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 07:48:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.306 0.064- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37 3 0.097 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.540 0.434- 51 1.66 27 2.35 6 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.352 0.657 0.519- 76 1.60 78 1.61 43 1.63 74 1.69 12 0.847 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.097 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.849 0.536 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.097 0.540 0.822- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.849 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.098 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.347 0.306 0.064- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.597 0.306 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.356 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.536 0.306- 52 1.68 26 2.35 5 2.35 30 2.35 28 0.348 0.458 0.065- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.599 0.457 0.191- 25 2.34 27 2.35 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36 34 0.597 0.307 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.66 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.606 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.69 43 0.366 0.593 0.517- 11 1.63 26 1.66 44 0.111 0.589 0.213- 59 1.01 6 1.69 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.176 0.216- 61 1.00 10 1.69 47 0.360 0.588 0.046- 62 1.01 36 1.68 48 0.106 0.595 0.739- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.838 0.596 0.513- 66 0.98 5 1.66 52 0.613 0.588 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.591 0.594 0.743- 42 1.62 37 1.66 57 0.833 0.176 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.932 0.174 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.010 0.621 0.742- 48 0.98 64 0.932 0.173 0.102- 57 1.00 65 0.182 0.174 0.655- 50 1.01 66 0.937 0.621 0.517- 51 0.98 67 0.512 0.592 0.151- 52 1.01 68 0.432 0.174 0.602- 45 1.01 69 0.682 0.173 0.155- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.682 0.174 0.655- 58 1.01 73 0.461 0.725 0.640- 74 1.04 74 0.473 0.684 0.633- 73 1.04 42 1.69 11 1.69 75 0.810 0.671 0.721- 42 1.62 76 0.404 0.680 0.386- 11 1.60 77 0.565 0.681 0.874- 42 1.60 78 0.147 0.671 0.531- 11 1.61 79 0.421 0.793 0.667- 80 1.61 80 0.580 0.814 0.584- 79 1.61 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) 0.847547220 0.306468190 0.063600130 0.847794250 0.384974630 0.444705970 0.097343080 0.306543970 0.193365700 0.097796610 0.382793970 0.318176600 0.852731360 0.540382320 0.434111530 0.103399120 0.537003870 0.309102910 0.849496760 0.457678030 0.064997550 0.843850570 0.228644120 0.441946360 0.098979230 0.458035400 0.193236100 0.093942850 0.228047210 0.314374200 0.351597530 0.657313480 0.518753880 0.847219680 0.307161330 0.564040920 0.849052730 0.382757980 0.938938370 0.097357840 0.307046990 0.692862390 0.098627130 0.384862010 0.811892170 0.849448370 0.536405550 0.949140280 0.097294110 0.540124660 0.822216800 0.849447420 0.463790650 0.563332680 0.843854780 0.227911970 0.942859510 0.098386570 0.463595240 0.693274330 0.093796320 0.228601300 0.815091720 0.347226760 0.306406540 0.063592440 0.348176500 0.384779180 0.444448450 0.597420490 0.306290440 0.193057810 0.598167080 0.382536340 0.317726200 0.356252310 0.538760090 0.432900580 0.605163110 0.536096090 0.306330520 0.347790310 0.457615570 0.065112520 0.344154160 0.228592480 0.441933330 0.599070520 0.457338430 0.191319180 0.594025410 0.227773660 0.313979240 0.347607380 0.307075840 0.564159380 0.347954230 0.382694930 0.939011560 0.597461290 0.307173930 0.693232600 0.598574090 0.384926360 0.812729210 0.346563410 0.536376210 0.949720350 0.596621940 0.538516340 0.824990600 0.348879530 0.463233530 0.564069950 0.343673670 0.227871380 0.942891710 0.599336570 0.463321870 0.692881390 0.593746410 0.228674950 0.815255570 0.605603310 0.657584130 0.740759370 0.366408200 0.593295270 0.516986190 0.111431140 0.589471990 0.213410840 0.333018400 0.177544260 0.541818250 0.082950770 0.176426980 0.216086180 0.360038580 0.588434830 0.045829810 0.105864430 0.595241700 0.739477380 0.332835770 0.176227720 0.041124360 0.083059300 0.177561120 0.715151870 0.838442320 0.596302150 0.513392110 0.613426640 0.588223100 0.210097470 0.833096740 0.177663710 0.542014990 0.583115790 0.176098680 0.215857040 0.862001780 0.588893070 0.044396820 0.590945910 0.593603030 0.742867060 0.833154250 0.176279770 0.041139600 0.583015030 0.177706970 0.715144790 0.011590900 0.592915440 0.153163310 0.932396970 0.174400500 0.602216800 0.181923870 0.172930230 0.155890280 0.260777150 0.593016020 0.106109900 0.009966170 0.620754740 0.741776110 0.931966930 0.172984020 0.101566200 0.182371000 0.174285860 0.655003100 0.937260350 0.620713910 0.516762830 0.512073900 0.592391710 0.151283900 0.432219090 0.174287010 0.602069430 0.681955040 0.172719600 0.155488790 