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 11:22:52 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 2.35 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 3 2.36 2 2.36 23 2.36 5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.68 5 2.35 9 2.36 26 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.344 0.658 0.523- 76 1.58 78 1.62 43 1.65 74 1.68 12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.36 17 0.098 0.540 0.824- 48 1.67 16 2.34 36 2.36 20 2.39 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 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 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.36 6 2.36 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39 30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37 31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.597 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 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 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.659 0.741- 77 1.59 75 1.61 56 1.63 74 1.67 43 0.359 0.593 0.520- 11 1.65 26 1.66 44 0.112 0.589 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 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 0.116 0.597 0.747- 63 0.96 17 1.67 49 0.333 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.847 0.595 0.521- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.592 0.595 0.742- 42 1.63 37 1.65 57 0.834 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 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.027 0.623 0.734- 48 0.96 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.521- 51 0.98 67 0.513 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 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 0.456 0.727 0.640- 74 1.07 74 0.468 0.684 0.635- 73 1.07 42 1.67 11 1.68 75 0.805 0.673 0.721- 42 1.61 76 0.377 0.680 0.388- 11 1.58 77 0.559 0.681 0.876- 42 1.59 78 0.138 0.669 0.545- 11 1.62 79 0.428 0.793 0.664- 80 1.69 80 0.571 0.778 0.551- 79 1.69 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848050060 0.306856870 0.063201080 0.848395840 0.385072060 0.444711680 0.097904640 0.306834360 0.193133680 0.098248350 0.383023880 0.317944750 0.854842320 0.541008590 0.435408770 0.103280610 0.537200220 0.307850250 0.848789570 0.458109430 0.065322570 0.844418490 0.229031590 0.442061890 0.099096660 0.458189290 0.192977840 0.094426060 0.228363040 0.314141320 0.344397060 0.658096020 0.522559910 0.848101870 0.307474750 0.564305550 0.849138260 0.383304120 0.939037200 0.098093680 0.307729400 0.693493310 0.099181160 0.385736440 0.812044770 0.849270600 0.536752150 0.949492610 0.098044180 0.540304240 0.823828400 0.849941290 0.463931330 0.562392630 0.844450920 0.228281230 0.942769490 0.099005170 0.464212890 0.692614620 0.094463540 0.229122930 0.814954000 0.347881040 0.306827210 0.063254090 0.348692490 0.384741510 0.444282960 0.597970350 0.306807130 0.192941060 0.598800330 0.383003810 0.317667370 0.354538580 0.539225860 0.433481830 0.605634130 0.537662800 0.307925650 0.349622570 0.458016840 0.066045010 0.344523830 0.228881830 0.441994990 0.599907450 0.458462330 0.193769880 0.594484630 0.228328440 0.313951760 0.347995990 0.307276720 0.564322050 0.348906600 0.383302410 0.939294620 0.598075620 0.307599980 0.693372750 0.599036610 0.385443170 0.812386050 0.348595460 0.536568610 0.950518700 0.597472040 0.539599920 0.823584670 0.349552180 0.463192120 0.563206300 0.344326240 0.228258520 0.942847580 0.599890150 0.463823360 0.692420500 0.594387570 0.229051280 0.815018000 0.602295240 0.659235690 0.740999500 0.359229260 0.593285950 0.519925280 0.111738220 0.589483900 0.212286510 0.333533240 0.177698230 0.541408740 0.083352100 0.176711200 0.216025080 0.361128250 0.588670840 0.046087990 0.115616980 0.597395320 0.746998980 0.333381950 0.176660340 0.041104850 0.083589360 0.178192040 0.714819080 0.846835680 0.595183080 0.520678060 0.614197300 0.589106100 0.210153380 0.833487830 0.177922410 0.541680400 0.583594320 0.176658730 0.215879220 0.862246390 0.589197900 0.044185480 0.591781100 0.594857130 0.742299530 0.833597610 0.176700850 0.041077620 0.583473150 0.178112200 0.714922870 0.011968690 0.593290130 0.151990640 0.932749860 0.174641370 0.601869380 0.182359380 0.173209730 0.155875970 0.261501410 0.593317570 0.106236170 0.026906810 0.623342540 0.734357300 0.932479360 0.173295630 0.101394130 0.182943750 0.174769190 0.654771580 0.942174560 0.621029500 0.521139970 0.512891520 0.593268190 0.151027900 0.432669310 0.174402870 0.601665210 0.682502720 0.173197630 0.155613090 0.762266690 0.593284250 0.104733490 0.432411250 0.173191460 0.101261400 0.682804390 0.174780410 0.654812040 0.456381060 0.726504900 0.640182130 0.467511620 0.684467780 0.634908330 0.805167590 0.673249870 0.721330560 0.377196440 0.679919740 0.388197240 0.558863680 0.680836660 0.875531480 0.138243170 0.669410110 0.545318750 0.427720050 0.792782750 0.664304280 0.571417150 0.778461450 0.550665560 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) 0.84805006 0.30685687 0.06320108 0.84839584 0.38507206 0.44471168 0.09790464 0.30683436 0.19313368 0.09824835 0.38302388 0.31794475 0.85484232 0.54100859 0.43540877 0.10328061 0.53720022 0.30785025 0.84878957 0.45810943 0.06532257 0.84441849 0.22903159 0.44206189 0.09909666 0.45818929 0.19297784 0.09442606 0.22836304 0.31414132 0.34439706 0.65809602 0.52255991 0.84810187 0.30747475 0.56430555 0.84913826 0.38330412 0.93903720 0.09809368 0.30772940 0.69349331 0.09918116 0.38573644 0.81204477 0.84927060 0.53675215 0.94949261 0.09804418 0.54030424 0.82382840 0.84994129 0.46393133 0.56239263 0.84445092 0.22828123 0.94276949 0.09900517 0.46421289 0.69261462 0.09446354 0.22912293 0.81495400 0.34788104 0.30682721 0.06325409 0.34869249 0.38474151 0.44428296 0.59797035 0.30680713 0.19294106 0.59880033 0.38300381 0.31766737 0.35453858 0.53922586 0.43348183 0.60563413 0.53766280 0.30792565 0.34962257 0.45801684 0.06604501 0.34452383 0.22888183 0.44199499 0.59990745 0.45846233 0.19376988 0.59448463 0.22832844 0.31395176 0.34799599 0.30727672 0.56432205 0.34890660 0.38330241 0.93929462 0.59807562 0.30759998 0.69337275 0.59903661 0.38544317 0.81238605 0.34859546 0.53656861 0.95051870 0.59747204 0.53959992 0.82358467 0.34955218 0.46319212 0.56320630 0.34432624 0.22825852 0.94284758 0.59989015 0.46382336 0.69242050 0.59438757 0.22905128 0.81501800 