.08913 15.01897 1.65505 0.004973 0.011889 0.004148 7.14767 4.41989 6.52319 -0.000604 -0.002172 -0.002498 1.39706 4.38409 1.68872 -0.001512 -0.001022 0.002241 2.00309 15.02264 1.14977 -0.008173 0.009076 0.010282 0.12049 15.73245 8.02709 -0.415129 0.359581 -0.013453 7.14517 4.38575 1.09829 -0.001067 -0.001864 -0.002146 1.40116 4.42038 7.09688 0.000024 -0.001538 0.001404 7.20228 15.72513 5.61347 -0.065578 -0.035701 -0.006177 3.92642 15.01461 1.64302 0.008522 0.008262 0.009227 3.31616 4.41642 6.52159 -0.000690 -0.000135 -0.002125 5.22928 4.38225 1.68723 -0.001235 -0.001267 0.002070 5.83867 15.02487 1.13482 -0.019202 0.005136 0.006357 3.31260 4.38228 1.09747 -0.000740 -0.001220 -0.001828 5.23233 4.42212 7.09752 -0.001038 -0.002053 0.002189 3.50910 18.35921 6.93783 -0.008831 -0.047285 0.016132 3.58859 17.32020 6.87684 -0.082605 0.040449 -0.110904 6.18866 17.02557 7.81948 -0.180782 -0.074671 -0.014082 2.99357 17.23157 4.20082 -0.003225 -0.129662 0.261508 4.30897 17.25116 9.48107 -0.006516 -0.065096 -0.045649 1.07684 16.98325 5.81326 -0.024285 -0.041701 0.008980 3.24540 20.09699 7.21961 0.049164 -0.008737 -0.049275 4.43712 20.14960 6.11108 -0.014188 0.059108 0.020780 ----------------------------------------------------------------------------------- total drift: -0.048801 -0.034369 -0.022979 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4150920814 eV energy without entropy= -444.3949324751 energy(sigma->0) = -444.40837221 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.723 0.924 0.061 1.708 3 0.724 0.926 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.705 0.926 0.164 1.795 6 0.709 0.928 0.151 1.788 7 0.725 0.939 0.059 1.723 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.627 0.950 0.479 2.056 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.923 0.060 1.707 16 0.709 0.929 0.151 1.789 17 0.705 0.926 0.164 1.795 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.700 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.716 26 0.704 0.921 0.167 1.792 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.060 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.772 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.709 0.931 0.152 1.792 37 0.704 0.921 0.167 1.793 38 0.724 0.922 0.056 1.702 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.954 0.483 2.064 43 1.236 2.977 0.005 4.218 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.245 2.949 0.010 4.204 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.195 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.979 0.005 4.220 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.151 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.004 0.000 0.149 74 0.959 2.265 0.008 3.232 75 1.472 3.751 0.005 5.228 76 1.474 3.746 0.006 5.226 77 1.474 3.749 0.006 5.229 78 1.472 3.754 0.005 5.231 79 1.503 3.555 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.40 5.00 177.23 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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): 729.371 User time (sec): 727.744 System time (sec): 1.628 Elapsed time (sec): 729.774 Maximum memory used (kb): 1584212. Average memory used (kb): N/A Minor page faults: 169212 Major page faults: 0 Voluntary context switches: 9012