0.761872390 0.592868280 0.104651010 0.431880200 0.172785900 0.101292640 0.682335050 0.174447580 0.654978610 0.460601680 0.725263210 0.640209090 0.472684690 0.684339240 0.633050210 0.810011920 0.670931240 0.720980890 0.403672920 0.680019550 0.386306710 0.564848650 0.681111000 0.874403670 0.146818550 0.671405090 0.531085660 0.421285950 0.793216440 0.667405020 0.580292260 0.813892230 0.583640350 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) 0.84754722 0.30646819 0.06360013 0.84779425 0.38497463 0.44470597 0.09734308 0.30654397 0.19336570 0.09779661 0.38279397 0.31817660 0.85273136 0.54038232 0.43411153 0.10339912 0.53700387 0.30910291 0.84949676 0.45767803 0.06499755 0.84385057 0.22864412 0.44194636 0.09897923 0.45803540 0.19323610 0.09394285 0.22804721 0.31437420 0.35159753 0.65731348 0.51875388 0.84721968 0.30716133 0.56404092 0.84905273 0.38275798 0.93893837 0.09735784 0.30704699 0.69286239 0.09862713 0.38486201 0.81189217 0.84944837 0.53640555 0.94914028 0.09729411 0.54012466 0.82221680 0.84944742 0.46379065 0.56333268 0.84385478 0.22791197 0.94285951 0.09838657 0.46359524 0.69327433 0.09379632 0.22860130 0.81509172 0.34722676 0.30640654 0.06359244 0.34817650 0.38477918 0.44444845 0.59742049 0.30629044 0.19305781 0.59816708 0.38253634 0.31772620 0.35625231 0.53876009 0.43290058 0.60516311 0.53609609 0.30633052 0.34779031 0.45761557 0.06511252 0.34415416 0.22859248 0.44193333 0.59907052 0.45733843 0.19131918 0.59402541 0.22777366 0.31397924 0.34760738 0.30707584 0.56415938 0.34795423 0.38269493 0.93901156 0.59746129 0.30717393 0.69323260 0.59857409 0.38492636 0.81272921 0.34656341 0.53637621 0.94972035 0.59662194 0.53851634 0.82499060 0.34887953 0.46323353 0.56406995 0.34367367 0.22787138 0.94289171 0.59933657 0.46332187 0.69288139 0.59374641 0.22867495 0.81525557 0.60560331 0.65758413 0.74075937 0.36640820 0.59329527 0.51698619 0.11143114 0.58947199 0.21341084 0.33301840 0.17754426 0.54181825 0.08295077 0.17642698 0.21608618 0.36003858 0.58843483 0.04582981 0.10586443 0.59524170 0.73947738 0.33283577 0.17622772 0.04112436 0.08305930 0.17756112 0.71515187 0.83844232 0.59630215 0.51339211 0.61342664 0.58822310 0.21009747 0.83309674 0.17766371 0.54201499 0.58311579 0.17609868 0.21585704 0.86200178 0.58889307 0.04439682 0.59094591 0.59360303 0.74286706 0.83315425 0.17627977 0.04113960 0.58301503 0.17770697 0.71514479 0.01159090 0.59291544 0.15316331 0.93239697 0.17440050 0.60221680 0.18192387 0.17293023 0.15589028 0.26077715 0.59301602 0.10610990 0.00996617 0.62075474 0.74177611 0.93196693 0.17298402 0.10156620 0.18237100 0.17428586 0.65500310 0.93726035 0.62071391 0.51676283 0.51207390 0.59239171 0.15128390 0.43221909 0.17428701 0.60206943 0.68195504 0.17271960 0.15548879 0.76187239 0.59286828 0.10465101 0.43188020 0.17278590 0.10129264 0.68233505 0.17444758 0.65497861 0.46060168 0.72526321 0.64020909 0.47268469 0.68433924 0.63305021 0.81001192 0.67093124 0.72098089 0.40367292 0.68001955 0.38630671 0.56484865 0.68111100 0.87440367 0.14681855 0.67140509 0.53108566 0.42128595 0.79321644 0.66740502 0.58029226 0.81389223 0.58364035 position of ions in cartesian coordinates (Angst): 6.49483910 7.76167467 0.68925114 6.49673212 9.74994447 4.81939422 0.74594976 7.76359389 2.09555437 0.74942520 9.69471664 3.44816254 6.53456568 13.68583071 4.70457952 0.79235780 13.60026741 3.34982860 6.50977862 11.59124532 0.70439535 6.46651130 5.79068671 4.78948761 0.75848774 11.60029615 2.09414986 0.71989345 5.77556925 3.40695494 2.69432703 16.64725266 5.62187067 6.49232913 7.77922928 6.11265810 6.50637598 9.69380515 10.17551924 0.74606286 7.77633348 7.50872986 0.75578956 9.74709224 8.79868654 6.50940780 13.58511424 10.28607999 0.74557449 13.67930516 8.91057724 6.50940052 11.74605476 6.10498272 6.46654356 5.77214413 10.21801365 0.75394612 11.74110577 7.51319417 0.71877058 5.78960224 8.83336089 2.66083338 7.76011331 0.68916781 2.66811134 9.74499447 4.81660341 4.57809296 7.75717294 2.09221768 4.58381415 9.68819185 3.44328144 2.72999708 13.64474579 4.69145614 4.63742543 13.57727679 3.31978349 2.66515192 11.58966345 0.70564131 2.63728774 5.78937887 4.78934640 4.59073730 11.58264455 2.07337570 4.55207612 5.76864127 3.40267466 2.66375011 7.77706414 6.11394188 2.66640806 9.69220834 10.17631242 4.57840561 7.77954839 7.51274193 4.58693311 9.74872198 8.80775776 2.65575007 13.58437117 10.29236636 4.57197359 13.63857253 8.94063763 2.67349873 11.73194503 6.11297271 2.63360570 5.77111614 10.21836261 4.59277607 11.73418234 7.50893577 4.54993811 5.79146752 8.83513658 4.64079872 16.65410719 8.02780189 2.80782268 15.02591467 5.60271376 0.85390797 14.92908551 2.31278876 2.55195330 4.49652144 5.87182525 0.63566005 4.46822498 2.34178212 2.75901164 14.90281819 0.49666957 0.81124971 15.07521034 8.01390863 2.55055379 4.46317848 0.44567538 0.63649172 4.49694844 7.75028675 6.42506734 15.10206751 5.56376378 4.70074968 14.89745588 2.27688091 6.38410363 4.49954665 5.87395737 4.46847461 