0.60229524 0.65923569 0.74099950 0.35922926 0.59328595 0.51992528 0.11173822 0.58948390 0.21228651 0.33353324 0.17769823 0.54140874 0.08335210 0.17671120 0.21602508 0.36112825 0.58867084 0.04608799 0.11561698 0.59739532 0.74699898 0.33338195 0.17666034 0.04110485 0.08358936 0.17819204 0.71481908 0.84683568 0.59518308 0.52067806 0.61419730 0.58910610 0.21015338 0.83348783 0.17792241 0.54168040 0.58359432 0.17665873 0.21587922 0.86224639 0.58919790 0.04418548 0.59178110 0.59485713 0.74229953 0.83359761 0.17670085 0.04107762 0.58347315 0.17811220 0.71492287 0.01196869 0.59329013 0.15199064 0.93274986 0.17464137 0.60186938 0.18235938 0.17320973 0.15587597 0.26150141 0.59331757 0.10623617 0.02690681 0.62334254 0.73435730 0.93247936 0.17329563 0.10139413 0.18294375 0.17476919 0.65477158 0.94217456 0.62102950 0.52113997 0.51289152 0.59326819 0.15102790 0.43266931 0.17440287 0.60166521 0.68250272 0.17319763 0.15561309 0.76226669 0.59328425 0.10473349 0.43241125 0.17319146 0.10126140 0.68280439 0.17478041 0.65481204 0.45638106 0.72650490 0.64018213 0.46751162 0.68446778 0.63490833 0.80516759 0.67324987 0.72133056 0.37719644 0.67991974 0.38819724 0.55886368 0.68083666 0.87553148 0.13824317 0.66941011 0.54531875 0.42772005 0.79278275 0.66430428 0.57141715 0.77846145 0.55066556 position of ions in cartesian coordinates (Angst): 6.49869241 7.77151846 0.68492654 6.50134216 9.75241201 4.81945610 0.75025305 7.77094837 2.09303990 0.75288693 9.70053939 3.44564992 6.55074218 13.70169175 4.71863805 0.79144964 13.60524021 3.33625320 6.50435935 11.60217105 0.70791767 6.47086333 5.80049985 4.79073964 0.75938762 11.60419360 2.09135103 0.72359634 5.78356802 3.40443116 2.63914911 16.66707142 5.66311761 6.49908944 7.78716701 6.11552596 6.50703140 9.70763680 10.17659029 0.75170168 7.79361633 7.51556731 0.76003515 9.76923823 8.80034030 6.50804553 13.59389230 10.28989828 0.75132236 13.68385324 8.92804257 6.51318510 11.74961765 6.09479515 6.47111185 5.78149609 10.21703808 0.75868652 11.75674849 7.50604472 0.72388355 5.80281315 8.83186839 2.66584720 7.77076729 0.68550102 2.67206542 9.74404043 4.81480995 4.58230659 7.77025874 2.09095243 4.58866681 9.70003109 3.44264388 2.71686459 13.65654198 4.69775530 4.64103490 13.61695561 3.33707033 2.67919272 11.59982609 0.71574695 2.64012056 5.79670700 4.79001463 4.59715078 11.61110866 2.09993457 4.55559517 5.78269174 3.40237685 2.66672807 7.78215167 6.11570478 2.67370617 9.70759350 10.17938001 4.58311328 7.79033861 7.51426077 4.59047745 9.76181081 8.80403884 2.67132187 13.58924393 10.30101829 4.57848799 13.66601549 8.92540120 2.67865331 11.73089627 6.10361311 2.63860641 5.78092093 10.21788436 4.59701821 11.74688318 7.50394099 4.55485139 5.80099853 8.83256197 4.61544865 16.69593493 8.03040424 2.75280974 15.02567863 5.63456544 0.85626115 14.92938715 2.30060410 2.55589857 4.50042091 5.86738728 0.63873548 4.47542319 2.34111996 2.76736189 14.90879543 0.49946753 0.88598448 15.12975335 8.09542217 2.55473922 4.47413510 0.44546395 0.64055362 4.51292724 7.74668022 6.48938650 15.07372572 5.64272351 4.70665533 14.91981891 2.27748682 6.38710059 4.50609854 5.87033133 4.47214163 4.47409433 2.33953924 6.60748031 14.92214385 0.47884953 4.53487775 15.06547065 8.04449300 6.38794185 4.47516107 0.44516885 4.47121310 4.51090520 7.74780502 0.09171727 15.02578449 1.64716208 7.14775545 4.42300226 6.52261496 1.39743816 4.38674426 1.68926841 2.00391145 15.02647944 1.15130900 0.20618958 15.78689784 7.95842099 7.14568258 4.38891978 1.09883455 1.40191625 4.42623946 7.09592985 7.21997787 15.72831732 5.64772935 3.93033901 15.02522883 1.63672862 3.31558819 4.41696197 6.52040231 5.23008659 4.38643782 1.68641952 5.84132587 15.02563557 1.13502406 3.31361065 4.38628155 1.09739612 5.23239832 4.42652362 7.09636833 3.49729370 18.39960840 6.93782019 3.58258830 17.33496789 6.88066665 6.17007976 17.05086086 7.81724682 2.89049404 17.21978332 4.20699442 4.28262827 17.24300542 9.48836229 1.05937124 16.95361433 5.90976108 3.27766152 20.07817448 7.19923820 4.37882676 19.71547037 5.96770585 -------------------------------------------------------------------------------------------------------- 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 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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 2359 Maximum index for augmentation-charges 4215 (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) : 0.2089460E+04 (-0.1160773E+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 = 22042.44908982 -Hartree energ DENC = -36225.34648056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73992583 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01430436 eigenvalues EBANDS = -537.48400860 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.46018374 eV energy without entropy = 2089.44587938 energy(sigma->0) = 2089.45541562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2231566E+04 (-0.2144313E+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 = 22042.44908982 -Hartree energ DENC = -36225.34648056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73992583 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00575405 eigenvalues EBANDS = -2769.04137641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.10573438 eV energy without entropy = -142.11148843 energy(sigma->0) = -142.10765240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3206158E+03 (-0.3157335E+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 = 22042.44908982 -Hartree energ DENC = -36225.34648056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73992583 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02610298 eigenvalues EBANDS = -3089.62532334 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.72153835 eV energy without entropy = -462.69543536 energy(sigma->0) = -462.71283735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1342433E+02 (-0.1336732E+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 = 22042.44908982 -Hartree energ DENC = -36225.34648056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73992583 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03100499 eigenvalues EBANDS = -3103.04474941 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.14586642 eV energy without entropy = -476.11486143 energy(sigma->0) = -476.13553143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4625168E+00 (-0.4621718E+00) number of electron 325.9999731 magnetization augmentation part 12.3475550 magnetization Broyden mixing: rms(total) = 0.43357E+01 rms(broyden)= 0.43326E+01 rms(prec ) = 0.45395E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36225.34648056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73992583 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03099052 eigenvalues EBANDS = -3103.50728072 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.60838326 eV energy without entropy = -476.57739274 energy(sigma->0) = -476.59805308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2143510E+02 (-0.1491684E+02) number of electron 325.9999786 magnetization augmentation part 7.8833587 magnetization Broyden mixing: rms(total) = 0.40817E+01 rms(broyden)= 0.40799E+01 rms(prec ) = 0.44807E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5439 0.5439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36613.33905784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.99397009 PAW double counting = 19965.20638926 -19296.80019325 entropy T*S EENTRO = 0.01804632 eigenvalues EBANDS = -2714.58340429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -455.17328568 eV energy without entropy = -455.19133200 energy(sigma->0) = -455.17930112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.2231727E+01 (-0.4267623E+01) number of electron 325.9999769 magnetization augmentation part 9.6213742 magnetization Broyden mixing: rms(total) = 0.21973E+01 rms(broyden)= 0.21948E+01 rms(prec ) = 0.23376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7629 1.1617 0.3641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36652.87568233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41682184 PAW double counting = 23614.48368452 -22944.04632175 entropy T*S EENTRO = -0.02172752 eigenvalues EBANDS = -2673.22929771 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.94155893 eV energy without entropy = -452.91983140 energy(sigma->0) = -452.93431642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6929794E+01 (-0.9494433E+00) number of electron 325.9999771 magnetization augmentation part 9.6705928 magnetization Broyden mixing: rms(total) = 0.13233E+01 rms(broyden)= 0.13232E+01 rms(prec ) = 0.14647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 0.4063 0.9464 2.0251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36699.75992535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28125317 PAW double counting = 29113.92692178 -28444.45955586 entropy T*S EENTRO = -0.01842137 eigenvalues EBANDS = -2623.31300106 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01176467 eV energy without entropy = -445.99334330 energy(sigma->0) = -446.00562421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1985207E+01 (-0.2971171E+01) number of electron 325.9999810 magnetization augmentation part 8.2936434 magnetization Broyden mixing: rms(total) = 0.18662E+01 rms(broyden)= 0.18603E+01 rms(prec ) = 0.20715E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9111 1.9492 0.9907 0.3523 0.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36725.58406598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92979772 PAW double counting = 35042.60266144 -34374.41285961 entropy T*S EENTRO = -0.09531214 eigenvalues EBANDS = -2604.76815730 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.99697185 eV energy without entropy = -447.90165971 energy(sigma->0) = -447.96520114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2016919E+01 (-0.1328327E+01) number of electron 325.9999810 magnetization augmentation part 8.8512674 magnetization Broyden mixing: rms(total) = 0.10358E+01 rms(broyden)= 0.10325E+01 rms(prec ) = 0.10785E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7735 1.9628 0.9799 0.3865 0.2691 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36730.86379793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.25378180 PAW double counting = 34835.29085116 -34166.59785091 entropy T*S EENTRO = 0.01191413 eigenvalues EBANDS = -2597.40591537 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98005309 eV energy without entropy = -445.99196722 energy(sigma->0) = -445.98402447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1246004E+00 (-0.2497566E-01) number of electron 325.9999810 magnetization augmentation part 8.9228490 magnetization Broyden mixing: rms(total) = 0.96774E+00 rms(broyden)= 0.96756E+00 rms(prec ) = 0.10065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7694 1.9599 0.9522 0.4753 0.4753 0.3767 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36730.16641781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.38846825 PAW double counting = 34848.70642775 -34179.97820580 entropy T*S EENTRO = 0.04065734 eigenvalues EBANDS = -2598.17734649 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.85545273 eV energy without entropy = -445.89611007 energy(sigma->0) = -445.86900518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.7647967E-02 (-0.2263740E-02) number of electron 325.9999810 magnetization augmentation part 8.8626971 magnetization Broyden mixing: rms(total) = 0.97212E+00 rms(broyden)= 0.97212E+00 rms(prec ) = 0.10206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 1.4005 1.4005 1.5661 1.1771 0.4257 0.4779 0.4779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36730.29690637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58656158 PAW double counting = 34776.31643218 -34107.62046232 entropy T*S EENTRO = 0.02716948 eigenvalues EBANDS = -2598.20685928 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86310070 eV energy without entropy = -445.89027018 energy(sigma->0) = -445.87215719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4533752E-01 (-0.1079082E+00) number of electron 325.9999809 magnetization augmentation part 8.6750385 magnetization Broyden mixing: rms(total) = 0.94738E+00 rms(broyden)= 0.94631E+00 rms(prec ) = 0.10584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1113 2.6127 2.6127 0.8041 0.8041 0.6077 0.6077 0.4525 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36719.21490748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32124293 PAW double counting = 33709.93120498 -33041.00803011 entropy T*S EENTRO = -0.05561255 eigenvalues EBANDS = -2610.12262497 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81776318 