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 14:41:35 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.35 23 2.36 5 0.858 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.339 0.660 0.520- 76 1.60 43 1.63 78 1.69 74 1.72 80 1.98 12 0.850 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 7 2.35 17 2.36 37 2.37 17 0.101 0.542 0.823- 48 1.62 16 2.36 36 2.37 20 2.41 18 0.851 0.464 0.561- 2 2.36 20 2.38 5 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.542 0.435- 43 1.64 27 2.36 6 2.37 38 2.40 27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.37 30 2.37 28 0.353 0.459 0.068- 33 2.34 36 2.34 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 0.602 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 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.351 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.351 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.37 37 0.599 0.540 0.823- 56 1.66 36 2.36 16 2.37 40 2.38 38 0.351 0.464 0.562- 23 2.38 20 2.38 40 2.38 26 2.40 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.692- 35 2.37 37 2.38 38 2.38 18 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.660 0.744- 75 1.59 77 1.59 56 1.63 74 1.71 43 0.357 0.596 0.516- 11 1.63 26 1.64 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.046- 62 1.01 36 1.68 48 0.123 0.603 0.776- 63 0.98 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.592 0.534- 66 0.98 5 1.65 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.596 0.596 0.744- 42 1.63 37 1.66 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.076 0.625 0.710- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.948 0.621 0.527- 51 0.98 67 0.514 0.595 0.151- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.440 0.751 0.652- 79 0.96 74 0.450 0.686 0.644- 42 1.71 11 1.72 75 0.795 0.679 0.720- 42 1.59 76 0.292 0.678 0.382- 11 1.60 77 0.547 0.680 0.878- 42 1.59 78 0.134 0.667 0.575- 11 1.69 79 0.435 0.788 0.661- 73 0.96 80 0.570 0.692 0.488- 11 1.98 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) 0.849090000 0.307657830 0.062713030 0.849648430 0.385233680 0.444497270 0.099008560 0.307388100 0.192641670 0.098997930 0.383476710 0.317547370 0.857981680 0.541921420 0.437652040 0.103460880 0.537684660 0.306535990 0.847750830 0.458908250 0.066165490 0.845456210 0.229741040 0.442157420 0.099405030 0.458612710 0.192329910 0.095255410 0.228995100 0.313807630 0.338786150 0.660235850 0.520304780 0.849579510 0.307989240 0.564870780 0.849397240 0.384354900 0.939222910 0.099294570 0.308989280 0.694345040 0.100075490 0.387369930 0.812932330 0.850770290 0.537138250 0.949759770 0.100954080 0.542194130 0.823362140 0.850901840 0.464235500 0.560791400 0.845480760 0.228995990 0.942601560 0.100213900 0.465776760 0.691338110 0.095604990 0.230081890 0.814908230 0.349113740 0.307647830 0.062810980 0.349694710 0.384965280 0.443593610 0.599168410 0.307825050 0.192630370 0.600243690 0.383795530 0.318022180 0.353780810 0.541571280 0.434551160 0.606650640 0.540094480 0.310617070 0.352734970 0.458866090 0.067937420 0.345238760 0.229474790 0.441988550 0.601712360 0.460164140 0.197220180 0.595402650 0.229374080 0.313922950 0.348806320 0.307755020 0.564696050 0.350505100 0.384484880 0.939818010 0.599135380 0.308395630 0.693533140 0.599908140 0.386468940 0.812124000 0.350884580 0.536879530 0.951717190 0.599464210 0.539893640 0.823226580 0.350812880 0.463975180 0.561705370 0.345575480 0.228991400 0.942729180 0.601155840 0.464698860 0.691647300 0.595467110 0.229719100 0.814728260 0.599816050 0.660245750 0.744298350 0.357410350 0.596257210 0.516180180 0.112331890 0.589605810 0.209981500 0.334472600 0.178014500 0.540626520 0.084153660 0.177250690 0.215970910 0.363714290 0.589161990 0.046485930 0.122715740 0.602674540 0.776355470 0.334347480 0.177427730 0.041055890 0.084525330 0.179402950 0.714119870 0.862704680 0.592490710 0.534233160 0.614576270 0.591075520 0.211633570 0.834241730 0.178370280 0.541016930 0.584570470 0.177687030 0.215911900 0.861797040 0.589811140 0.043777670 0.596013980 0.595816890 0.743967110 0.834442530 0.177437410 0.040926340 0.584347120 0.178851290 0.714489180 0.012685540 0.593806810 0.149918330 0.933413970 0.175158420 0.601232740 0.183150310 0.173763750 0.155838340 0.263263310 0.593768690 0.105983220 0.075826510 0.624779120 0.710276570 0.933399520 0.173912050 0.101104260 0.184018610 0.175727620 0.654307440 0.947747070 0.621375010 0.526956140 0.514459190 0.594540440 0.151367650 0.433506180 0.174681190 0.600880020 0.683510480 0.174135110 0.155740990 0.763287610 0.594028050 0.104670280 0.433361180 0.174000850 0.101202770 0.683670620 0.175440080 0.654437470 0.439509860 0.750891750 0.651886580 0.450428060 0.686074420 0.643732360 0.794743860 0.678953970 0.720177540 0.291980590 0.677721560 0.381894740 0.546934890 0.680391330 0.878189290 0.133509860 0.666939280 0.574688550 0.434694660 0.788451880 0.661295510 0.570190080 0.692289480 0.487735680 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) 0.84909000 0.30765783 0.06271303 0.84964843 0.38523368 0.44449727 0.09900856 0.30738810 0.19264167 0.09899793 0.38347671 0.31754737 0.85798168 0.54192142 0.43765204 0.10346088 0.53768466 0.30653599 0.84775083 0.45890825 0.06616549 0.84545621 0.22974104 0.44215742 0.09940503 0.45861271 