4.45991039 2.33929887 6.60560584 14.91442367 0.48113988 4.52847760 15.03370906 8.05064347 6.38454433 4.46449671 0.44584054 4.46770248 4.50064226 7.75021003 0.08882223 15.01629502 1.65987061 7.14505122 4.41690194 6.52638004 1.39410081 4.37966559 1.68942350 1.99836138 15.01884233 1.14994057 0.07637176 15.72135870 8.03882057 7.14175578 4.38102789 1.10069932 1.39752721 4.41399855 7.09843890 7.18231979 15.72032463 5.60029315 3.92407350 15.00303093 1.63950296 3.31213811 4.41402767 6.52478295 5.22588967 4.37433113 1.68507244 5.83830431 15.01510063 1.13413020 3.30954116 4.37601026 1.09773468 5.22880172 4.41809430 7.09817349 3.52963673 18.36816111 6.93811236 3.62223005 17.33171246 6.86052972 6.20720234 16.99213877 7.81345736 3.09338595 17.22231113 4.18650626 4.32849169 17.24995341 9.47613992 1.12508523 17.00413959 5.75551338 3.22835636 20.08915820 7.23284173 4.44683762 20.61279740 6.32506222 -------------------------------------------------------------------------------------------------------- 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 810235. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9220. 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 2363 Maximum index for augmentation-charges 4210 (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) : 0.2087750E+04 (-0.1160523E+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 = 21424.08854574 -Hartree energ DENC = -35608.29149599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65966148 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02524816 eigenvalues EBANDS = -537.81968903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2087.74962325 eV energy without entropy = 2087.72437508 energy(sigma->0) = 2087.74120719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2225917E+04 (-0.2133904E+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 = 21424.08854574 -Hartree energ DENC = -35608.29149599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65966148 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00534884 eigenvalues EBANDS = -2763.71662859 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.16721564 eV energy without entropy = -138.17256448 energy(sigma->0) = -138.16899858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3233557E+03 (-0.3198307E+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 = 21424.08854574 -Hartree energ DENC = -35608.29149599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65966148 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02782956 eigenvalues EBANDS = -3087.03919575 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.52296120 eV energy without entropy = -461.49513163 energy(sigma->0) = -461.51368468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1352175E+02 (-0.1322938E+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 = 21424.08854574 -Hartree energ DENC = -35608.29149599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65966148 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.04249068 eigenvalues EBANDS = -3100.54628910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.04471567 eV energy without entropy = -475.00222498 energy(sigma->0) = -475.03055211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5458548E+00 (-0.5430251E+00) number of electron 325.9999905 magnetization augmentation part 12.3292651 magnetization Broyden mixing: rms(total) = 0.43309E+01 rms(broyden)= 0.43278E+01 rms(prec ) = 0.45346E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -35608.29149599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65966148 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02922864 eigenvalues EBANDS = -3101.10540592 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.59057045 eV energy without entropy = -475.56134181 energy(sigma->0) = -475.58082757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2036 total energy-change (2. order) : 0.1870363E+02 (-0.2278767E+02) number of electron 325.9999835 magnetization augmentation part 7.8866948 magnetization Broyden mixing: rms(total) = 0.41065E+01 rms(broyden)= 0.41046E+01 rms(prec ) = 0.45051E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5391 0.5391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -35990.00538890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.95330538 PAW double counting = 19955.52561345 -19287.10596737 entropy T*S EENTRO = 0.01677710 eigenvalues EBANDS = -2721.24170299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.88694338 eV energy without entropy = -456.90372048 energy(sigma->0) = -456.89253575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.4794631E+01 (-0.4069266E+01) number of electron 325.9999955 magnetization augmentation part 9.6083748 magnetization Broyden mixing: rms(total) = 0.22184E+01 rms(broyden)= 0.22158E+01 rms(prec ) = 0.23607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7600 1.1597 0.3602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36037.91443540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.34881863 