eV energy without entropy = -445.76215063 energy(sigma->0) = -445.79922566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.1101189E+00 (-0.1027040E+00) number of electron 325.9999818 magnetization augmentation part 8.5278558 magnetization Broyden mixing: rms(total) = 0.11965E+01 rms(broyden)= 0.11952E+01 rms(prec ) = 0.13536E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0010 2.4535 2.4535 0.6422 0.6422 0.8166 0.8166 0.4295 0.4295 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36711.70877208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05417423 PAW double counting = 33256.78068461 -32587.54116242 entropy T*S EENTRO = -0.07566148 eigenvalues EBANDS = -2618.54787121 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70764432 eV energy without entropy = -445.63198284 energy(sigma->0) = -445.68242382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6121329E+00 (-0.9399038E-01) number of electron 325.9999810 magnetization augmentation part 8.8465107 magnetization Broyden mixing: rms(total) = 0.50975E+00 rms(broyden)= 0.50512E+00 rms(prec ) = 0.56616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 2.2530 2.2530 0.9301 0.9301 0.6999 0.6999 0.4729 0.4729 0.4174 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36716.82172178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89719339 PAW double counting = 33604.42204536 -32935.09244530 entropy T*S EENTRO = 0.02335861 eigenvalues EBANDS = -2612.85490578 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.09551146 eV energy without entropy = -445.11887007 energy(sigma->0) = -445.10329766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.4968174E-01 (-0.8412299E-02) number of electron 325.9999809 magnetization augmentation part 8.8720477 magnetization Broyden mixing: rms(total) = 0.44592E+00 rms(broyden)= 0.44577E+00 rms(prec ) = 0.51082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 2.4019 1.3819 1.3819 1.0383 1.0383 0.7754 0.6500 0.6500 0.4599 0.4599 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36719.64208686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68242313 PAW double counting = 34011.86091230 -33342.52000230 entropy T*S EENTRO = 0.02262463 eigenvalues EBANDS = -2609.78066463 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.04582972 eV energy without entropy = -445.06845435 energy(sigma->0) = -445.05337126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.3803115E+00 (-0.1898667E-01) number of electron 325.9999809 magnetization augmentation part 8.9155703 magnetization Broyden mixing: rms(total) = 0.35610E+00 rms(broyden)= 0.35600E+00 rms(prec ) = 0.41941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 2.3529 1.5817 1.5817 1.1247 1.1247 0.8822 0.6542 0.6542 0.4849 0.4849 0.4235 0.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36725.85845084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39537636 PAW double counting = 34379.47741373 -33710.05095746 entropy T*S EENTRO = 0.00567592 eigenvalues EBANDS = -2602.96554000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66551826 eV energy without entropy = -444.67119418 energy(sigma->0) = -444.66741023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2452686E+00 (-0.8693418E-02) number of electron 325.9999808 magnetization augmentation part 8.9719490 magnetization Broyden mixing: rms(total) = 0.29401E+00 rms(broyden)= 0.29399E+00 rms(prec ) = 0.34992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 2.4601 1.4467 1.4467 1.2133 1.2133 0.6799 0.6799 0.8591 0.5620 0.5620 0.5022 0.4348 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36729.75192213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22652244 PAW double counting = 34468.00428539 -33798.51816699 entropy T*S EENTRO = 0.00401905 eigenvalues EBANDS = -2598.71595145 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42024967 eV energy without entropy = -444.42426872 energy(sigma->0) = -444.42158936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7610153E-01 (-0.2797983E-02) number of electron 325.9999804 magnetization augmentation part 9.0509750 magnetization Broyden mixing: rms(total) = 0.20188E+00 rms(broyden)= 0.20123E+00 rms(prec ) = 0.23155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9868 2.4318 1.7475 1.7475 1.0129 1.0129 1.0356 1.0356 0.7186 0.7186 0.5705 0.5322 0.5322 0.4303 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36733.68998982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28916277 PAW double counting = 34553.42852838 -33883.94978785 entropy T*S EENTRO = -0.02371871 eigenvalues EBANDS = -2594.72930693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34414814 eV energy without entropy = -444.32042943 energy(sigma->0) = -444.33624191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.3470185E-01 (-0.1255735E-02) number of electron 325.9999805 magnetization augmentation part 9.0309085 magnetization Broyden mixing: rms(total) = 0.19454E+00 rms(broyden)= 0.19453E+00 rms(prec ) = 0.23243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0838 2.4673 2.4673 2.4485 1.0434 1.0434 1.1195 1.1195 0.6930 0.6930 0.8792 0.5296 0.5296 0.5017 0.4333 0.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36737.79340815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33215870 PAW double counting = 34735.15568762 -34065.69254751 entropy T*S EENTRO = -0.02066012 eigenvalues EBANDS = -2590.62164086 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30944630 eV energy without entropy = -444.28878618 energy(sigma->0) = -444.30255959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) : 0.4679542E-01 (-0.7665126E-01) number of electron 325.9999791 magnetization augmentation part 9.2828667 magnetization Broyden mixing: rms(total) = 0.35085E+00 rms(broyden)= 0.34628E+00 rms(prec ) = 0.37623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0494 2.5577 2.5577 2.3988 1.0407 1.0407 1.2939 1.1070 0.7017 0.7017 0.7712 0.6384 0.5393 0.5393 0.4310 0.2891 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36747.98682188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29160673 PAW double counting = 34980.74768515 -34311.25304585 entropy T*S EENTRO = -0.06153255 eigenvalues EBANDS = -2580.33150651 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26265088 eV energy without entropy = -444.20111833 