0.19232991 0.09525541 0.22899510 0.31380763 0.33878615 0.66023585 0.52030478 0.84957951 0.30798924 0.56487078 0.84939724 0.38435490 0.93922291 0.09929457 0.30898928 0.69434504 0.10007549 0.38736993 0.81293233 0.85077029 0.53713825 0.94975977 0.10095408 0.54219413 0.82336214 0.85090184 0.46423550 0.56079140 0.84548076 0.22899599 0.94260156 0.10021390 0.46577676 0.69133811 0.09560499 0.23008189 0.81490823 0.34911374 0.30764783 0.06281098 0.34969471 0.38496528 0.44359361 0.59916841 0.30782505 0.19263037 0.60024369 0.38379553 0.31802218 0.35378081 0.54157128 0.43455116 0.60665064 0.54009448 0.31061707 0.35273497 0.45886609 0.06793742 0.34523876 0.22947479 0.44198855 0.60171236 0.46016414 0.19722018 0.59540265 0.22937408 0.31392295 0.34880632 0.30775502 0.56469605 0.35050510 0.38448488 0.93981801 0.59913538 0.30839563 0.69353314 0.59990814 0.38646894 0.81212400 0.35088458 0.53687953 0.95171719 0.59946421 0.53989364 0.82322658 0.35081288 0.46397518 0.56170537 0.34557548 0.22899140 0.94272918 0.60115584 0.46469886 0.69164730 0.59546711 0.22971910 0.81472826 0.59981605 0.66024575 0.74429835 0.35741035 0.59625721 0.51618018 0.11233189 0.58960581 0.20998150 0.33447260 0.17801450 0.54062652 0.08415366 0.17725069 0.21597091 0.36371429 0.58916199 0.04648593 0.12271574 0.60267454 0.77635547 0.33434748 0.17742773 0.04105589 0.08452533 0.17940295 0.71411987 0.86270468 0.59249071 0.53423316 0.61457627 0.59107552 0.21163357 0.83424173 0.17837028 0.54101693 0.58457047 0.17768703 0.21591190 0.86179704 0.58981114 0.04377767 0.59601398 0.59581689 0.74396711 0.83444253 0.17743741 0.04092634 0.58434712 0.17885129 0.71448918 0.01268554 0.59380681 0.14991833 0.93341397 0.17515842 0.60123274 0.18315031 0.17376375 0.15583834 0.26326331 0.59376869 0.10598322 0.07582651 0.62477912 0.71027657 0.93339952 0.17391205 0.10110426 0.18401861 0.17572762 0.65430744 0.94774707 0.62137501 0.52695614 0.51445919 0.59454044 0.15136765 0.43350618 0.17468119 0.60088002 0.68351048 0.17413511 0.15574099 0.76328761 0.59402805 0.10467028 0.43336118 0.17400085 0.10120277 0.68367062 0.17544008 0.65443747 0.43950986 0.75089175 0.65188658 0.45042806 0.68607442 0.64373236 0.79474386 0.67895397 0.72017754 0.29198059 0.67772156 0.38189474 0.54693489 0.68039133 0.87818929 0.13350986 0.66693928 0.57468855 0.43469466 0.78845188 0.66129551 0.57019008 0.69228948 0.48773568 position of ions in cartesian coordinates (Angst): 6.50666158 7.79180373 0.67963741 6.51094088 9.75650523 4.81713248 0.75871250 7.78497250 2.08770786 0.75863104 9.71200785 3.44134341 6.57479941 13.72481027 4.74294895 0.79283107 13.61750924 3.32201022 6.49639939 11.62240212 0.71705262 6.47881548 5.81846753 4.79177492 0.76175069 11.61491722 2.08432924 0.72995173 5.79957570 3.40081488 2.59615215 16.72126518 5.63867818 6.51041274 7.80019709 6.12165151 6.50901599 9.73424907 10.17860287 0.76090422 7.82552430 7.52479773 0.76688849 9.81060832 8.80995902 6.51953781 13.60367075 10.29279357 0.77362121 13.73171698 8.92298959 6.52054589 11.75732112 6.07744221 6.47900361 5.79959824 10.21521818 0.76794914 11.79635538 7.49221085 0.73263060 5.82709996 8.83137236 2.67529350 7.79155047 0.68069892 2.67974553 9.74970767 4.80733929 4.59148744 7.79603878 2.08758540 4.59972742 9.72008235 3.44648905 2.71105773 13.71594255 4.70934390 4.64882452 13.67854082 3.36623795 2.70304335 11.62133437 0.73625548 2.64559914 5.81172443 4.78994483 4.61098199 11.65420904 2.13732637 4.56263005 5.80917382 3.40206463 2.67293771 7.79426519 6.11975791 2.68595563 9.73754097 10.18505213 4.59123433 7.81048940 7.51599896 4.59715607 9.78778967 8.80119894 2.68886362 13.59711835 10.31400663 4.59375419 13.67345431 8.92152049 2.68831418 11.75072820 6.08734714 2.64817946 5.79948199 10.21660123 4.60671732 11.76905627 7.49556162 4.56312401 5.81791187 8.82942198 4.59645037 16.72151591 8.06615474 2.73887125 15.10092935 5.59397882 0.86081051 14.93247467 2.27562411 2.56309698 4.50843083 5.85891016 0.64487791 4.48908643 2.34053290 2.78717898 14.92123439 0.50378011 0.94038299 15.26345593 8.41356608 2.56213817 4.49357018 0.44493335 0.64772606 4.54359499 7.73910270 6.61099223 15.00553822 5.78962366 4.70955941 14.96969683 2.29352802 6.39287780 4.51744139 5.86314113 4.47962197 4.50013726 2.33989340 6.60403690 14.93767489 0.47442999 4.56731473 15.08977772 8.06256500 6.39441655 4.49381533 0.44352939 4.47791042 4.52962354 7.74310501 0.09721056 15.03887003 1.62470392 7.15284459 4.43609718 6.51571552 1.40349914 4.40077549 1.68886061 2.01741307 15.03790460 1.14856771 0.58106613 15.82328095 7.69745186 7.15273386 4.40453136 1.09569315 1.41015301 4.45051285 7.09089985 7.26268057 15.73706778 5.71076070 3.94235222 15.05745009 1.64041058 3.32200121 4.42401075 6.51189301 5.23780916 4.41018062 1.68780560 5.84914928 15.04447320 1.13433904 3.32089006 4.40678033 1.09676073 5.23903633 4.44323055 7.09230902 3.36800801 19.01723464 7.06466436 3.45167527 17.37565798 6.97629496 6.09020167 17.19532404 7.80475125 2.23747646 17.16411177 4.13869259 4.19121676 17.23172690 9.51716566 1.02309941 16.89103759 6.22804924 3.33110865 19.96849000 7.16663138 4.36942360 17.53306183 5.28571838 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2359 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2102833E+04 (-0.1160401E+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 = 23627.09237211 -Hartree energ DENC = -37802.17070147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16818785 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01693175 eigenvalues EBANDS = -532.36116436 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.83297877 eV energy without entropy = 2102.81604702 energy(sigma->0) = 2102.82733485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2241222E+04 (-0.2152629E+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 = 23627.09237211 -Hartree energ DENC = -37802.17070147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16818785 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00815302 eigenvalues EBANDS = -2773.57469550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.38933110 eV energy without entropy = -138.39748412 energy(sigma->0) = -138.39204877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3261528E+03 (-0.3213881E+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 = 23627.09237211 -Hartree energ DENC = -37802.17070147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16818785 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03032460 eigenvalues EBANDS = -3099.68898409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.54209731 eV energy without entropy = -464.51177271 energy(sigma->0) = -464.53198911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1283528E+02 (-0.1278701E+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 = 23627.09237211 -Hartree energ DENC = -37802.17070147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16818785 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03083407 eigenvalues EBANDS = -3112.52375192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.37737461 eV energy without entropy = -477.34654055 energy(sigma->0) = -477.36709659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4790710E+00 (-0.4787741E+00) number of electron 325.9999914 magnetization augmentation part 12.2488960 magnetization Broyden mixing: rms(total) = 0.42964E+01 rms(broyden)= 0.42930E+01 rms(prec ) = 0.44904E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -37802.17070147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16818785 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03087305 eigenvalues EBANDS = -3113.00278394 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.85644561 eV energy without entropy = -477.82557256 energy(sigma->0) = -477.84615459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2955065E+02 (-0.1475258E+02) number of electron 325.9999931 magnetization augmentation part 9.3774561 magnetization Broyden mixing: rms(total) = 0.27235E+01 rms(broyden)= 0.27210E+01 rms(prec ) = 0.27749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 0.8981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38210.47733819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.67652112 PAW double counting = 19914.43261848 -19245.58059185 entropy T*S EENTRO = 0.04638776 eigenvalues EBANDS = -2695.37763603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.30579238 eV energy without entropy = -448.35218014 energy(sigma->0) = -448.32125497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.2630007E+01 (-0.2416830E+01) number of electron 325.9999932 magnetization augmentation part 8.9050130 magnetization Broyden mixing: rms(total) = 0.12416E+01 rms(broyden)= 0.12413E+01 rms(prec ) = 0.12696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0910 1.0910 1.0910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38252.50926263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.40298224 PAW double counting = 26874.80799734 -26205.75344966 entropy T*S EENTRO = -0.02970696 eigenvalues EBANDS = -2654.56859158 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67578494 eV energy without entropy = -445.64607797 energy(sigma->0) = -445.66588262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1800341E+00 (-0.6318228E+00) number of electron 325.9999925 magnetization augmentation part 9.4433033 magnetization Broyden mixing: rms(total) = 0.86704E+00 rms(broyden)= 0.86359E+00 rms(prec ) = 0.96335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 1.7064 0.8346 0.8346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38260.28342566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.21494352 PAW double counting = 30836.36934869 -30166.75465781 entropy T*S EENTRO = -0.02344358 eigenvalues EBANDS = -2648.99276235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49575087 eV energy without entropy = -445.47230728 energy(sigma->0) = -445.48793634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1581724E+01 (-0.2402478E+01) number of electron 325.9999935 magnetization augmentation part 9.0425200 magnetization Broyden mixing: rms(total) = 0.74660E+00 rms(broyden)= 0.74154E+00 rms(prec ) = 0.81342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0966 2.1672 0.9015 0.9015 0.4164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38293.63187008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.65667469 PAW double counting = 33126.39843267 -32457.24993649 entropy T*S EENTRO = 0.01558988 eigenvalues EBANDS = -2620.24061206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.07747507 eV energy without entropy = -447.09306495 