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 09:40:56 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.857 0.542 0.436- 51 1.66 6 2.35 27 2.36 18 2.38 6 0.103 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.340 0.656 0.524- 78 1.59 76 1.62 43 1.63 74 1.71 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.38 17 0.100 0.540 0.824- 48 1.62 16 2.34 36 2.36 20 2.37 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.692- 17 2.37 18 2.37 38 2.38 15 2.38 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 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 2.35 4 2.36 38 2.36 24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.352 0.539 0.433- 43 1.68 6 2.35 27 2.35 38 2.37 27 0.606 0.540 0.311- 52 1.68 26 2.35 5 2.36 30 2.37 28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.351 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.599 0.540 0.822- 56 1.66 36 2.36 16 2.38 40 2.38 38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.37 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.464 0.691- 38 2.37 35 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.660 0.743- 75 1.58 77 1.58 56 1.62 74 1.73 43 0.343 0.592 0.525- 11 1.63 26 1.68 44 0.112 0.590 0.211- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.119 0.598 0.766- 63 1.05 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.858 0.594 0.530- 66 0.98 5 1.66 52 0.616 0.590 0.209- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.593 0.596 0.742- 42 1.62 37 1.66 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.262 0.594 0.107- 47 1.01 63 0.055 0.628 0.717- 48 1.05 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.947 0.621 0.528- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.446 0.743 0.646- 79 1.15 74 0.463 0.687 0.634- 11 1.71 42 1.73 75 0.799 0.677 0.721- 42 1.58 76 0.335 0.681 0.387- 11 1.62 77 0.550 0.681 0.876- 42 1.58 78 0.142 0.667 0.563- 11 1.59 79 0.431 0.788 0.664- 73 1.15 80 0.563 0.728 0.510- 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) 0.848683810 0.307368670 0.062898260 0.849191010 0.385218950 0.444458080 0.098561730 0.307212100 0.192726750 0.098881940 0.383284240 0.317814170 0.857258810 0.541548790 0.436458980 0.103071250 0.537369770 0.306705640 0.847863500 0.458620890 0.065995090 0.845038610 0.229481580 0.442086540 0.099175840 0.458398930 0.192428350 0.094930600 0.228758740 0.313970830 0.339806790 0.656146790 0.523608100 0.848977410 0.307855190 0.564696780 0.849264480 0.383950820 0.938959850 0.098776690 0.308582570 0.694000470 0.099851910 0.386909080 0.812621940 0.851370190 0.537062770 0.949545490 0.100224220 0.539624910 0.824331660 0.850687800 0.464149070 0.561524750 0.845049410 0.228720100 0.942619940 0.100033280 0.465297430 0.691547930 0.095141290 0.229723860 0.815003930 0.348622090 0.307366680 0.063002930 0.349452190 0.384717450 0.443833000 0.598722460 0.307460770 0.192637840 0.599638330 0.383597290 0.317768440 0.352267610 0.538730350 0.433228550 0.605964830 0.539940690 0.310886940 0.351674850 0.458433900 0.067411300 0.344924700 0.229217650 0.441974190 0.600831620 0.459959940 0.196739080 0.595015100 0.228970360 0.313982850 0.348424790 0.307539260 0.564623730 0.350062830 0.384013060 0.939363750 0.598659740 0.308106820 0.693335290 0.599612310 0.386078330 0.812236260 0.350795300 0.536777820 0.951386430 0.598982400 0.540055390 0.822244890 0.350365460 0.463122460 0.562158390 0.345072490 0.228724180 0.942737540 0.600594410 0.464364550 0.691395700 0.595004410 0.229477360 0.814911430 0.602396490 0.660053530 0.743025760 0.342576190 0.591967040 0.524987410 0.112486020 0.589640660 0.210606760 0.334053110 0.177887910 0.540908470 0.083850820 0.177093450 0.216005530 0.362245670 0.589207970 0.046510690 0.118623450 0.598082730 0.765665170 0.333997490 0.177201130 0.041072180 0.084204850 0.179012730 0.714406960 0.857822990 0.593692840 0.529548320 0.615934640 0.590123190 0.209103460 0.833922710 0.178248810 0.541277990 0.584186640 0.177333590 0.215890630 0.862040510 0.589759500 0.044108510 0.592830260 0.596063000 0.742151770 0.834117750 0.177207540 0.040980220 0.583996400 0.178647980 0.714652290 0.012404330 0.593765020 0.150524470 0.933140610 0.174948560 0.601477240 0.182833340 0.173545550 0.155847080 0.262268170 0.593680740 0.106585530 0.055397450 0.628433470 0.716560980 0.933028750 0.173687590 0.101234010 0.183610730 0.175375290 0.654467990 0.947311050 0.621339070 0.527607550 0.513830500 0.594313770 0.150574960 0.433107060 0.174549370 0.601193070 0.683125480 0.173774630 0.155678120 0.762790890 0.593699210 0.105111790 0.433022690 0.173691380 0.101214770 0.683316570 0.175207910 0.654562190 0.446441290 0.743482220 0.646076980 0.463417910 0.686709270 0.633644140 0.798875320 0.676580880 0.721171970 0.335427920 0.681238380 0.386634570 0.550227860 0.680644220 0.876051740 0.142358920 0.666619840 0.562973020 0.430895370 0.788083200 0.664210740 0.563395950 0.727901590 0.510084250 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) 0.84868381 0.30736867 0.06289826 0.84919101 0.38521895 0.44445808 0.09856173 0.30721210 0.19272675 0.09888194 0.38328424 0.31781417 0.85725881 0.54154879 0.43645898 0.10307125 0.53736977 0.30670564 0.84786350 