PAW double counting = 23577.63329448 -22907.18583903 entropy T*S EENTRO = -0.02418815 eigenvalues EBANDS = -2668.92038271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.09231224 eV energy without entropy = -452.06812408 energy(sigma->0) = -452.08424952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.6584784E+01 (-0.9623781E+00) number of electron 325.9999941 magnetization augmentation part 9.1362594 magnetization Broyden mixing: rms(total) = 0.11329E+01 rms(broyden)= 0.11262E+01 rms(prec ) = 0.11580E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 1.3756 0.8747 0.3605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36079.69595237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.20556868 PAW double counting = 29061.40123811 -28391.91926758 entropy T*S EENTRO = -0.01897013 eigenvalues EBANDS = -2624.45056484 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50752819 eV energy without entropy = -445.48855807 energy(sigma->0) = -445.50120482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.7281200E+00 (-0.5361495E+00) number of electron 325.9999937 magnetization augmentation part 9.1807847 magnetization Broyden mixing: rms(total) = 0.65946E+00 rms(broyden)= 0.65765E+00 rms(prec ) = 0.67844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9312 1.7355 0.3633 0.8129 0.8129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36104.87811139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.07629428 PAW double counting = 32138.75272684 -31469.45819347 entropy T*S EENTRO = -0.01818909 eigenvalues EBANDS = -2601.22435528 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77940816 eV energy without entropy = -444.76121907 energy(sigma->0) = -444.77334513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.3165017E+00 (-0.8508085E-01) number of electron 325.9999936 magnetization augmentation part 9.1061234 magnetization Broyden mixing: rms(total) = 0.35867E+00 rms(broyden)= 0.35768E+00 rms(prec ) = 0.36849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1092 2.3003 1.2441 1.0281 0.3601 0.6135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36125.34125545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.31400132 PAW double counting = 33979.31216904 -33310.08062046 entropy T*S EENTRO = -0.02503873 eigenvalues EBANDS = -2582.61258208 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.46290642 eV energy without entropy = -444.43786768 energy(sigma->0) = -444.45456017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1060591E-01 (-0.6490969E-01) number of electron 325.9999938 magnetization augmentation part 9.2351991 magnetization Broyden mixing: rms(total) = 0.23793E+00 rms(broyden)= 0.23578E+00 rms(prec ) = 0.26714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0209 2.2611 0.3592 0.9587 0.9587 0.9317 0.6560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36142.00344040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97844275 PAW double counting = 35135.60770245 -34466.16347109 entropy T*S EENTRO = -0.04554575 eigenvalues EBANDS = -2567.79640841 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45230051 eV energy without entropy = -444.40675476 energy(sigma->0) = -444.43711859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3041364E-02 (-0.4480371E-01) number of electron 325.9999935 magnetization augmentation part 9.0180315 magnetization Broyden mixing: rms(total) = 0.29132E+00 rms(broyden)= 0.28841E+00 rms(prec ) = 0.31140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0322 2.2559 1.8093 0.8320 0.8320 0.6879 0.3555 0.4528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36138.95652979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08122318 PAW double counting = 35127.40739946 -34457.98068287 entropy T*S EENTRO = -0.01132229 eigenvalues EBANDS = -2570.95976679 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44925915 eV energy without entropy = -444.43793686 energy(sigma->0) = -444.44548505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.4146618E-01 (-0.3311767E-01) number of electron 325.9999937 magnetization augmentation part 9.1499213 magnetization Broyden mixing: rms(total) = 0.45355E-01 rms(broyden)= 0.41367E-01 rms(prec ) = 0.49799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1004 2.3026 2.3026 0.9379 0.9379 0.9088 0.6581 0.3529 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36139.69350409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08237923 PAW double counting = 34997.79961231 -34328.22277453 entropy T*S EENTRO = -0.01859030 eigenvalues EBANDS = -2570.32533554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40779296 eV energy without entropy = -444.38920267 energy(sigma->0) = -444.40159620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1237333E-01 (-0.1521091E-02) number of electron 325.9999937 magnetization augmentation part 9.1653232 magnetization Broyden mixing: rms(total) = 0.47818E-01 rms(broyden)= 0.47690E-01 rms(prec ) = 0.54168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 2.4642 2.1024 1.1696 0.9876 0.9876 0.7022 0.7022 0.3542 0.4211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36139.48125251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12877277 PAW double counting = 34912.92832653 -34243.30753326 entropy T*S EENTRO = -0.01884150 eigenvalues EBANDS = -2570.64005826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42016629 eV energy without entropy = -444.40132479 energy(sigma->0) = -444.41388579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1028786E-02 (-0.3320302E-03) number of electron 325.9999937 magnetization augmentation part 9.1573147 magnetization Broyden mixing: rms(total) = 0.36543E-01 rms(broyden)= 0.36539E-01 rms(prec ) = 0.41565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 2.5822 2.4095 1.6631 0.9654 0.9654 0.9987 0.6752 0.6752 0.3540 0.4182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36140.49208510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22182435 PAW double counting = 34925.83932174 -34256.23902508 entropy T*S EENTRO = -0.01951093 eigenvalues EBANDS = -2569.70214000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42119507 eV energy without entropy = -444.40168415 energy(sigma->0) = -444.41469143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.3040176E-02 (-0.9535317E-03) number of electron 325.9999937 magnetization augmentation part 9.1276309 magnetization Broyden mixing: rms(total) = 0.31208E-01 rms(broyden)= 0.30586E-01 rms(prec ) = 0.33603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 2.9442 2.4454 1.7276 0.9851 0.9851 1.0378 0.7204 0.7204 0.6408 0.3538 0.4139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36140.70916161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27742945 PAW double counting = 34914.97190695 -34245.38239295 entropy T*S EENTRO = -0.02467745 eigenvalues EBANDS = -2569.52775958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42423525 eV energy without entropy = -444.39955780 energy(sigma->0) = -444.41600943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1857824E-02 (-0.8401199E-04) number of electron 325.9999937 magnetization augmentation part 9.1294428 magnetization Broyden mixing: rms(total) = 0.24726E-01 rms(broyden)= 0.24711E-01 rms(prec ) = 0.27114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 3.1935 2.4428 1.9616 1.0540 1.0540 0.9816 0.9816 0.9339 0.6814 0.6814 0.3539 0.4158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36140.83907611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28206924 PAW double counting = 34899.43231894 -34229.83994646 entropy T*S EENTRO = -0.02455299 eigenvalues EBANDS = -2569.40732563 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42609307 eV energy without entropy = -444.40154008 energy(sigma->0) = -444.41790874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2101255E-02 (-0.2150103E-03) number of electron 325.9999937 magnetization augmentation part 9.1396995 magnetization Broyden mixing: rms(total) = 0.33943E-02 rms(broyden)= 0.28750E-02 rms(prec ) = 0.38436E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 3.5898 2.4976 2.2228 1.0999 1.0999 0.9582 0.9582 1.1195 0.9878 0.6901 0.6901 0.3539 0.4156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36141.08215703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28142784 PAW double counting = 34888.22750174 -34218.63475174 entropy T*S EENTRO = -0.02289883 eigenvalues EBANDS = -2569.16773626 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42819433 eV energy without entropy = -444.40529550 energy(sigma->0) = -444.42056139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2094051E-02 (-0.4124422E-04) number of electron 325.9999937 magnetization augmentation part 9.1438517 magnetization Broyden mixing: rms(total) = 0.61009E-02 rms(broyden)= 0.60470E-02 rms(prec ) = 0.67770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 3.7946 2.5469 2.4212 1.3494 1.0197 1.0197 1.1193 0.9408 0.9408 0.3539 0.4156 0.7363 0.7363 0.6734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36141.09853748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27590589 PAW double counting = 34886.51741135 -34216.92257813 entropy T*S EENTRO = -0.02244594 eigenvalues EBANDS = -2569.15046401 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43028838 eV energy without entropy = -444.40784244 energy(sigma->0) = -444.42280640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.8045465E-03 (-0.1264606E-04) number of electron 325.9999937 magnetization augmentation part 9.1444469 magnetization Broyden mixing: rms(total) = 0.63753E-02 rms(broyden)= 0.63714E-02 rms(prec ) = 0.71051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 4.1770 2.5605 2.5605 1.2026 1.2026 1.2238 1.2238 0.9621 0.9621 0.3539 0.4156 0.7975 0.7975 0.6823 