energy(sigma->0) = -447.08267170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.6770064E+00 (-0.1262811E+00) number of electron 325.9999935 magnetization augmentation part 9.0088969 magnetization Broyden mixing: rms(total) = 0.62539E+00 rms(broyden)= 0.62518E+00 rms(prec ) = 0.69674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 2.3021 1.0822 1.0822 0.6292 0.6292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38311.80369655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34421266 PAW double counting = 34615.70426412 -33946.54700001 entropy T*S EENTRO = 0.00383417 eigenvalues EBANDS = -2603.07632938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.40046866 eV energy without entropy = -446.40430283 energy(sigma->0) = -446.40174672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2320 total energy-change (2. order) : 0.1110290E+01 (-0.1460885E+00) number of electron 325.9999934 magnetization augmentation part 9.0652318 magnetization Broyden mixing: rms(total) = 0.37611E+00 rms(broyden)= 0.37601E+00 rms(prec ) = 0.43229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 2.3964 1.1006 1.1006 0.6980 0.6980 0.4402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38312.67007460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35016560 PAW double counting = 34595.37624051 -33925.87633600 entropy T*S EENTRO = 0.00496241 eigenvalues EBANDS = -2601.44938300 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29017875 eV energy without entropy = -445.29514117 energy(sigma->0) = -445.29183289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1318890E+00 (-0.7008329E-01) number of electron 325.9999932 magnetization augmentation part 9.1761024 magnetization Broyden mixing: rms(total) = 0.12213E+00 rms(broyden)= 0.12017E+00 rms(prec ) = 0.13692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0720 2.4109 1.2412 0.8601 0.8601 0.6386 0.7466 0.7466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38315.26164859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45151426 PAW double counting = 34647.58959486 -33978.03353930 entropy T*S EENTRO = -0.02154671 eigenvalues EBANDS = -2598.85691062 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15828977 eV energy without entropy = -445.13674306 energy(sigma->0) = -445.15110753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1101219E-01 (-0.5182305E-02) number of electron 325.9999932 magnetization augmentation part 9.1981346 magnetization Broyden mixing: rms(total) = 0.85400E-01 rms(broyden)= 0.85082E-01 rms(prec ) = 0.96729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1123 2.4523 1.5390 0.9710 0.9710 0.8195 0.8195 0.8189 0.5071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38316.69158518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59554938 PAW double counting = 34684.25995443 -34014.70369003 entropy T*S EENTRO = -0.02719359 eigenvalues EBANDS = -2597.57658329 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.16930197 eV energy without entropy = -445.14210838 energy(sigma->0) = -445.16023744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.4596252E-02 (-0.1903304E-02) number of electron 325.9999932 magnetization augmentation part 9.1791671 magnetization Broyden mixing: rms(total) = 0.68498E-01 rms(broyden)= 0.68472E-01 rms(prec ) = 0.80522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1981 2.6074 2.3276 1.0984 1.0984 0.7934 0.7934 0.7549 0.7549 0.5546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38319.88731346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82426311 PAW double counting = 34781.12788809 -34111.61565343 entropy T*S EENTRO = -0.02822232 eigenvalues EBANDS = -2594.56910653 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17389822 eV energy without entropy = -445.14567590 energy(sigma->0) = -445.16449078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6165422E-02 (-0.1542680E-02) number of electron 325.9999932 magnetization augmentation part 9.1681890 magnetization Broyden mixing: rms(total) = 0.84453E-01 rms(broyden)= 0.84450E-01 rms(prec ) = 0.96590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1929 2.5268 2.5268 0.8807 0.8807 0.9849 0.9849 0.9609 0.8223 0.8223 0.5385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38322.43383938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97347621 PAW double counting = 34808.40922908 -34138.89441145 entropy T*S EENTRO = -0.02742175 eigenvalues EBANDS = -2592.18134268 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18006364 eV energy without entropy = -445.15264189 energy(sigma->0) = -445.17092306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1455463E-02 (-0.9951575E-03) number of electron 325.9999931 magnetization augmentation part 9.2231374 magnetization Broyden mixing: rms(total) = 0.63217E-01 rms(broyden)= 0.61826E-01 rms(prec ) = 0.71048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0923 2.4602 2.4602 0.9080 0.9080 0.8641 0.8641 0.9646 0.9646 0.8873 0.5441 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38322.79094686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92901058 PAW double counting = 34743.06913630 -34073.51836388 entropy T*S EENTRO = -0.05268363 eigenvalues EBANDS = -2591.78900701 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17860818 