0.45862089 0.06599509 0.84503861 0.22948158 0.44208654 0.09917584 0.45839893 0.19242835 0.09493060 0.22875874 0.31397083 0.33980679 0.65614679 0.52360810 0.84897741 0.30785519 0.56469678 0.84926448 0.38395082 0.93895985 0.09877669 0.30858257 0.69400047 0.09985191 0.38690908 0.81262194 0.85137019 0.53706277 0.94954549 0.10022422 0.53962491 0.82433166 0.85068780 0.46414907 0.56152475 0.84504941 0.22872010 0.94261994 0.10003328 0.46529743 0.69154793 0.09514129 0.22972386 0.81500393 0.34862209 0.30736668 0.06300293 0.34945219 0.38471745 0.44383300 0.59872246 0.30746077 0.19263784 0.59963833 0.38359729 0.31776844 0.35226761 0.53873035 0.43322855 0.60596483 0.53994069 0.31088694 0.35167485 0.45843390 0.06741130 0.34492470 0.22921765 0.44197419 0.60083162 0.45995994 0.19673908 0.59501510 0.22897036 0.31398285 0.34842479 0.30753926 0.56462373 0.35006283 0.38401306 0.93936375 0.59865974 0.30810682 0.69333529 0.59961231 0.38607833 0.81223626 0.35079530 0.53677782 0.95138643 0.59898240 0.54005539 0.82224489 0.35036546 0.46312246 0.56215839 0.34507249 0.22872418 0.94273754 0.60059441 0.46436455 0.69139570 0.59500441 0.22947736 0.81491143 0.60239649 0.66005353 0.74302576 0.34257619 0.59196704 0.52498741 0.11248602 0.58964066 0.21060676 0.33405311 0.17788791 0.54090847 0.08385082 0.17709345 0.21600553 0.36224567 0.58920797 0.04651069 0.11862345 0.59808273 0.76566517 0.33399749 0.17720113 0.04107218 0.08420485 0.17901273 0.71440696 0.85782299 0.59369284 0.52954832 0.61593464 0.59012319 0.20910346 0.83392271 0.17824881 0.54127799 0.58418664 0.17733359 0.21589063 0.86204051 0.58975950 0.04410851 0.59283026 0.59606300 0.74215177 0.83411775 0.17720754 0.04098022 0.58399640 0.17864798 0.71465229 0.01240433 0.59376502 0.15052447 0.93314061 0.17494856 0.60147724 0.18283334 0.17354555 0.15584708 0.26226817 0.59368074 0.10658553 0.05539745 0.62843347 0.71656098 0.93302875 0.17368759 0.10123401 0.18361073 0.17537529 0.65446799 0.94731105 0.62133907 0.52760755 0.51383050 0.59431377 0.15057496 0.43310706 0.17454937 0.60119307 0.68312548 0.17377463 0.15567812 0.76279089 0.59369921 0.10511179 0.43302269 0.17369138 0.10121477 0.68331657 0.17520791 0.65456219 0.44644129 0.74348222 0.64607698 0.46341791 0.68670927 0.63364414 0.79887532 0.67658088 0.72117197 0.33542792 0.68123838 0.38663457 0.55022786 0.68064422 0.87605174 0.14235892 0.66661984 0.56297302 0.43089537 0.78808320 0.66421074 0.56339595 0.72790159 0.51008425 position of ions in cartesian coordinates (Angst): 6.50354890 7.78448041 0.68164480 6.50743563 9.75613217 4.81670777 0.75528839 7.78051509 2.08862990 0.75774219 9.70713332 3.44423479 6.56925999 13.71537297 4.73001945 0.78984530 13.60953427 3.32384876 6.49726279 11.61512438 0.71520595 6.47561537 5.81189639 4.79100678 0.75999438 11.60950298 2.08539606 0.72746268 5.79358960 3.40258352 2.60397341 16.61770483 5.67447712 6.50579879 7.79680211 6.11976583 6.50799864 9.72401526 10.17575202 0.75693565 7.81522388 7.52106353 0.76517517 9.79893674 8.80659525 6.52413490 13.60175913 10.29047136 0.76802822 13.66664840 8.93349653 6.51890568 11.75513218 6.08538971 6.47569813 5.79261100 10.21541737 0.76656503 11.78421577 7.49448472 0.72907722 5.81803242 8.83240949 2.67152594 7.78443001 0.68277913 2.67788708 9.74343108 4.80993362 4.58807008 7.78681295 2.08766636 4.59508849 9.71506169 3.44373920 2.69946192 13.64399259 4.69501044 4.64356909 13.67464590 3.36916260 2.69491954 11.61038864 0.73055379 2.64319247 5.80521205 4.78978921 4.60423279 11.64903743 2.13211256 4.55966021 5.79894913 3.40271378 2.67001401 7.78880081 6.11897416 2.68256647 9.72559156 10.18012919 4.58758945 7.80317494 7.51385480 4.59488909 9.77789700 8.80241553 2.68817946 13.59454242 10.31042210 4.59006203 13.67755082 8.91088166 2.68488556 11.72913205 6.09225663 2.64432500 5.79271433 10.21669183 4.60241502 11.76058947 7.49283496 4.55957829 5.81178951 8.83140704 4.61622454 16.71664771 8.05236335 2.62519560 14.99227565 5.68942506 0.86199162 14.93335728 2.28240022 2.55988239 4.50522479 5.86196573 0.64255722 4.48510413 2.34090809 2.77592479 14.92239889 0.50404844 0.90902336 15.14716284 8.29771252 2.55945617 4.48783126 0.44510989 0.64527019 4.53371220 7.74221397 6.57358335 15.03598360 5.73885283 4.71996874 14.94557793 2.26610856 6.39043312 4.51436501 5.86597031 4.47668064 4.49118597 2.33966289 6.60590263 14.93636705 0.47801539 4.54291757 15.09601075 8.04289169 6.39192773 4.48799360 0.44411330 4.47522281 4.52447447 7.74487268 0.09505562 15.03781165 1.63127282 7.15074981 4.43078222 6.51836523 1.40107017 4.39524931 1.68895533 2.00978721 15.03567716 1.15509510 0.42451620 15.91583175 7.76555765 7.14989261 4.39884664 1.09709929 1.40702739 4.44158967 7.09263977 7.25933931 15.73615755 5.71782020 3.93753450 15.05170940 1.63181999 3.31894271 4.42067225 6.51528561 5.23485887 4.40105103 1.68712426 5.84534287 15.03614493 1.13912380 3.31829618 4.39894263 1.09689078 5.23632321 4.43735057 7.09366064 3.42112425 18.82957940 7.00170421 3.55121779 17.39173631 6.86696629 6.12186146 17.13522268 7.81552814 2.57041769 17.25317946 4.19005936 4.21645111 17.23813164 9.49400048 1.09091064 16.88294739 6.10108499 3.30199431 19.95915274 7.19822448 4.31735950 18.43498125 