energy(sigma->0) = -444.24214003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3207536E-01 (-0.2887117E-02) number of electron 325.9999793 magnetization augmentation part 9.2595390 magnetization Broyden mixing: rms(total) = 0.25743E+00 rms(broyden)= 0.25741E+00 rms(prec ) = 0.28184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 2.5673 2.5673 2.3786 1.3075 1.0506 1.0506 1.0765 0.7158 0.7158 0.7187 0.7187 0.5359 0.5359 0.4315 0.2891 0.3201 0.3201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36748.96927262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26889686 PAW double counting = 35004.58282269 -34335.06914407 entropy T*S EENTRO = -0.05529945 eigenvalues EBANDS = -2579.31954294 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23057551 eV energy without entropy = -444.17527606 energy(sigma->0) = -444.21214236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1817770E-01 (-0.3115050E-03) number of electron 325.9999797 magnetization augmentation part 9.1954184 magnetization Broyden mixing: rms(total) = 0.99461E-01 rms(broyden)= 0.98198E-01 rms(prec ) = 0.10625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0791 2.6663 2.6663 2.2071 2.2071 1.0750 1.0750 1.1335 0.7368 0.7368 0.7891 0.7891 0.6388 0.6388 0.5185 0.5185 0.4293 0.2894 0.3078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36748.46542534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25352891 PAW double counting = 34985.97850915 -34316.45674172 entropy T*S EENTRO = -0.03464451 eigenvalues EBANDS = -2579.81858832 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21239781 eV energy without entropy = -444.17775330 energy(sigma->0) = -444.20084964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3396219E-01 (-0.5661165E-03) number of electron 325.9999795 magnetization augmentation part 9.2312776 magnetization Broyden mixing: rms(total) = 0.14887E+00 rms(broyden)= 0.14877E+00 rms(prec ) = 0.16843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0914 2.6435 2.6435 2.5203 2.5203 1.0950 1.0950 0.9443 0.8641 0.8641 0.7104 0.7104 0.8160 0.6250 0.6250 0.5088 0.5088 0.4281 0.2893 0.3243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36752.75814859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25995341 PAW double counting = 35011.68001201 -34342.14035519 entropy T*S EENTRO = -0.04747547 eigenvalues EBANDS = -2575.57131019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24636000 eV energy without entropy = -444.19888453 energy(sigma->0) = -444.23053484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6705047E-02 (-0.3065832E-03) number of electron 325.9999794 magnetization augmentation part 9.2408448 magnetization Broyden mixing: rms(total) = 0.15633E+00 rms(broyden)= 0.15631E+00 rms(prec ) = 0.17975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 2.6650 2.6650 2.4459 2.3022 1.1143 1.1143 1.0784 1.0784 0.7076 0.7076 0.8548 0.8548 0.8416 0.5931 0.5931 0.5171 0.5171 0.4289 0.2893 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36755.01680240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27458819 PAW double counting = 35002.51537191 -34332.96198011 entropy T*S EENTRO = -0.04919471 eigenvalues EBANDS = -2573.34601195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25306505 eV energy without entropy = -444.20387033 energy(sigma->0) = -444.23666681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.1479510E-01 (-0.1371079E-03) number of electron 325.9999797 magnetization augmentation part 9.1944091 magnetization Broyden mixing: rms(total) = 0.63511E-01 rms(broyden)= 0.62594E-01 rms(prec ) = 0.73111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0729 2.6237 2.6237 2.4963 2.1917 1.1245 1.1245 1.2269 1.2269 0.8838 0.8838 0.7132 0.7132 0.7320 0.7320 0.5841 0.5841 0.5151 0.5151 0.4287 0.2893 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36754.35866787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30206337 PAW double counting = 34979.07979007 -34309.53383492 entropy T*S EENTRO = -0.03306355 eigenvalues EBANDS = -2574.02552107 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23826995 eV energy without entropy = -444.20520640 energy(sigma->0) = -444.22724876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.4295465E-02 (-0.8711294E-04) number of electron 325.9999797 magnetization augmentation part 9.1902192 magnetization Broyden mixing: rms(total) = 0.55594E-01 rms(broyden)= 0.55529E-01 rms(prec ) = 0.65117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0617 2.6261 2.6261 2.4915 2.2535 1.1349 1.1349 1.1957 1.1957 0.7962 0.7962 0.8929 0.6781 0.6781 0.7547 0.7547 0.6390 0.6390 0.5166 0.5166 0.4289 0.2893 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36754.47090819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32219544 PAW double counting = 34968.05988678 -34298.52180226 entropy T*S EENTRO = -0.03225031 eigenvalues EBANDS = -2573.93065090 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24256541 eV energy without entropy = -444.21031510 energy(sigma->0) = -444.23181531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.5306962E-03 (-0.2477337E-04) number of electron 325.9999798 magnetization augmentation part 9.1833680 magnetization Broyden mixing: rms(total) = 0.45100E-01 rms(broyden)= 0.45064E-01 rms(prec ) = 0.52826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 2.5705 2.5705 2.4694 2.4694 1.6133 1.6133 1.0973 1.0973 1.0842 1.0842 0.7016 0.7016 0.8309 0.8309 0.6030 0.6030 0.7328 0.6908 0.5161 0.5161 0.4288 0.2893 0.3178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36754.37052342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33063594 PAW double counting = 34958.40684319 -34288.87192881 entropy T*S EENTRO = -0.03030498 eigenvalues EBANDS = -2574.03772066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24203472 eV energy without entropy = -444.21172974 energy(sigma->0) = -444.23193306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1061837E-02 (-0.4612766E-04) number of electron 325.9999798 magnetization augmentation part 9.1808272 magnetization Broyden mixing: rms(total) = 0.43991E-01 rms(broyden)= 0.43985E-01 rms(prec ) = 0.50605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 2.7299 2.7299 2.8901 2.3621 1.6032 1.6032 1.1170 1.1170 1.2175 1.2175 0.7024 0.7024 0.8972 0.8972 0.6089 0.6089 0.7404 