eV energy without entropy = -445.12592455 energy(sigma->0) = -445.16104697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1197553E-03 (-0.5791439E-03) number of electron 325.9999931 magnetization augmentation part 9.2253225 magnetization Broyden mixing: rms(total) = 0.47918E-01 rms(broyden)= 0.47906E-01 rms(prec ) = 0.54856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 2.5158 2.3719 0.9174 0.9174 0.8644 0.8644 0.9871 0.9871 0.8384 0.5488 0.2910 0.1410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38322.75932852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92719668 PAW double counting = 34739.88115819 -34070.33008474 entropy T*S EENTRO = -0.05005198 eigenvalues EBANDS = -2591.82162437 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17848842 eV energy without entropy = -445.12843644 energy(sigma->0) = -445.16180443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1243066E-04 (-0.1924116E-04) number of electron 325.9999931 magnetization augmentation part 9.2263957 magnetization Broyden mixing: rms(total) = 0.50344E-01 rms(broyden)= 0.50342E-01 rms(prec ) = 0.57751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0215 2.6735 2.2654 0.5869 0.5869 0.8720 0.8720 0.9905 0.9905 0.8638 0.8638 0.7936 0.5502 0.3701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38322.79666375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92807979 PAW double counting = 34740.02747170 -34070.47790423 entropy T*S EENTRO = -0.05055477 eigenvalues EBANDS = -2591.78317590 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17850085 eV energy without entropy = -445.12794608 energy(sigma->0) = -445.16164926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2312 total energy-change (2. order) : 0.1331712E-02 (-0.1227781E-03) number of electron 325.9999931 magnetization augmentation part 9.2102836 magnetization Broyden mixing: rms(total) = 0.18502E-01 rms(broyden)= 0.18163E-01 rms(prec ) = 0.20584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 2.9767 2.2363 1.6684 1.1269 1.1269 0.8544 0.8544 0.9614 0.7740 0.7740 0.7277 0.7277 0.5407 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38323.19731518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96683673 PAW double counting = 34768.55779817 -34099.02864973 entropy T*S EENTRO = -0.04371278 eigenvalues EBANDS = -2591.40637267 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17716914 eV energy without entropy = -445.13345637 energy(sigma->0) = -445.16259822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.3933576E-02 (-0.5555717E-03) number of electron 325.9999931 magnetization augmentation part 9.1980339 magnetization Broyden mixing: rms(total) = 0.22841E-01 rms(broyden)= 0.22751E-01 rms(prec ) = 0.23761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1218 3.1646 2.3963 1.4033 1.4033 1.1596 1.1596 0.7424 0.7424 0.7816 0.7816 0.7191 0.7191 0.7230 0.5522 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38324.61297866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03255651 PAW double counting = 34794.44303099 -34124.95700430 entropy T*S EENTRO = -0.04114829 eigenvalues EBANDS = -2590.01980528 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18110272 eV energy without entropy = -445.13995443 energy(sigma->0) = -445.16738662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.8801384E-03 (-0.1306457E-03) number of electron 325.9999931 magnetization augmentation part 9.2021598 magnetization Broyden mixing: rms(total) = 0.20247E-01 rms(broyden)= 0.20245E-01 rms(prec ) = 0.21132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1091 3.0268 2.3840 1.6492 1.6492 0.7896 0.7896 1.0751 1.0751 0.8404 0.8404 0.7669 0.7669 0.5963 0.5963 0.5289 0.3700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38324.52943722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02422575 PAW double counting = 34777.09657839 -34107.60108776 entropy T*S EENTRO = -0.04134983 eigenvalues EBANDS = -2590.10515851 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18198286 eV energy without entropy = -445.14063303 energy(sigma->0) = -445.16819958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1581677E-03 (-0.6812099E-04) number of electron 325.9999932 magnetization augmentation part 9.2019205 magnetization Broyden mixing: rms(total) = 0.18572E-01 rms(broyden)= 0.18545E-01 rms(prec ) = 0.20106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1134 3.0364 2.3893 1.8004 1.8004 0.8607 0.8607 1.0666 1.0666 0.8606 0.8606 0.6686 0.6686 0.7201 0.7201 0.6130 0.5564 0.3794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38324.35006287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01357512 PAW double counting = 34761.60511610 -34092.10145303 entropy T*S EENTRO = -0.03935950 eigenvalues EBANDS = -2590.28420316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18214102 eV energy without entropy = -445.14278153 energy(sigma->0) = -445.16902119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1331082E-03 (-0.4023882E-04) number of electron 325.9999931 magnetization augmentation part 9.2062941 magnetization Broyden mixing: rms(total) = 0.91342E-02 rms(broyden)= 0.91103E-02 rms(prec ) = 0.97640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 2.6425 2.2267 1.8850 1.8850 