5.52791564 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2352 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2092029E+04 (-0.1160681E+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 = 23048.29110626 -Hartree energ DENC = -37233.09825157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83464094 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00991422 eigenvalues EBANDS = -533.09584333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.02891941 eV energy without entropy = 2092.01900519 energy(sigma->0) = 2092.02561467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2229741E+04 (-0.2138357E+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 = 23048.29110626 -Hartree energ DENC = -37233.09825157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83464094 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00504105 eigenvalues EBANDS = -2762.83160218 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.71171261 eV energy without entropy = -137.71675366 energy(sigma->0) = -137.71339296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3251270E+03 (-0.3202480E+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 = 23048.29110626 -Hartree energ DENC = -37233.09825157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83464094 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03141551 eigenvalues EBANDS = -3087.92217249 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.83873948 eV energy without entropy = -462.80732397 energy(sigma->0) = -462.82826764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1305597E+02 (-0.1300003E+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 = 23048.29110626 -Hartree energ DENC = -37233.09825157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83464094 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03036181 eigenvalues EBANDS = -3100.97919232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.89470561 eV energy without entropy = -475.86434380 energy(sigma->0) = -475.88458500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4946732E+00 (-0.4944035E+00) number of electron 325.9999732 magnetization augmentation part 12.2412220 magnetization Broyden mixing: rms(total) = 0.43009E+01 rms(broyden)= 0.42977E+01 rms(prec ) = 0.44986E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37233.09825157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83464094 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03036720 eigenvalues EBANDS = -3101.47386017 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.38937885 eV energy without entropy = -476.35901165 energy(sigma->0) = -476.37925645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2839475E+02 (-0.1491635E+02) number of electron 325.9999770 magnetization augmentation part 8.7084091 magnetization Broyden mixing: rms(total) = 0.33334E+01 rms(broyden)= 0.33299E+01 rms(prec ) = 0.35304E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6919 0.6919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37632.84428576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45770933 PAW double counting = 19937.30873130 -19268.58447054 entropy T*S EENTRO = 0.02744363 eigenvalues EBANDS = -2693.53273431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.99462587 eV energy without entropy = -448.02206950 energy(sigma->0) = -448.00377375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1428887E+01 (-0.1629503E+02) number of electron 325.9999767 magnetization augmentation part 9.3801385 magnetization Broyden mixing: rms(total) = 0.18684E+01 rms(broyden)= 0.18646E+01 rms(prec ) = 0.19862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8390 1.1921 0.4860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37653.89234724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.22061918 PAW double counting = 24892.95953720 -24223.13729105 entropy T*S EENTRO = -0.02294125 eigenvalues EBANDS = -2675.72407035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.42351306 eV energy without entropy = -449.40057181 energy(sigma->0) = -449.41586597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.4584729E+01 (-0.9129382E+00) number of electron 325.9999762 magnetization augmentation part 9.1051323 magnetization Broyden mixing: rms(total) = 0.11151E+01 rms(broyden)= 0.11126E+01 rms(prec ) = 0.11680E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9198 1.2947 0.9930 0.4717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37692.22774757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.33683369 PAW double counting = 29911.61185592 -29242.29368728 entropy T*S EENTRO = 0.01809412 eigenvalues EBANDS = -2636.45711384 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83878449 eV energy without entropy = -444.85687861 energy(sigma->0) = -444.84481586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.4123336E+00 (-0.2071525E+01) number of electron 325.9999765 magnetization augmentation part 9.3022593 magnetization Broyden mixing: rms(total) = 0.70255E+00 rms(broyden)= 0.70064E+00 rms(prec ) = 0.80105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9843 1.9400 0.9047 0.6788 