0.6823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36141.15637142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27561760 PAW double counting = 34892.16942784 -34222.57474772 entropy T*S EENTRO = -0.02242489 eigenvalues EBANDS = -2569.09301429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43109293 eV energy without entropy = -444.40866804 energy(sigma->0) = -444.42361797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3434684E-03 (-0.8630584E-05) number of electron 325.9999937 magnetization augmentation part 9.1425247 magnetization Broyden mixing: rms(total) = 0.28658E-02 rms(broyden)= 0.28466E-02 rms(prec ) = 0.31458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 4.3923 2.9275 2.5341 1.5528 1.2840 1.2840 0.9535 0.9535 0.9553 0.9553 0.3539 0.4156 0.6999 0.6999 0.8839 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36141.22133733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27996714 PAW double counting = 34898.43850744 -34228.84531584 entropy T*S EENTRO = -0.02277011 eigenvalues EBANDS = -2569.03090763 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43143640 eV energy without entropy = -444.40866629 energy(sigma->0) = -444.42384636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1416 total energy-change (2. order) :-0.2923177E-03 (-0.3060281E-05) number of electron 325.9999937 magnetization augmentation part 9.1415072 magnetization Broyden mixing: rms(total) = 0.12242E-02 rms(broyden)= 0.12031E-02 rms(prec ) = 0.13335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 6.0063 2.9709 2.4286 2.0488 1.1090 1.1090 1.1626 1.1626 0.9496 0.9496 0.3539 0.4156 0.9706 0.9706 0.8735 0.7001 0.7001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36141.24062160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27968020 PAW double counting = 34902.10467527 -34232.51178827 entropy T*S EENTRO = -0.02290368 eigenvalues EBANDS = -2569.01119058 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43172871 eV energy without entropy = -444.40882503 energy(sigma->0) = -444.42409415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1821642E-03 (-0.6008397E-05) number of electron 325.9999937 magnetization augmentation part 9.1416436 magnetization Broyden mixing: rms(total) = 0.14077E-02 rms(broyden)= 0.14070E-02 rms(prec ) = 0.15320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 6.1390 2.9851 2.3332 2.1405 1.2298 1.2298 1.0128 1.0128 1.0744 0.9713 0.9713 0.3539 0.4156 0.8938 0.6984 0.6984 0.7784 0.7784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36141.23952756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27861530 PAW double counting = 34899.85884393 -34230.26523454 entropy T*S EENTRO = -0.02284337 eigenvalues EBANDS = -2569.01218458 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43191088 eV energy without entropy = -444.40906751 energy(sigma->0) = -444.42429642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2591963E-04 (-0.5860513E-06) number of electron 325.9999937 magnetization augmentation part 9.1417322 magnetization Broyden mixing: rms(total) = 0.12167E-02 rms(broyden)= 0.12167E-02 rms(prec ) = 0.13368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 6.4942 3.0304 2.3761 2.3761 1.1125 1.1125 1.2407 1.2407 1.3315 1.0811 0.9579 0.9579 0.3539 0.4156 0.8214 0.7016 0.7016 0.8287 0.8287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36141.23287802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27801906 PAW double counting = 34898.94011420 -34229.34635907 entropy T*S EENTRO = -0.02285477 eigenvalues EBANDS = -2569.01839815 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43193680 eV energy without entropy = -444.40908203 energy(sigma->0) = -444.42431854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.6349571E-04 (-0.1212662E-05) number of electron 325.9999937 magnetization augmentation part 9.1413343 magnetization Broyden mixing: rms(total) = 0.37577E-03 rms(broyden)= 0.36146E-03 rms(prec ) = 0.39470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 6.7505 3.1146 2.4390 2.4390 1.4009 1.2470 1.2470 1.0698 1.0698 1.1883 0.9685 0.9685 0.3539 0.4156 0.8689 0.8689 0.6972 0.6972 0.7795 0.7795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36141.24139356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27865497 PAW double counting = 34899.11768801 -34229.52408296 entropy T*S EENTRO = -0.02295459 eigenvalues EBANDS = -2569.01033210 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43200029 eV energy without entropy = -444.40904570 energy(sigma->0) = -444.42434876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2316512E-04 (-0.2132810E-06) number of electron 325.9999937 magnetization augmentation part 9.1410676 magnetization Broyden mixing: rms(total) = 0.62576E-03 rms(broyden)= 0.62214E-03 rms(prec ) = 0.68208E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 6.9911 3.2940 2.6723 2.4376 1.7474 1.0536 1.0536 1.2978 1.2978 0.3539 0.4156 1.0858 1.0858 1.0749 0.9038 0.9038 0.9205 0.9205 0.7008 0.7008 