0.9194 0.9194 0.9867 0.9867 1.0062 1.0062 0.7837 0.7837 0.7951 0.7951 0.6496 0.6496 0.5474 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38324.14259268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00080474 PAW double counting = 34747.50277796 -34077.98963093 entropy T*S EENTRO = -0.04134351 eigenvalues EBANDS = -2590.48653604 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18227413 eV energy without entropy = -445.14093063 energy(sigma->0) = -445.16849296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3726410E-03 (-0.2942459E-04) number of electron 325.9999931 magnetization augmentation part 9.2093372 magnetization Broyden mixing: rms(total) = 0.49703E-02 rms(broyden)= 0.49525E-02 rms(prec ) = 0.56941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 2.9623 2.6120 1.6343 1.6343 0.8746 0.8746 1.3097 1.3097 1.1305 0.9429 0.9429 0.8029 0.8029 0.7059 0.7059 0.7121 0.7121 0.5487 0.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38323.86795765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98431124 PAW double counting = 34734.65898180 -34065.13769146 entropy T*S EENTRO = -0.04198799 eigenvalues EBANDS = -2590.75254904 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18264677 eV energy without entropy = -445.14065878 energy(sigma->0) = -445.16865078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1158220E-02 (-0.2865563E-04) number of electron 325.9999932 magnetization augmentation part 9.2091487 magnetization Broyden mixing: rms(total) = 0.40121E-02 rms(broyden)= 0.39959E-02 rms(prec ) = 0.44312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2073 3.2827 2.7740 2.3562 1.9744 1.9744 0.8755 0.8755 0.9362 0.9362 1.0509 1.0509 0.7693 0.7693 0.7939 0.7939 0.7677 0.5481 0.6196 0.6196 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38323.67015778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97906645 PAW double counting = 34721.35289951 -34051.82296365 entropy T*S EENTRO = -0.04109915 eigenvalues EBANDS = -2590.95579669 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18380499 eV energy without entropy = -445.14270585 energy(sigma->0) = -445.17010528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5971843E-03 (-0.2699123E-04) number of electron 325.9999932 magnetization augmentation part 9.2133853 magnetization Broyden mixing: rms(total) = 0.75044E-02 rms(broyden)= 0.74623E-02 rms(prec ) = 0.84562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 4.4244 2.1484 2.1484 2.4891 2.2476 0.8754 0.8754 1.1075 1.1075 0.9171 0.9171 0.7716 0.7716 0.8284 0.8284 0.7315 0.7315 0.5478 0.6422 0.6422 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38323.42813221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96941981 PAW double counting = 34714.90191885 -34045.36419084 entropy T*S EENTRO = -0.04292842 eigenvalues EBANDS = -2591.19473569 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18440218 eV energy without entropy = -445.14147375 energy(sigma->0) = -445.17009270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1659828E-03 (-0.5408207E-05) number of electron 325.9999932 magnetization augmentation part 9.2123979 magnetization Broyden mixing: rms(total) = 0.55024E-02 rms(broyden)= 0.55022E-02 rms(prec ) = 0.62723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 4.5981 2.6899 2.6899 2.1286 2.1286 0.8726 0.8726 1.1943 1.1943 0.9140 0.9140 0.9579 0.9579 0.7598 0.7598 0.8084 0.8084 0.7019 0.6464 0.6464 0.5479 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38323.44574757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97564794 PAW double counting = 34721.97165522 -34052.43666874 entropy T*S EENTRO = -0.04259943 eigenvalues EBANDS = -2591.18110190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18456816 eV energy without entropy = -445.14196873 energy(sigma->0) = -445.17036835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.1057330E-03 (-0.5469863E-05) number of electron 325.9999932 magnetization augmentation part 9.2110817 magnetization Broyden mixing: rms(total) = 0.30020E-02 rms(broyden)= 0.29942E-02 rms(prec ) = 0.34313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3052 5.7587 2.6563 2.4899 2.1766 2.1766 0.8729 0.8729 1.2455 1.2455 0.9168 0.9168 1.0112 1.0112 0.7666 0.7666 0.8125 0.8125 0.6761 0.6761 0.5466 0.6164 0.6164 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38323.38439503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97648374 PAW double counting = 34728.37775201 -34058.84420653 entropy T*S EENTRO = -0.04214554 eigenvalues EBANDS = -2591.24240886 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18467389 eV energy without entropy = -445.14252835 energy(sigma->0) = -445.17062538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.4706523E-04 (-0.1447291E-05) number of electron 325.9999932 magnetization augmentation part 9.2103968 magnetization Broyden mixing: rms(total) = 0.17262E-02 rms(broyden)= 0.17195E-02 rms(prec ) = 0.19859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 6.0486 2.6086 2.6086 2.2347 2.2347 0.8733 0.8733 1.3360 1.3360 0.9147 0.9147 0.9967 0.9967 0.8037 0.8037 0.7608 0.7608 0.8003 0.8003 0.5477 0.6766 0.6411 0.6411 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38323.38367848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97805526 