0.4136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37707.40046677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.42629590 PAW double counting = 32479.63139041 -31810.68787474 entropy T*S EENTRO = -0.04431753 eigenvalues EBANDS = -2622.52445863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42645089 eV energy without entropy = -444.38213336 energy(sigma->0) = -444.41167838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2885593E+00 (-0.1212126E+01) number of electron 325.9999756 magnetization augmentation part 8.9998949 magnetization Broyden mixing: rms(total) = 0.91079E+00 rms(broyden)= 0.90652E+00 rms(prec ) = 0.95790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7883 1.9405 0.9047 0.6795 0.4133 0.0036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37720.38836914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.05576807 PAW double counting = 34951.89106742 -34282.87551771 entropy T*S EENTRO = 0.00529702 eigenvalues EBANDS = -2612.57623627 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71501014 eV energy without entropy = -444.72030716 energy(sigma->0) = -444.71677582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.3044095E+00 (-0.5766026E-01) number of electron 325.9999757 magnetization augmentation part 8.9898605 magnetization Broyden mixing: rms(total) = 0.82705E+00 rms(broyden)= 0.82693E+00 rms(prec ) = 0.87415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8110 1.6609 0.8570 0.8570 0.4273 0.5319 0.5319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37720.81388182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.05498582 PAW double counting = 34915.06775579 -34245.99821483 entropy T*S EENTRO = 0.00393943 eigenvalues EBANDS = -2611.89816548 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41060063 eV energy without entropy = -444.41454006 energy(sigma->0) = -444.41191377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) : 0.6847651E+00 (-0.1058063E+00) number of electron 325.9999761 magnetization augmentation part 9.1287171 magnetization Broyden mixing: rms(total) = 0.30978E+00 rms(broyden)= 0.30819E+00 rms(prec ) = 0.32289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9709 2.1621 1.2611 1.2611 0.6252 0.4235 0.5317 0.5317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37720.80952072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.81429785 PAW double counting = 34140.79355846 -33471.43076683 entropy T*S EENTRO = -0.02425457 eigenvalues EBANDS = -2611.24213018 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.72583554 eV energy without entropy = -443.70158097 energy(sigma->0) = -443.71775068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3072578E+00 (-0.3377532E+00) number of electron 325.9999767 magnetization augmentation part 9.3743118 magnetization Broyden mixing: rms(total) = 0.73283E+00 rms(broyden)= 0.72908E+00 rms(prec ) = 0.80862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9008 2.2773 1.0686 1.0686 0.8183 0.5328 0.5328 0.5205 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37728.82968102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89152195 PAW double counting = 34422.18262008 -33752.60327409 entropy T*S EENTRO = -0.01580781 eigenvalues EBANDS = -2604.83145296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03309339 eV energy without entropy = -444.01728557 energy(sigma->0) = -444.02782411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.2680355E+00 (-0.1631797E+00) number of electron 325.9999764 magnetization augmentation part 9.1585580 magnetization Broyden mixing: rms(total) = 0.20040E+00 rms(broyden)= 0.19656E+00 rms(prec ) = 0.20737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 2.3017 1.5148 0.8958 0.8958 0.7672 0.5486 0.5486 0.4293 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37727.88894712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03722910 PAW double counting = 34649.46332682 -33979.94099778 entropy T*S EENTRO = 0.00491144 eigenvalues EBANDS = -2605.61356084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76505792 eV energy without entropy = -443.76996937 energy(sigma->0) = -443.76669507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1525697E-02 (-0.2104930E-01) number of electron 325.9999764 magnetization augmentation part 9.1244477 magnetization Broyden mixing: rms(total) = 0.11927E+00 rms(broyden)= 0.11777E+00 rms(prec ) = 0.13149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9405 2.4279 1.5474 1.1498 0.8658 0.8658 0.5384 0.5384 0.6821 0.4482 0.3415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37725.20960122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07336780 PAW double counting = 34783.76746179 -34114.23708272 entropy T*S EENTRO = 0.00921432 eigenvalues EBANDS = -2608.34292406 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76658362 eV energy without entropy = -443.77579794 energy(sigma->0) = -443.76965506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1623158E-02 (-0.8627056E-02) number of electron 325.9999765 magnetization augmentation part 9.1152015 magnetization Broyden mixing: rms(total) = 0.23307E+00 rms(broyden)= 0.23111E+00 rms(prec ) = 0.24576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8605 2.4347 1.4895 