0.7863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36141.24089476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27868121 PAW double counting = 34898.96037445 -34229.36689500 entropy T*S EENTRO = -0.02300108 eigenvalues EBANDS = -2569.01070822 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43202346 eV energy without entropy = -444.40902238 energy(sigma->0) = -444.42435643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2341255E-04 (-0.1740234E-06) number of electron 325.9999937 magnetization augmentation part 9.1411790 magnetization Broyden mixing: rms(total) = 0.29277E-03 rms(broyden)= 0.29249E-03 rms(prec ) = 0.32454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 7.2104 3.6523 2.6872 2.4340 2.0283 1.0735 1.0735 1.2203 1.2203 0.3539 0.4156 1.0737 1.0737 0.9663 0.9663 0.9848 0.9848 0.8675 0.6992 0.6992 0.8157 0.8157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36141.24217964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27854418 PAW double counting = 34898.57884337 -34228.98533073 entropy T*S EENTRO = -0.02297818 eigenvalues EBANDS = -2569.00936581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43204687 eV energy without entropy = -444.40906869 energy(sigma->0) = -444.42438748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7507402E-05 (-0.1402257E-06) number of electron 325.9999937 magnetization augmentation part 9.1411790 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21424.08854574 -Hartree energ DENC = -36141.24363033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27848183 PAW double counting = 34898.50612340 -34228.91259103 entropy T*S EENTRO = -0.02295873 eigenvalues EBANDS = -2569.00789946 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43205438 eV energy without entropy = -444.40909564 energy(sigma->0) = -444.42440147 -------------------------------------------------------------------------------------------------------- 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 -89.5597 2 -89.6130 3 -89.5614 4 -89.5743 5 -89.7045 6 -89.7323 7 -89.4352 8 -89.9048 9 -89.4458 10 -89.8967 11 -90.5832 12 -89.5349 13 -89.5746 14 -89.5333 15 -89.6082 16 -89.7030 17 -89.7061 18 -89.5518 19 -89.8969 20 -89.5504 21 -89.9053 22 -89.5586 23 -89.6180 24 -89.5585 25 -89.5723 26 -89.8644 27 -89.6710 28 -89.4191 29 -89.9067 30 -89.4156 31 -89.8977 32 -89.5372 33 -89.5723 34 -89.5378 35 -89.6203 36 -89.6709 37 -89.8510 38 -89.5824 39 -89.8964 40 -89.5793 41 -89.9058 42 -90.5952 43 -76.5849 44 -76.5837 45 -76.6992 46 -76.7049 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-.432E+02 0.123E-04 0.676E-03 -.721E-03 0.207E+03 -.746E+03 0.602E+02 -.249E+03 0.758E+03 -.559E+02 0.415E+02 -.128E+02 -.425E+01 0.150E-03 0.507E-03 0.309E-03 0.206E+03 -.621E+03 -.168E+03 -.220E+03 0.622E+03 0.178E+03 0.140E+02 -.108E+01 -.107E+02 0.163E-02 0.922E-03 -.770E-03 -.204E+03 -.657E+03 0.165E+03 0.217E+03 0.664E+03 -.175E+03 -.131E+02 -.712E+01 0.980E+01 -.168E-02 -.440E-03 0.131E-02 ----------------------------------------------------------------------------------------------- -.781E+02 -.154E+01 -.292E+01 -.114E-12 0.909E-12 0.142E-12 0.781E+02 0.151E+01 0.290E+01 0.462E-03 0.508E-02 0.507E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49484 7.76167 0.68925 0.002080 -0.002207 -0.004734 6.49673 9.74994 4.81939 0.000099 0.001873 0.003239 0.74595 7.76359 2.09555 0.002101 -0.000783 -0.002716 0.74943 9.69472 3.44816 0.001931 0.001248 0.005033 6.53457 13.68583 4.70458 -0.005327 -0.002486 0.004078 0.79236 13.60027 3.34983 0.001052 0.001572 -0.000662 6.50978 11.59125 0.70440 0.000620 -0.004304 -0.002082 6.46651 5.79069 4.78949 -0.000328 0.001497 0.001894 0.75849 11.60030 2.09415 -0.003441 -0.003547 0.000775 0.71989 5.77557 3.40695 0.001973 -0.001982 -0.001626 2.69433 16.64725 5.62187 0.000975 0.002154 0.001181 6.49233 7.77923 6.11266 0.003093 0.004091 0.004037 6.50638 9.69381 10.17552 0.001003 0.001816 -0.002572 0.74606 7.77633 7.50873 0.000465 0.004836 -0.002413 0.75579 9.74709 8.79869 -0.000777 -0.000419 0.000122 6.50941 13.58511 10.28608 0.003156 0.002390 0.001976 0.74557 13.67931 8.91058 0.005059 0.003424 -0.003347 6.50940 11.74605 6.10498 0.000254 0.001823 -0.004101 6.46654 5.77214 10.21801 -0.001203 -0.003310 -0.000303 0.75395 11.74111 7.51319 0.002243 0.002542 -0.000016 0.71877 5.78960 8.83336 0.000661 0.004457 -0.003410 2.66083 7.76011 0.68917 0.001419 0.004117 0.000153 2.66811 9.74499 4.81660 -0.001200 -0.000186 0.000831 4.57809 7.75717 2.09222 -0.000863 0.001502 0.002922 4.58381 9.68819 3.44328 -0.000621 0.002763 -0.001061 2.73000 13.64475 4.69146 -0.007091 -0.007460 -0.002112 4.63743 13.57728 3.31978 0.003670 0.001695 0.002287 2.66515 11.58966 0.70564 -0.000659 0.002563 -0.001006 2.63729 5.78938 4.78935 -0.000524 0.001412 0.002311 4.59074 11.58264 2.07338 -0.001300 0.001762 0.005371 4.55208 5.76864 3.40267 -0.002923 0.000492 -0.001862 2.66375 7.77706 6.11394 -0.000266 0.004892 -0.000857 2.66641 9.69221 