0.7063 0.7063 0.5161 0.5161 0.4288 0.2893 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36754.45874280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34720994 PAW double counting = 34939.37864422 -34269.85101309 entropy T*S EENTRO = -0.02999057 eigenvalues EBANDS = -2573.95804460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24097288 eV energy without entropy = -444.21098231 energy(sigma->0) = -444.23097602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) : 0.2242384E-02 (-0.9422117E-04) number of electron 325.9999799 magnetization augmentation part 9.1570783 magnetization Broyden mixing: rms(total) = 0.59283E-02 rms(broyden)= 0.28845E-02 rms(prec ) = 0.32307E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 2.7538 2.7538 2.9428 2.3008 1.7415 1.7415 1.3391 1.3391 1.1061 1.1061 0.9596 0.9596 0.6998 0.6998 0.7973 0.7973 0.7798 0.6132 0.6132 0.5161 0.5161 0.4288 0.5809 0.2893 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36754.26610606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37208651 PAW double counting = 34912.94646015 -34243.42792313 entropy T*S EENTRO = -0.02254814 eigenvalues EBANDS = -2574.17166385 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23873049 eV energy without entropy = -444.21618235 energy(sigma->0) = -444.23121445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2071567E-02 (-0.7552707E-04) number of electron 325.9999799 magnetization augmentation part 9.1535280 magnetization Broyden mixing: rms(total) = 0.58467E-02 rms(broyden)= 0.57075E-02 rms(prec ) = 0.60441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 3.2815 2.7626 2.7626 2.4797 1.5493 1.5493 1.3150 1.3150 1.1014 1.1014 1.1353 1.1353 0.7006 0.7006 0.7718 0.7718 0.7561 0.6139 0.6139 0.6125 0.6125 0.5161 0.5161 0.4288 0.2893 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36754.29180286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37281751 PAW double counting = 34910.56618839 -34241.04846946 entropy T*S EENTRO = -0.02216983 eigenvalues EBANDS = -2574.14832985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24080206 eV energy without entropy = -444.21863223 energy(sigma->0) = -444.23341212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.3378508E-03 (-0.4870646E-05) number of electron 325.9999799 magnetization augmentation part 9.1558108 magnetization Broyden mixing: rms(total) = 0.93106E-02 rms(broyden)= 0.93073E-02 rms(prec ) = 0.95605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 3.4888 2.7545 2.7545 2.6596 1.8390 1.8390 1.8389 1.2563 1.2563 1.0990 1.0990 0.6991 0.6991 0.8644 0.8644 0.8690 0.8690 0.6138 0.6138 0.7487 0.7487 0.6411 0.5161 0.5161 0.4288 0.2893 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36754.35841173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36978171 PAW double counting = 34904.11786567 -34234.59739282 entropy T*S EENTRO = -0.02284370 eigenvalues EBANDS = -2574.08110307 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24113991 eV energy without entropy = -444.21829622 energy(sigma->0) = -444.23352535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.2709006E-03 (-0.7161238E-05) number of electron 325.9999799 magnetization augmentation part 9.1576904 magnetization Broyden mixing: rms(total) = 0.67554E-02 rms(broyden)= 0.67463E-02 rms(prec ) = 0.72417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2137 3.8649 2.7524 2.7524 2.8578 2.1322 1.8168 1.8168 1.2655 1.2655 1.1070 1.1070 0.9721 0.9721 0.6998 0.6998 0.8959 0.8959 0.6136 0.6136 0.7135 0.7135 0.6934 0.6934 0.5161 0.5161 0.4288 0.2893 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36754.62792853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35815559 PAW double counting = 34905.69048681 -34236.16291392 entropy T*S EENTRO = -0.02317002 eigenvalues EBANDS = -2573.80700477 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24141081 eV energy without entropy = -444.21824079 energy(sigma->0) = -444.23368747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.9163741E-04 (-0.5220639E-05) number of electron 325.9999799 magnetization augmentation part 9.1572648 magnetization Broyden mixing: rms(total) = 0.27276E-02 rms(broyden)= 0.27128E-02 rms(prec ) = 0.29537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2006 3.5035 2.7507 2.7507 2.7640 2.1275 1.9692 1.9692 1.2454 1.2454 1.1091 1.1091 1.1282 1.1282 0.6993 0.6993 0.8477 0.8477 0.6141 0.6141 0.7523 0.7523 0.7297 0.7297 0.6629 0.5161 0.5161 0.4288 0.2893 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36754.70954225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35411109 PAW double counting = 34906.59825046 -34237.06923531 entropy T*S EENTRO = -0.02269303 eigenvalues EBANDS = -2573.72335743 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24150245 eV energy without entropy = -444.21880942 energy(sigma->0) = -444.23393811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.3832458E-04 (-0.1041887E-05) number of electron 325.9999799 magnetization augmentation part 9.1556596 magnetization Broyden mixing: rms(total) = 0.23865E-02 rms(broyden)= 0.23432E-02 rms(prec ) = 0.25559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2050 3.3771 2.7566 2.7566 3.0092 2.2299 1.7798 1.7798 1.4943 1.4943 1.1148 1.1148 1.1359 1.1359 0.8955 0.8955 0.6994 0.6994 0.6136 0.6136 0.8084 0.8084 0.7389 0.7389 0.6958 0.6958 0.5161 0.5161 0.4288 0.2893 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36754.72262531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35481829 PAW double counting = 34907.53384984 -34238.00517165 entropy T*S EENTRO = -0.02215843 eigenvalues EBANDS = -2573.71121754 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24154078 eV energy without entropy = -444.21938235 energy(sigma->0) = -444.23415463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) :-0.4212519E-04 (-0.7645786E-06) number of electron 325.9999799 magnetization augmentation part 9.1552075 magnetization Broyden mixing: rms(total) = 0.36206E-02 rms(broyden)= 0.36165E-02 rms(prec ) = 0.38556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 5.1711 2.7546 2.7546 2.6137 2.4071 2.4071 1.8688 1.8688 1.1814 1.1814 1.1053 1.1053 0.9217 0.9217 0.6994 0.6994 1.0042 1.0042 0.6138 0.6138 0.9106 0.8820 0.7279 0.7279 0.7241 0.7241 0.5161 0.5161 0.4288 0.2893 