1.2187 0.8670 0.8670 0.6895 0.5385 0.5385 0.4483 0.3417 0.0322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37725.00001696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18711556 PAW double counting = 34760.72931713 -34091.17094660 entropy T*S EENTRO = -0.03094760 eigenvalues EBANDS = -2608.65570877 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76820678 eV energy without entropy = -443.73725917 energy(sigma->0) = -443.75789091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.1139104E-01 (-0.5771433E-03) number of electron 325.9999765 magnetization augmentation part 9.1157459 magnetization Broyden mixing: rms(total) = 0.23807E+00 rms(broyden)= 0.23798E+00 rms(prec ) = 0.25294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7885 2.4348 1.4824 1.2136 0.8645 0.8645 0.6882 0.5382 0.5382 0.4483 0.3418 0.0238 0.0238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37724.99902222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19645108 PAW double counting = 34760.40033384 -34090.84217991 entropy T*S EENTRO = -0.03122343 eigenvalues EBANDS = -2608.65415556 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75681573 eV energy without entropy = -443.72559230 energy(sigma->0) = -443.74640792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2408 total energy-change (2. order) : 0.7378685E-02 (-0.3648745E-04) number of electron 325.9999765 magnetization augmentation part 9.1179128 magnetization Broyden mixing: rms(total) = 0.21884E+00 rms(broyden)= 0.21884E+00 rms(prec ) = 0.23244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7966 2.5008 1.6517 0.8168 0.8168 0.8410 0.8410 0.7976 0.5434 0.5434 0.4297 0.3178 0.1277 0.1277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37725.07666044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19910908 PAW double counting = 34761.60656113 -34092.04850637 entropy T*S EENTRO = -0.02839661 eigenvalues EBANDS = -2608.57452430 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.74943705 eV energy without entropy = -443.72104044 energy(sigma->0) = -443.73997151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2382146E-02 (-0.8506563E-03) number of electron 325.9999765 magnetization augmentation part 9.1262006 magnetization Broyden mixing: rms(total) = 0.13818E+00 rms(broyden)= 0.13788E+00 rms(prec ) = 0.14649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 2.4529 1.9662 1.2339 0.9877 0.9877 0.8725 0.8725 0.6845 0.5442 0.5442 0.4404 0.3322 0.1130 0.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37724.28357049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20817078 PAW double counting = 34781.28028202 -34111.70059226 entropy T*S EENTRO = -0.01812597 eigenvalues EBANDS = -2609.40619946 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.74705490 eV energy without entropy = -443.72892894 energy(sigma->0) = -443.74101291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.1998238E-01 (-0.2144956E-02) number of electron 325.9999765 magnetization augmentation part 9.1323286 magnetization Broyden mixing: rms(total) = 0.26172E+00 rms(broyden)= 0.26135E+00 rms(prec ) = 0.27753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8562 2.4290 1.9193 1.2770 1.0740 1.0740 0.9311 0.9311 0.6989 0.5431 0.5431 0.4579 0.4097 0.3270 0.1141 0.1141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37723.39357622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21687255 PAW double counting = 34752.73245057 -34083.13619454 entropy T*S EENTRO = -0.03247432 eigenvalues EBANDS = -2610.32709578 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76703728 eV energy without entropy = -443.73456296 energy(sigma->0) = -443.75621251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1558103E-01 (-0.5884803E-03) number of electron 325.9999765 magnetization augmentation part 9.1480366 magnetization Broyden mixing: rms(total) = 0.18637E+00 rms(broyden)= 0.18623E+00 rms(prec ) = 0.19648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9123 2.4007 1.8160 1.8160 1.2648 1.2648 0.9061 0.9061 0.7593 0.7593 0.5417 0.5417 0.6240 0.4377 0.3304 0.1140 0.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37723.37037927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22849719 PAW double counting = 34748.32179483 -34078.72570780 entropy T*S EENTRO = -0.02066051 eigenvalues EBANDS = -2610.35798116 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75145626 eV energy without entropy = -443.73079574 energy(sigma->0) = -443.74456942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.9558151E-02 (-0.1055736E-02) number of electron 325.9999764 magnetization augmentation part 9.1576872 magnetization Broyden mixing: rms(total) = 0.10851E+00 rms(broyden)= 0.10773E+00 rms(prec ) = 0.11210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0134 2.3803 2.3803 2.2075 2.2075 1.0545 1.0545 0.8861 0.8861 0.5416 0.5416 0.7139 0.7139 0.6647 0.4376 0.3303 0.1140 0.