10.17631 -0.000788 -0.000164 0.001323 4.57841 7.77955 7.51274 -0.000425 0.001681 -0.001057 4.58693 9.74872 8.80776 -0.001676 -0.000461 0.000628 2.65575 13.58437 10.29237 -0.001788 0.004423 0.002501 4.57197 13.63857 8.94064 -0.003840 0.004017 -0.005850 2.67350 11.73195 6.11297 0.000274 -0.004192 0.003119 2.63361 5.77112 10.21836 -0.002268 -0.002875 0.000446 4.59278 11.73418 7.50894 -0.001607 -0.004743 -0.005382 4.54994 5.79147 8.83514 0.004960 0.002574 -0.005472 4.64080 16.65411 8.02780 -0.006046 -0.009292 0.000055 2.80782 15.02591 5.60271 -0.001322 -0.003505 0.003336 0.85391 14.92909 2.31279 -0.002979 -0.002299 0.001491 2.55195 4.49652 5.87183 0.002722 -0.000566 -0.000995 0.63566 4.46822 2.34178 -0.001545 -0.005423 -0.003618 2.75901 14.90282 0.49667 0.005869 0.003719 0.002568 0.81125 15.07521 8.01391 0.003950 -0.001780 0.007428 2.55055 4.46318 0.44568 0.001539 0.000030 0.000038 0.63649 4.49695 7.75029 0.001706 -0.000827 0.001441 6.42507 15.10207 5.56376 0.002569 -0.006073 -0.002120 4.70075 14.89746 2.27688 -0.003172 0.000910 0.001202 6.38410 4.49955 5.87396 0.000559 -0.003515 -0.001247 4.46847 4.45991 2.33930 -0.001475 -0.001147 -0.000995 6.60561 14.91442 0.48114 0.000930 0.004950 0.000689 4.52848 15.03371 8.05064 -0.000661 0.004872 0.007089 6.38454 4.46450 0.44584 -0.000844 0.001425 0.000821 4.46770 4.50064 7.75021 0.000517 -0.004090 -0.000025 0.08882 15.01630 1.65987 -0.000722 0.002055 -0.000101 7.14505 4.41690 6.52638 0.000775 -0.001432 -0.003040 1.39410 4.37967 1.68942 0.002320 0.002493 0.000299 1.99836 15.01884 1.14994 -0.000422 -0.005189 -0.003540 0.07637 15.72136 8.03882 -0.004598 0.003232 -0.002121 7.14176 4.38103 1.10070 0.002412 -0.000044 -0.003627 1.39753 4.41400 7.09844 0.000181 -0.000660 0.000861 7.18232 15.72032 5.60029 0.007306 0.005811 -0.000349 3.92407 15.00303 1.63950 -0.000968 0.001874 -0.000019 3.31214 4.41403 6.52478 0.003591 -0.000350 -0.001841 5.22589 4.37433 1.68507 0.002888 0.001610 0.003777 5.83830 15.01510 1.13413 -0.001263 0.000052 0.000088 3.30954 4.37601 1.09773 0.000901 -0.000095 -0.000589 5.22880 4.41809 7.09817 0.001945 -0.000498 0.002315 3.52964 18.36816 6.93811 -0.002905 -0.002368 -0.000713 3.62223 17.33171 6.86053 -0.003699 -0.005788 0.010614 6.20720 16.99214 7.81346 0.006886 0.006567 0.004800 3.09339 17.22231 4.18651 0.001110 0.002090 -0.006574 4.32849 17.24995 9.47614 -0.007137 -0.005388 -0.005073 1.12509 17.00414 5.75551 -0.009935 0.005110 -0.000608 3.22836 20.08916 7.23284 -0.014883 -0.006463 0.004422 4.44684 20.61280 6.32506 0.015726 -0.008508 -0.007723 ----------------------------------------------------------------------------------- total drift: -0.026783 -0.023279 -0.018708 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4320543785 eV energy without entropy= -444.4090956447 energy(sigma->0) = -444.42440147 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.723 0.924 0.061 1.708 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.705 0.925 0.162 1.792 6 0.709 0.927 0.150 1.787 7 0.725 0.941 0.060 1.725 8 0.706 0.916 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.628 0.954 0.485 2.067 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.926 0.057 1.708 15 0.723 0.925 0.061 1.709 16 0.709 0.930 0.151 1.790 17 0.705 0.925 0.162 1.792 18 0.725 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.725 0.920 0.056 1.701 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.061 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.917 0.164 1.785 27 0.709 0.931 0.152 1.792 28 0.725 0.942 0.060 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.942 0.060 1.727 31 0.706 0.917 0.148 1.772 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.717 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.709 0.930 0.152 1.791 37 0.704 0.918 0.164 1.787 38 0.724 0.921 0.056 1.701 39 0.706 0.918 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.954 0.485 2.066 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.245 2.940 0.010 4.195 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.939 0.010 4.194 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.933 0.009 4.189 56 1.235 2.977 0.005 4.217 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.154 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 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 0.145 0.004 0.000 0.149 74 0.959 2.261 0.008 3.227 75 1.472 3.754 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.557 0.004 5.065 80 1.506 3.540 0.004 5.050 -------------------------------------------------- tot 61.82 110.40 5.00 177.22 total amount of memory used by VASP MPI-rank0 810235. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9220. 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): 173.615 User time (sec): 171.676 System time (sec): 1.939 Elapsed time (sec): 173.771 Maximum memory used (kb): 1592048. Average memory used (kb): N/A Minor page faults: 167518 Major page faults: 0 Voluntary context switches: 2850