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36754.84147497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35642139 PAW double counting = 34909.72520425 -34240.19669216 entropy T*S EENTRO = -0.02203989 eigenvalues EBANDS = -2573.59396555 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24158290 eV energy without entropy = -444.21954301 energy(sigma->0) = -444.23423627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.4554183E-04 (-0.2007435E-05) number of electron 325.9999799 magnetization augmentation part 9.1557778 magnetization Broyden mixing: rms(total) = 0.90918E-03 rms(broyden)= 0.88830E-03 rms(prec ) = 0.96613E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 5.3193 2.7532 2.7532 2.5460 2.4229 2.4229 1.8955 1.8955 1.1727 1.1727 1.1019 1.1019 1.1076 1.1076 0.9116 0.9116 0.6994 0.6994 0.6137 0.6137 0.7799 0.7799 0.7884 0.7884 0.4288 0.5161 0.5161 0.6358 0.6358 0.6456 0.2893 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36755.03412100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36143440 PAW double counting = 34910.55433585 -34241.02754710 entropy T*S EENTRO = -0.02235021 eigenvalues EBANDS = -2573.40434441 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24162844 eV energy without entropy = -444.21927823 energy(sigma->0) = -444.23417837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1127721E-04 (-0.3895104E-06) number of electron 325.9999799 magnetization augmentation part 9.1556209 magnetization Broyden mixing: rms(total) = 0.82550E-03 rms(broyden)= 0.82519E-03 rms(prec ) = 0.91773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 5.8277 2.7523 2.7523 2.5321 2.5321 2.2962 1.8496 1.8496 1.1577 1.1577 1.0757 1.0757 1.3127 0.9340 0.9340 0.8879 0.8879 0.6995 0.6995 0.9258 0.9258 0.6138 0.6138 0.7196 0.7196 0.7378 0.7003 0.7003 0.5161 0.5161 0.4288 0.2893 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36755.04140025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36175988 PAW double counting = 34910.53063982 -34241.00415244 entropy T*S EENTRO = -0.02233216 eigenvalues EBANDS = -2573.39711859 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24163972 eV energy without entropy = -444.21930756 energy(sigma->0) = -444.23419567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8542571E-05 (-0.1166709E-06) number of electron 325.9999799 magnetization augmentation part 9.1556209 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.44908982 -Hartree energ DENC = -36755.07078381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36194122 PAW double counting = 34910.63683609 -34241.11061346 entropy T*S EENTRO = -0.02226119 eigenvalues EBANDS = -2573.36773114 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24164826 eV energy without entropy = -444.21938707 energy(sigma->0) = -444.23422787 -------------------------------------------------------------------------------------------------------- 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 -89.6508 2 -89.6930 3 -89.6516 4 -89.6626 5 -89.7829 6 -89.7998 7 -89.5224 8 -89.9970 9 -89.5305 10 -89.9891 11 -90.4712 12 -89.6265 13 -89.6658 14 -89.6305 15 -89.7059 16 -89.7685 17 -89.7870 18 -89.6334 19 -89.9861 20 -89.6413 21 -89.9951 22 -89.6494 23 -89.7016 24 -89.6512 25 -89.6579 26 -89.9052 27 -89.7739 28 -89.5022 29 -89.9988 30 -89.5116 31 -89.9908 32 -89.6294 33 -89.6655 34 -89.6315 35 -89.7094 36 -89.7352 37 -89.9007 38 -89.6627 39 -89.9856 40 -89.6677 41 -89.9960 42 -90.3600 43 -76.4412 44 -76.6472 45 -76.7871 46 -76.7920 47 -76.5553 48 -76.2285 49 -76.7905 50 -76.7885 51 -76.3321 52 -76.6067 53 -76.7848 54 -76.7898 55 -76.5934 56 -76.4444 57 -76.7908 58 -76.7853 59 -39.8504 60 -40.0931 61 -40.1270 62 -39.7672 63 -40.4206 64 -40.1227 65 -40.0974 66 -40.1735 67 -39.7639 68 -40.0993 69 -40.1228 70 -39.7439 71 -40.1250 72 -40.0930 73 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2.7050 -0.00000 194 2.7253 -0.00000 195 2.7378 -0.00000 196 2.9960 -0.00000 197 3.0032 -0.00000 198 3.0717 -0.00000 199 3.1726 -0.00000 200 3.3464 -0.00000 201 3.3588 -0.00000 202 3.3682 -0.00000 203 3.3821 -0.00000 204 3.4057 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2400 2.00000 2 -25.1034 2.00000 3 -24.6980 2.00000 4 -24.5336 2.00000 5 -23.5087 2.00000 6 -21.3718 2.00000 7 -21.3700 2.00000 8 -21.3389 2.00000 9 -21.3370 2.00000 10 -21.2512 2.00000 11 -21.2269 2.00000 12 -20.8036 2.00000 13 -20.6776 2.00000 14 -20.6755 2.00000 15 -20.6375 2.00000 16 -20.6352 2.00000 17 -20.6270 2.00000 18 -20.5543 2.00000 19 -20.5002 2.00000 20 -20.4423 2.00000 21 -20.4249 2.00000 22 -20.3861 2.00000 23 -16.2869 2.00000 24 -11.6450 2.00000 25 -11.6394 2.00000 26 -11.0281 2.00000 27 -11.0050 2.00000 28 -10.8009 2.00000 29 -10.7537 2.00000 30 -10.6392 2.00000 31 -10.6293 2.00000 32 -10.5655 2.00000 33 -10.4483 2.00000 34 -10.3808 2.00000 35 -10.3321 2.00000 36 -10.1720 2.00000 37 -10.1161 2.00000 38 -10.0974 2.00000 39 -10.0620 2.00000 40 -9.6056 2.00000 41 -9.5714 2.00000 42 -9.4998 2.00000 43 -9.4192 2.00000 44 -9.3735 2.00000 45 -9.2899 2.00000 46 -9.2093 2.00000 47 -9.2064 2.00000 48 -9.1743 2.00000 49 -9.1285 2.00000 50 -8.5853 2.00000 51 -8.5083 2.00000 52 -8.4670 2.00000 53 -8.2731 2.00000 54 -8.2681 2.00000 55 -8.1843 2.00000 56 -8.1034 2.00000 57 -7.9395 2.00000 58 -7.8523 2.00000 59 -7.6297 2.00000 60 -7.3657 2.00000 61 -7.3552 2.00000 62 -7.3192 2.00000 63 -7.3078 2.00000 64 -7.2136 2.00000 65 -7.1791 2.00000 66 -7.0903 2.00000 67 -6.9524 2.00000 68 -6.8803 2.00000 69 -6.8132 2.00000 70 -6.6810 2.00000 71 -6.5521 2.00000 72 -6.4692 2.00000 73 -6.4596 2.00000 74 -6.3115 2.00000 75 -6.2005 2.00000 76 -5.9845 2.00000 77 -5.8939 2.00000 78 -5.8683 2.00000 79 -5.8244 2.00000 80 -5.7770 2.00000 81 -5.7598 2.00000 82 -5.7155 2.00000 83 -5.6854 2.00000 84 -5.6660 2.00000 85 -5.5817 2.00000 86 -5.4972 2.00000 87 -5.4578 2.00000 88 -5.4179 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0.235E+03 0.204E+03 0.714E+03 -.245E+03 -.951E+01 -.373E+00 0.104E+02 -.215E-01 0.144E-01 0.244E-01 ----------------------------------------------------------------------------------------------- -.762E+02 0.310E+00 0.605E+01 -.568E-13 -.148E-11 0.000E+00 0.762E+02 -.446E+00 -.607E+01 0.296E-02 0.129E+00 -.556E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49869 7.77152 0.68493 -0.001147 -0.001128 0.005690 6.50134 9.75241 4.81946 -0.002353 0.000756 -0.007417 0.75025 