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37723.31100199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25052268 PAW double counting = 34775.66004918 -34106.07253272 entropy T*S EENTRO = -0.00516858 eigenvalues EBANDS = -2610.45586344 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76101441 eV energy without entropy = -443.75584583 energy(sigma->0) = -443.75929155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1399328E-01 (-0.7508856E-03) number of electron 325.9999764 magnetization augmentation part 9.1687385 magnetization Broyden mixing: rms(total) = 0.94621E-01 rms(broyden)= 0.93881E-01 rms(prec ) = 0.98027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0378 2.6986 2.6986 2.4641 1.3792 1.3792 0.9045 0.9045 1.0041 1.0041 0.5419 0.5419 0.7756 0.7756 0.6127 0.4374 0.3303 0.1140 0.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37722.79349066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23394181 PAW double counting = 34780.22621706 -34110.63675630 entropy T*S EENTRO = 0.00964681 eigenvalues EBANDS = -2610.98754687 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77500769 eV energy without entropy = -443.78465450 energy(sigma->0) = -443.77822330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.9202453E-03 (-0.2540876E-03) number of electron 325.9999764 magnetization augmentation part 9.1692441 magnetization Broyden mixing: rms(total) = 0.93660E-01 rms(broyden)= 0.93465E-01 rms(prec ) = 0.98087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0149 2.5945 2.4713 2.4713 1.5629 1.5629 0.9166 0.9166 0.9682 0.8702 0.8702 0.5420 0.5420 0.6593 0.6593 0.6801 0.4375 0.3303 0.1140 0.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37722.78110225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23244379 PAW double counting = 34787.78797625 -34118.20232503 entropy T*S EENTRO = 0.01527745 eigenvalues EBANDS = -2611.00117860 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77592794 eV energy without entropy = -443.79120539 energy(sigma->0) = -443.78102042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.3093275E-02 (-0.5629012E-04) number of electron 325.9999764 magnetization augmentation part 9.1676385 magnetization Broyden mixing: rms(total) = 0.87299E-01 rms(broyden)= 0.87295E-01 rms(prec ) = 0.91708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0193 2.6421 2.4377 2.4377 1.6633 1.6633 0.9252 0.9252 0.8393 0.8393 0.9487 0.8194 0.8194 0.5418 0.5418 0.7362 0.6088 0.4375 0.3303 0.1140 0.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37722.82926085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23997694 PAW double counting = 34794.42787318 -34124.84469154 entropy T*S EENTRO = 0.01450850 eigenvalues EBANDS = -2610.95422136 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77283466 eV energy without entropy = -443.78734316 energy(sigma->0) = -443.77767083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.1579844E-02 (-0.9115235E-04) number of electron 325.9999764 magnetization augmentation part 9.1658642 magnetization Broyden mixing: rms(total) = 0.76782E-01 rms(broyden)= 0.76781E-01 rms(prec ) = 0.80901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 2.6421 2.4378 2.4378 1.6635 1.6635 0.9252 0.9252 0.8394 0.8394 0.9488 0.8194 0.8194 0.5418 0.5418 0.7362 0.6088 0.4375 0.3303 0.1140 0.1140 0.0013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37722.64535494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24430278 PAW double counting = 34802.69180853 -34133.10960838 entropy T*S EENTRO = 0.01429865 eigenvalues EBANDS = -2611.13968193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77125482 eV energy without entropy = -443.78555347 energy(sigma->0) = -443.77602104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.5586713E-03 (-0.2968236E-03) number of electron 325.9999764 magnetization augmentation part 9.1625290 magnetization Broyden mixing: rms(total) = 0.68449E-01 rms(broyden)= 0.68442E-01 rms(prec ) = 0.72899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 2.3990 2.3990 2.6174 2.3572 2.3572 1.2022 1.2022 1.0745 1.0745 0.9047 0.9047 0.5419 0.5419 0.7529 0.7529 0.8068 0.8068 0.6342 0.4375 0.3303 0.1140 0.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37722.31941938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24859562 PAW double counting = 34824.21530424 -34154.63981146 entropy T*S EENTRO = 0.01562388 eigenvalues EBANDS = -2611.46396952 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77069615 eV energy without entropy = -443.78632003 energy(sigma->0) = -443.77590411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.3935264E-03 (-0.6580341E-04) number of electron 325.9999764 magnetization augmentation part 9.1629408 magnetization Broyden mixing: rms(total) = 0.61231E-01 rms(broyden)= 0.61228E-01 rms(prec ) = 0.65526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 2.9799 2.9799 3.1949 3.1949 2.5517 1.3045 1.3045 0.9584 0.9584 0.9227 0.9227 0.5419 0.5419 0.8834 0.7779 0.7779 0.6804 0.6804 0.6512 0.4375 0.3303 0.1140 0.