PAW double counting = 34730.07983971 -34060.54753941 entropy T*S EENTRO = -0.04190174 eigenvalues EBANDS = -2591.24374260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18472096 eV energy without entropy = -445.14281922 energy(sigma->0) = -445.17075371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2812941E-04 (-0.8081512E-06) number of electron 325.9999932 magnetization augmentation part 9.2096220 magnetization Broyden mixing: rms(total) = 0.63473E-03 rms(broyden)= 0.60803E-03 rms(prec ) = 0.64532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 7.0376 2.5891 2.1592 2.1592 2.2992 2.2992 0.8731 0.8731 0.9085 0.9085 1.0491 1.0491 1.1070 1.1070 0.7699 0.7699 0.8350 0.8350 0.7919 0.7919 0.6457 0.6457 0.5475 0.6555 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38323.37285300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97982768 PAW double counting = 34732.41207638 -34062.88122050 entropy T*S EENTRO = -0.04157512 eigenvalues EBANDS = -2591.25525085 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18474909 eV energy without entropy = -445.14317397 energy(sigma->0) = -445.17089072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.2272696E-04 (-0.3338258E-06) number of electron 325.9999932 magnetization augmentation part 9.2096863 magnetization Broyden mixing: rms(total) = 0.55883E-03 rms(broyden)= 0.55878E-03 rms(prec ) = 0.62465E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 7.2578 2.8633 2.2774 2.2774 2.2956 2.2956 0.8732 0.8732 1.3352 1.3352 0.9131 0.9131 0.9629 0.9629 0.7715 0.7715 0.8917 0.8917 0.7658 0.7658 0.7326 0.7326 0.5476 0.6383 0.6383 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38323.32027764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97842726 PAW double counting = 34730.87407059 -34061.34268697 entropy T*S EENTRO = -0.04164298 eigenvalues EBANDS = -2591.30690840 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18477182 eV energy without entropy = -445.14312884 energy(sigma->0) = -445.17089082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1219708E-04 (-0.5320075E-06) number of electron 325.9999932 magnetization augmentation part 9.2097698 magnetization Broyden mixing: rms(total) = 0.31605E-03 rms(broyden)= 0.31404E-03 rms(prec ) = 0.33645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 7.2665 2.8815 2.2751 2.2751 2.2863 2.2863 1.3414 1.3414 0.8732 0.8732 0.9128 0.9128 0.9669 0.9669 0.7710 0.7710 0.8749 0.8749 0.7633 0.7633 0.7451 0.7451 0.5476 0.6380 0.6380 0.3784 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38323.26292546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97634585 PAW double counting = 34728.83458179 -34059.30213679 entropy T*S EENTRO = -0.04157669 eigenvalues EBANDS = -2591.36331904 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18478401 eV energy without entropy = -445.14320733 energy(sigma->0) = -445.17092512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3637608E-05 (-0.8379907E-07) number of electron 325.9999932 magnetization augmentation part 9.2097698 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23627.09237211 -Hartree energ DENC = -38323.25506325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97650557 PAW double counting = 34729.02319558 -34059.49099566 entropy T*S EENTRO = -0.04148938 eigenvalues EBANDS = -2591.37118681 atomic energy EATOM = 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-.167E+02 -.437E+02 -.190E-02 0.137E-02 -.711E-02 0.193E+03 -.750E+03 -.142E+02 -.224E+03 0.760E+03 0.256E+02 0.317E+02 -.101E+02 -.115E+02 0.538E-02 0.234E-02 0.145E-02 0.263E+02 -.847E+03 -.458E+02 -.282E+02 0.896E+03 0.511E+02 0.187E+01 -.489E+02 -.525E+01 0.683E-03 -.665E-02 -.121E-02 -.223E+03 -.803E+03 0.264E+03 0.241E+03 0.813E+03 -.273E+03 -.188E+02 -.110E+02 0.888E+01 -.545E-02 -.218E-03 0.107E-01 ----------------------------------------------------------------------------------------------- -.823E+02 0.530E+02 0.395E+02 0.142E-12 0.682E-12 -.284E-12 0.824E+02 -.531E+02 -.394E+02 -.288E-03 0.533E-01 0.204E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50666 7.79180 0.67964 0.000124 -0.001347 0.019511 6.51094 9.75651 4.81713 0.006480 -0.000870 0.000478 0.75871 7.78497 2.08771 0.002035 0.001995 -0.011101 0.75863 9.71201 3.44134 0.008195 0.002395 0.003534 6.57480 13.72481 4.74295 -0.010872 -0.019508 -0.038471 0.79283 13.61751 3.32201 0.059690 0.087187 0.087059 6.49640 11.62240 0.71705 0.056784 -0.012334 0.003616 6.47882 5.81847 4.79177 -0.001269 -0.003296 -0.015417 0.76175 11.61492 2.08433 0.029718 0.008426 0.034385 0.72995 5.79958 3.40081 -0.000272 -0.002679 0.014087 2.59615 16.72127 5.63868 -0.064662 0.732195 -0.248910 6.51041 7.80020 6.12165 -0.001489 0.002979 0.016204 6.50902 9.73425 10.17860 -0.000155 -0.020054 -0.012658 0.76090 7.82552 7.52480 0.004248 0.004679 -0.022097 0.76689 9.81061 8.80996 0.006957 0.027481 0.004224 6.51954 13.60367 10.29279 0.012548 0.019378 -0.028487 0.77362 13.73172 8.92299 0.005003 -0.240730 0.149447 6.52055 11.75732 6.07744 0.006247 -0.023180 0.049956 6.47900 5.79960 10.21522 -0.001520 -0.001646 -0.013205 0.76795 11.79636 7.49221 0.003353 0.090757 0.029196 0.73263 5.82710 8.83137 0.000416 -0.006727 0.018882 2.67529 7.79155 0.68070 0.000904 0.005688 0.016391 2.67975 9.74971 4.80734 -0.010416 0.082421 0.014463 4.59149 7.79604 2.08759 -0.001832 -0.010776 -0.015439 4.59973 9.72008 3.44649 -0.007881 -0.000035 0.000172 2.71106 13.71594 4.70934 0.053875 -0.094764 -0.139535 4.64882 13.67854 3.36624 -0.006408 -0.006531 0.010685 2.70304 11.62133 0.73626 -0.024178 -0.031502 0.010239 2.64560 5.81172 4.78994 0.002273 0.002800 -0.020472 4.61098 11.65421 2.13733 -0.001603 -0.024254 -0.031729 4.56263 5.80917 3.40206 0.001739 -0.004834 0.013770 2.67294 7.79427 6.11976 0.003439 0.034125 0.016314 2.68596 9.73754 10.18505 0.000876 -0.006068 -0.012890 4.59123 7.81049 7.51600 0.000381 -0.004031 -0.012231 4.59716 9.78779 8.80120 -0.006571 -0.010962 0.029673 2.68886 13.59712 10.31401 -0.039576 0.001554 -0.011044 4.59375 13.67345 8.92152 -0.011436 0.228019 -0.088888 2.68831 11.75073 6.08735 -0.006736 0.153843 0.005880 2.64818 5.79948 10.21660 0.003078 -0.003669 -0.014332 4.60672 11.76906 7.49556 -0.021836 -0.024187 -0.042456 4.56312 5.81791 8.82942 -0.000806 -0.003512 0.016077 4.59645 16.72152 8.06615 -0.155386 -0.157233 0.038175 2.73887 15.10093 5.59398 0.198077 -0.665624 0.053542 0.86081 14.93247 2.27562 -0.002681 -0.032680 0.010799 2.56310 4.50843 5.85891 -0.001826 0.009286 -0.001085 0.64488 4.48909 2.34053 -0.000875 -0.001056 0.002329 2.78718 14.92123 0.50378 0.034223 -0.029569 -0.016463 0.94038 15.26346 8.41357 0.215165 0.248863 -0.121574 2.56214 4.49357 0.44493 -0.001679 0.001663 -0.003482 0.64773 4.54359 7.73910 -0.002914 0.001461 0.002461 6.61099 15.00554 5.78962 0.082047 -0.013868 0.013981 4.70956 14.96970 2.29353 0.048324 -0.019702 0.018994 6.39288 4.51744 5.86314 -0.002979 -0.002890 -0.002878 4.47962 4.50014 2.33989 -0.002948 -0.000967 0.000572 6.60404 14.93767 0.47443 0.038583 -0.016394 -0.036809 4.56731 15.08978 8.06257 0.055847 -0.274525 0.151867 6.39442 4.49382 0.44353 -0.000864 0.001974 -0.004160 4.47791 4.52962 7.74311 -0.001688 -0.004177 0.000223 0.09721 15.03887 1.62470 -0.025886 -0.009975 -0.009747 7.15284 4.43610 6.51572 0.005200 -0.001708 0.003541 1.40350 4.40078 1.68886 0.004267 -0.001816 -0.005223 2.01741 15.03790 1.14857 -0.007959 0.020969 0.015235 0.58107 15.82328 7.69745 -0.053440 -0.107651 0.001603 7.15273 4.40453 1.09569 0.003412 -0.002510 0.001897 1.41015 4.45051 7.09090 0.004701 -0.002271 -0.005449 7.26268 15.73707 5.71076 -0.108461 0.036168 -0.114565 3.94235 15.05745 1.64041 -0.035808 0.003920 0.022568 3.32200 4.42401 6.51189 0.007847 0.001186 0.003345 5.23781 4.41018 1.68781 0.003829 0.000049 -0.003784 5.84915 15.04447 1.13434 -0.082603 0.038917 0.055536 3.32089 4.40678 1.09676 0.002996 -0.001855 0.003352 5.23904 4.44323 7.09231 0.006183 -0.005187 -0.005978 3.36801 19.01723 7.06466 -0.036037 -0.411250 0.063268 3.45168 17.37566 6.97629 -0.111180 0.246098 0.304729 6.09020 17.19532 7.80475 0.036970 0.077999 -0.095175 2.23748 17.16411 4.13869 -0.070527 0.196451 -0.011955 4.19122 17.23173 9.51717 -0.003785 0.019702 0.172803 1.02310 16.89104 6.22805 0.323760 -0.096818 -0.135429 3.33111 19.96849 7.16663 -0.036104 0.757353 0.055164 4.36942 17.53306 5.28572 -0.374645 -0.730761 -0.207109 ----------------------------------------------------------------------------------- total drift: 0.075613 0.010934 0.105475 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.1847876497 eV energy without entropy= -445.1432982669 energy(sigma->0) = -445.17095786 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.704 0.923 0.164 1.791 6 0.709 0.924 0.152 1.786 7 0.726 0.941 0.060 1.727 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.724 10 0.706 0.916 0.148 1.771 11 0.605 0.907 0.465 1.977 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.705 15 0.724 0.918 0.060 1.701 16 0.713 0.924 0.152 1.789 17 0.705 0.918 0.180 1.803 18 0.726 0.920 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.912 0.054 1.692 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.703 0.915 0.169 1.787 27 0.711 0.920 0.152 1.783 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.726 0.936 0.059 1.721 31 0.706 0.916 0.148 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.712 0.924 0.153 1.789 37 0.705 0.910 0.163 1.779 38 0.725 0.914 0.055 1.694 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.627 0.961 0.495 2.083 43 1.236 2.981 0.005 4.222 44 1.247 2.936 0.009 4.193 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 4.193 48 1.238 2.965 0.009 4.211 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.942 0.010 4.196 52 1.247 2.935 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 2.936 0.009 4.192 56 1.237 2.969 0.005 4.211 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 0.136 0.006 0.000 0.143 63 0.144 0.006 0.000 0.150 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.139 0.008 0.001 0.147 74 1.025 2.039 0.008 3.072 75 1.474 3.752 0.006 5.232 76 1.474 3.751 0.006 5.231 77 1.475 3.749 0.006 5.230 78 1.471 3.747 0.004 5.222 79 1.471 3.754 0.007 5.232 80 1.493 3.629 0.003 5.125 -------------------------------------------------- tot 61.82 110.36 5.02 177.20 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 838.406 User time (sec): 836.415 System time (sec): 1.992 Elapsed time (sec): 838.507 Maximum memory used (kb): 1605708. Average memory used (kb): N/A Minor page faults: 188155 Major page faults: 0 Voluntary context switches: 9197