7.77095 2.09304 -0.000542 -0.003209 -0.005548 0.75289 9.70054 3.44565 -0.003344 -0.004976 0.006603 6.55074 13.70169 4.71864 -0.021039 -0.003050 0.004183 0.79145 13.60524 3.33625 0.011586 -0.028289 0.061130 6.50436 11.60217 0.70792 0.007526 -0.005565 0.000857 6.47086 5.80050 4.79074 0.003146 0.003558 -0.006352 0.75939 11.60419 2.09135 0.005841 0.008190 -0.008190 0.72360 5.78357 3.40443 0.001005 0.002896 0.007788 2.63915 16.66707 5.66312 -0.445890 -0.780992 0.661783 6.49909 7.78717 6.11553 0.004707 -0.002903 0.007156 6.50703 9.70764 10.17659 0.000496 -0.001416 -0.007760 0.75170 7.79362 7.51557 0.003799 -0.005569 -0.008531 0.76004 9.76924 8.80034 -0.001341 -0.015039 0.019042 6.50805 13.59389 10.28990 -0.030069 -0.001662 -0.068963 0.75132 13.68385 8.92804 0.056275 0.630106 -0.351216 6.51319 11.74962 6.09480 -0.004827 0.006528 0.005325 6.47111 5.78150 10.21704 0.004243 0.002543 -0.010892 0.75869 11.75675 7.50604 -0.007621 0.042878 0.020657 0.72388 5.80281 8.83187 0.002608 -0.002426 0.009344 2.66585 7.77077 0.68550 0.000452 -0.001288 0.004783 2.67207 9.74404 4.81481 -0.001912 0.011000 -0.005334 4.58231 7.77026 2.09095 0.001598 -0.001015 -0.004624 4.58867 9.70003 3.44264 -0.001193 -0.012044 0.013859 2.71686 13.65654 4.69776 0.034209 0.236197 0.128254 4.64103 13.61696 3.33707 -0.010913 -0.045570 0.043835 2.67919 11.59983 0.71575 -0.001802 0.000834 0.001402 2.64012 5.79671 4.79001 0.000678 0.004547 -0.007823 4.59715 11.61111 2.09993 0.006077 -0.019005 -0.030569 4.55560 5.78269 3.40238 0.001671 0.004672 0.008695 2.66673 7.78215 6.11570 0.003985 -0.002999 0.005585 2.67371 9.70759 10.17938 0.001016 0.003023 -0.000191 4.58311 7.79034 7.51426 0.002335 -0.001876 -0.007270 4.59048 9.76181 8.80404 -0.001024 0.007081 0.006792 2.67132 13.58924 10.30102 -0.024719 -0.003072 -0.064313 4.57849 13.66602 8.92540 -0.034194 0.153198 -0.086590 2.67865 11.73090 6.10361 -0.006373 0.051142 0.003718 2.63861 5.78092 10.21788 0.005282 0.003332 -0.009473 4.59702 11.74688 7.50394 -0.000206 0.032198 0.014602 4.55485 5.80100 8.83256 0.003662 0.001321 0.008003 4.61545 16.69593 8.03040 0.087362 -0.375863 0.096588 2.75281 15.02568 5.63457 0.085827 0.098037 -0.200724 0.85626 14.92939 2.30060 -0.011115 0.052758 -0.033641 2.55590 4.50042 5.86739 0.002035 -0.005788 0.003822 0.63874 4.47542 2.34112 -0.000017 -0.007585 -0.003760 2.76736 14.90880 0.49947 -0.000274 0.029350 0.058845 0.88598 15.12975 8.09542 0.895452 -1.266996 0.394338 2.55474 4.47414 0.44546 0.001217 -0.006673 0.002715 0.64055 4.51293 7.74668 0.001226 -0.008974 -0.003515 6.48939 15.07373 5.64272 0.020730 0.034541 -0.017931 4.70666 14.91982 2.27749 -0.027046 0.051784 -0.016706 6.38710 4.50610 5.87033 0.000404 -0.005891 0.002622 4.47214 4.47409 2.33954 -0.000514 -0.004695 -0.001922 6.60748 14.92214 0.47885 -0.047310 0.047224 0.088943 4.53488 15.06547 8.04449 0.025549 -0.255903 0.128678 6.38794 4.47516 0.44517 0.000597 -0.005157 0.002609 4.47121 4.51091 7.74781 0.000988 -0.007398 -0.003302 0.09172 15.02578 1.64716 0.003678 -0.010303 0.003017 7.14776 4.42300 6.52261 0.002465 -0.000598 -0.000492 1.39744 4.38674 1.68927 0.002721 0.000181 -0.001628 2.00391 15.02648 1.15131 0.024540 -0.011069 -0.029943 0.20619 15.78690 7.95842 -0.910295 0.588112 0.006868 7.14568 4.38892 1.09883 0.002747 -0.000327 -0.001306 1.40192 4.42624 7.09593 0.001838 -0.002115 -0.000524 7.21998 15.72832 5.64773 -0.026915 -0.030751 -0.040202 3.93034 15.02523 1.63673 0.013607 -0.012832 0.025366 3.31559 4.41696 6.52040 0.004259 0.000619 -0.000416 5.23009 4.38644 1.68642 0.002090 0.001619 0.002046 5.84133 15.02564 1.13502 0.038689 0.010284 -0.034710 3.31361 4.38628 1.09740 0.001581 0.000873 0.000269 5.23240 4.42652 7.09637 0.002934 -0.002400 -0.000043 3.49729 18.39961 6.93782 0.082656 -0.801510 -0.029296 3.58259 17.33497 6.88067 -0.318620 0.641659 -0.128656 6.17008 17.05086 7.81725 0.105143 0.081578 -0.006460 2.89049 17.21978 4.20699 0.209999 0.248387 -0.483156 4.28263 17.24301 9.48836 0.003862 0.103084 0.165465 1.05937 16.95361 5.90976 0.007253 0.081302 -0.123041 3.27766 20.07817 7.19924 0.139638 -0.008857 -0.159524 4.37883 19.71547 5.96771 0.009329 0.497387 -0.019322 ----------------------------------------------------------------------------------- total drift: -0.022271 -0.006937 -0.024782 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2416482623 eV energy without entropy= -444.2193870742 energy(sigma->0) = -444.23422787 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.925 0.061 1.710 3 0.724 0.925 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.924 0.164 1.793 6 0.709 0.928 0.152 1.790 7 0.726 0.940 0.059 1.725 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 0.629 0.955 0.485 2.069 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 0.724 0.923 0.060 1.707 16 0.710 0.930 0.153 1.792 17 0.704 0.912 0.157 1.773 18 0.726 0.919 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.726 0.917 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.707 25 0.723 0.932 0.062 1.718 26 0.704 0.913 0.163 1.780 27 0.710 0.927 0.152 1.789 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.928 0.153 1.791 37 0.703 0.914 0.165 1.782 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.916 0.148 1.770 42 0.629 0.963 0.494 2.086 43 1.236 2.965 0.005 4.206 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.241 2.953 0.010 4.203 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.941 0.010 4.196 52 1.247 2.937 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.235 2.974 0.005 4.214 57 1.247 2.932 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 0.154 0.006 0.000 0.160 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 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.004 0.000 0.141 74 0.960 2.263 0.008 3.231 75 1.472 3.756 0.005 5.233 76 1.474 3.756 0.006 5.236 77 1.474 3.753 0.006 5.232 78 1.471 3.755 0.005 5.231 79 1.502 3.557 0.003 5.062 80 1.503 3.553 0.003 5.059 -------------------------------------------------- tot 61.82 110.40 5.01 177.22 total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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): 834.062 User time (sec): 831.926 System time (sec): 2.136 Elapsed time (sec): 834.125 Maximum memory used (kb): 1609728. Average memory used (kb): N/A Minor page faults: 206010 Major page faults: 0 Voluntary context switches: 9031