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37721.96157296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25391658 PAW double counting = 34835.12749897 -34165.55684585 entropy T*S EENTRO = 0.01533459 eigenvalues EBANDS = -2611.82161442 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77030262 eV energy without entropy = -443.78563721 energy(sigma->0) = -443.77541415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.6398983E-04 (-0.5783094E-04) number of electron 325.9999764 magnetization augmentation part 9.1635606 magnetization Broyden mixing: rms(total) = 0.51611E-01 rms(broyden)= 0.51582E-01 rms(prec ) = 0.55434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1613 2.9638 2.9638 3.1574 3.1574 2.5143 1.2594 1.2594 0.9762 0.9762 0.9161 0.9161 0.9156 0.7863 0.7863 0.5419 0.5419 0.6902 0.6902 0.6485 0.4375 0.3303 0.2142 0.1140 0.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37721.41078011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25133429 PAW double counting = 34840.53287118 -34170.96564439 entropy T*S EENTRO = 0.01536875 eigenvalues EBANDS = -2612.36636883 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77023863 eV energy without entropy = -443.78560739 energy(sigma->0) = -443.77536155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9346478E-03 (-0.6125570E-05) number of electron 325.9999764 magnetization augmentation part 9.1639590 magnetization Broyden mixing: rms(total) = 0.51950E-01 rms(broyden)= 0.51950E-01 rms(prec ) = 0.55844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 3.6008 2.9246 2.9246 2.9711 2.4709 1.2349 1.2349 0.9866 0.9866 0.9134 0.9134 0.9620 0.7837 0.7837 0.5419 0.5419 0.6878 0.6878 0.6470 0.4375 0.3303 0.1140 0.1140 0.3001 0.3001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37721.42600154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25083211 PAW double counting = 34840.89520752 -34171.32794170 entropy T*S EENTRO = 0.01542904 eigenvalues EBANDS = -2612.35167917 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77117328 eV energy without entropy = -443.78660232 energy(sigma->0) = -443.77631629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.6942100E-05 (-0.1879885E-05) number of electron 325.9999764 magnetization augmentation part 9.1639590 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23048.29110626 -Hartree energ DENC = -37721.40884105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25070667 PAW double counting = 34839.44224606 -34169.87539925 entropy T*S EENTRO = 0.01532433 eigenvalues EBANDS = -2612.36819744 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77118022 eV energy without entropy = -443.78650455 energy(sigma->0) = -443.77628833 -------------------------------------------------------------------------------------------------------- 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 -89.7832 2 -89.8251 3 -89.7818 4 -89.8031 5 -89.9885 6 -89.9603 7 -89.6555 8 -90.1197 9 -89.6715 10 -90.1131 11 -90.9348 12 -89.7541 13 -89.8111 14 -89.7668 15 -89.8651 16 -89.8989 17 -89.9077 18 -89.7900 19 -90.1072 20 -89.7886 21 -90.1161 22 -89.7800 23 -89.8407 24 -89.7826 25 -89.7875 26 -90.1416 27 -90.0023 28 -89.6385 29 -90.1234 30 -89.6707 31 -90.1154 32 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.186 26.772 0.002 0.001 0.000 0.003 0.002 0.000 26.772 37.363 0.002 0.002 0.000 0.004 0.003 0.000 0.002 0.002 4.295 -0.000 -0.000 8.008 -0.001 -0.000 0.001 0.002 -0.000 4.295 -0.000 -0.001 8.008 -0.000 0.000 0.000 -0.000 -0.000 4.295 -0.000 -0.000 8.008 0.003 0.004 8.008 -0.001 -0.000 14.943 -0.001 -0.000 0.002 0.003 -0.001 8.008 -0.000 -0.001 14.944 -0.000 0.000 0.000 -0.000 -0.000 8.008 -0.000 -0.000 14.944 total augmentation occupancy for first ion, spin component: 1 5.541 -2.068 -0.002 0.023 -0.005 0.004 -0.006 0.002 -2.068 0.885 -0.017 -0.029 0.003 0.002 0.006 -0.001 -0.002 -0.017 2.985 0.006 0.007 -0.668 0.003 -0.002 0.023 -0.029 0.006 2.898 0.005 0.003 -0.649 -0.002 -0.005 0.003 0.007 0.005 2.873 -0.002 -0.002 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----------------------------------------------------------------------------------- 6.50355 7.78448 0.68164 -0.000127 -0.002194 0.001295 6.50744 9.75613 4.81671 0.002691 -0.006941 0.017038 0.75529 7.78052 2.08863 0.002654 -0.006421 0.001306 0.75774 9.70713 3.44423 -0.008375 0.005128 -0.018523 6.56926 13.71537 4.73002 0.021584 0.128504 0.092443 0.78985 13.60953 3.32385 -0.014875 0.045551 -0.053761 6.49726 11.61512 0.71521 -0.030808 0.019569 0.015478 6.47562 5.81190 4.79101 0.001877 0.002765 -0.003357 0.75999 11.60950 2.08540 0.005691 -0.002102 -0.015361 0.72746 5.79359 3.40258 0.001169 -0.004051 0.002559 2.60397 16.61770 5.67448 -0.241610 0.832390 -1.168019 6.50580 7.79680 6.11977 0.004395 0.000021 -0.002032 6.50800 9.72402 10.17575 -0.000340 0.010350 0.023394 0.75694 7.81522 7.52106 0.000755 -0.004143 0.015071 0.76518 9.79894 8.80660 -0.002849 -0.023051 -0.027539 6.52413 13.60176 10.29047 -0.155680 -0.000299 0.029225 0.76803 13.66665 8.93350 -0.107870 0.095223 0.160588 6.51891 11.75513 6.08539 -0.002162 -0.026485 0.021122 6.47570 5.79261 10.21542 0.005661 -0.001635 -0.004738 0.76657 11.78422 7.49448 -0.029857 -0.175274 -0.061471 0.72908 5.81803 8.83241 0.005672 0.001029 -0.003597 2.67153 7.78443 0.68278 0.003387 -0.002573 -0.000638 2.67789 9.74343 4.80993 -0.003462 0.001684 0.003706 4.58807 7.78681 2.08767 0.000835 0.004061 0.007747 4.59509 9.71506 3.44374 0.005560 0.012714 -0.002680 2.69946 13.64399 4.69501 0.000960 0.303519 0.129063 4.64357 13.67465 3.36916 0.047645 -0.055735 -0.144539 2.69492 11.61039 0.73055 0.029532 0.032785 0.012899 2.64319 5.80521 4.78979 0.006164 0.000541 -0.011976 4.60423 11.64904 2.13211 -0.004494 -0.062128 -0.023167 4.55966 5.79895 3.40271 0.005181 -0.001137 0.007560 2.67001 7.78880 6.11897 0.000027 0.006575 0.003400 2.68257 9.72559 10.18013 -0.002192 0.010046 0.026496 4.58759 7.80317 7.51385 0.004570 -0.002251 0.001312 4.59489 9.77790 8.80242 -0.003633 -0.001139 -0.009852 2.68818 13.59454 10.31042 0.012479 0.002440 0.004578 4.59006 13.67755 8.91088 -0.044803 0.110313 0.083296 2.68489 11.72913 6.09226 0.003138 -0.007779 0.067926 2.64432 5.79271 10.21669 0.002795 -0.002919 -0.004114 4.60242 11.76059 7.49283 0.007068 0.023947 -0.011063 4.55958 5.81179 8.83141 0.003854 -0.002019 0.002380 4.61622 16.71665 8.05236 0.016179 0.086579 -0.118342 2.62520 14.99228 5.68943 0.603821 -0.294565 -0.455277 0.86199 14.93336 2.28240 -0.016466 -0.040081 0.069885 2.55988 4.50522 5.86197 0.006172 0.011319 0.005708 0.64256 4.48510 2.34091 0.003392 0.001288 -0.010810 2.77592 14.92240 0.50405 0.040279 -0.067456 -0.066997 0.90902 15.14716 8.29771 -0.751763 2.671472 -1.618980 2.55946 4.48783 0.44511 0.003431 0.000163 0.008354 0.64527 4.53371 7.74221 0.001702 -0.003894 -0.010270 6.57358 15.03598 5.73885 -0.060297 -0.048072 -0.030091 4.71997 14.94558 2.26611 -0.078404 -0.000411 0.194269 6.39043 4.51437 5.86597 0.004450 0.005737 0.005661 4.47668 4.49119 2.33966 0.004684 0.008104 -0.007289 6.60590 14.93637 0.47802 0.083194 -0.053809 -0.093308 4.54292 15.09601 8.04289 -0.081766 -0.343185 0.078988 6.39193 4.48799 0.44411 0.002713 0.002792 0.009451 4.47522 4.52447 7.74487 0.002946 -0.000116 -0.010261 0.09506 15.03781 1.63127 0.000745 -0.015375 0.003227 7.15075 4.43078 6.51837 -0.001870 -0.002665 -0.005322 1.40107 4.39525 1.68896 -0.002440 -0.003181 0.004180 2.00979 15.03568 1.15510 -0.008709 -0.001570 -0.019352 0.42452 15.91583 7.76556 1.049610 -2.408598 1.570667 7.14989 4.39885 1.09710 -0.002913 -0.004753 -0.007578 1.40703 4.44159 7.09264 -0.002518 -0.004478 0.004236 7.25934 15.73616 5.71782 -0.070792 -0.073495 -0.206732 3.93753 15.05171 1.63182 -0.004609 -0.023585 0.006282 3.31894 4.42067 6.51529 0.000101 -0.002879 -0.006420 5.23486 4.40105 1.68712 -0.004217 -0.002219 0.006768 5.84534 15.03614 1.13912 -0.034470 0.002618 -0.000894 3.31830 4.39894 1.09689 -0.004067 -0.002781 -0.004918 5.23632 4.43735 7.09366 -0.000567 -0.006108 0.003449 3.42112 18.82958 7.00170 -0.759000 3.719234 0.896639 3.55122 17.39174 6.86697 0.611240 0.214396 -0.632835 6.12186 17.13522 7.81553 0.520243 0.205734 -0.125939 2.57042 17.25318 4.19006 0.244288 -0.870857 0.536199 4.21645 17.23813 9.49400 -0.127813 0.081965 0.133903 1.09091 16.88295 6.10108 -1.375500 0.294059 0.515775 3.30199 19.95915 7.19822 0.136992 -3.139299 -0.120427 4.31736 18.43498 5.52792 0.519792 -1.150908 0.334949 ----------------------------------------------------------------------------------- total drift: 0.048664 -0.010427 0.077306 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.7711802222 eV energy without entropy= -443.7865045473 energy(sigma->0) = -443.77628833 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.927 0.061 1.711 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.704 0.922 0.162 1.787 6 0.708 0.930 0.151 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.060 1.724 10 0.706 0.917 0.149 1.772 11 0.628 0.947 0.479 2.055 12 0.725 0.927 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.705 15 0.723 0.920 0.060 1.703 16 0.711 0.925 0.151 1.787 17 0.704 0.927 0.187 1.818 18 0.725 0.921 0.056 1.702 19 0.706 0.918 0.149 1.773 20 0.726 0.922 0.056 1.703 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.712 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.913 0.155 1.775 27 0.709 0.922 0.151 1.781 28 0.726 0.940 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.934 0.058 1.719 31 0.706 0.916 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.710 0.924 0.151 1.785 37 0.705 0.906 0.158 1.769 38 0.724 0.924 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.149 1.771 42 0.627 0.964 0.500 2.091 43 1.240 2.960 0.006 4.206 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.933 0.009 4.188 48 1.231 2.941 0.006 4.178 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.243 2.943 0.009 4.195 52 1.246 2.936 0.009 4.191 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.931 0.009 4.187 56 1.237 2.968 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.143 63 0.123 0.004 0.000 0.128 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 0.105 0.004 0.000 0.109 74 1.010 2.049 0.009 3.067 75 1.473 3.759 0.006 5.238 76 1.476 3.738 0.006 5.220 77 1.475 3.751 0.006 5.232 78 1.471 3.773 0.005 5.249 79 1.474 3.723 0.003 5.200 80 1.501 3.571 0.002 5.074 -------------------------------------------------- tot 61.77 110.33 5.02 177.11 total amount of memory used by VASP MPI-rank0 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 851.340 User time (sec): 849.464 System time (sec): 1.876 Elapsed time (sec): 851.459 Maximum memory used (kb): 1576364. Average memory used (kb): N/A Minor page faults: 182901 Major page faults: 0 Voluntary context switches: 8869