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 08:55:52 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 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 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.345 0.656 0.521- 76 1.58 43 1.64 78 1.65 74 1.71 80 2.15 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39 17 0.102 0.542 0.822- 48 1.54 16 2.37 36 2.38 20 2.39 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.39 21 0.095 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- 32 2.35 25 2.35 4 2.36 38 2.36 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 0.351 0.539 0.434- 43 1.66 6 2.36 27 2.36 38 2.37 27 0.606 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.38 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38 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 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38 37 0.600 0.541 0.821- 56 1.65 36 2.37 40 2.38 16 2.39 38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.599 0.661 0.742- 75 1.59 77 1.59 56 1.63 74 1.71 43 0.335 0.591 0.527- 11 1.64 26 1.66 44 0.113 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 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.113 0.599 0.771- 63 1.02 17 1.54 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.593 0.532- 66 0.98 5 1.65 52 0.617 0.590 0.209- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.594 0.596 0.742- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.071 0.628 0.714- 48 1.02 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.949 0.621 0.530- 51 0.98 67 0.514 0.595 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.447 0.744 0.645- 79 1.19 74 0.461 0.687 0.634- 11 1.71 42 1.71 75 0.796 0.678 0.722- 42 1.59 76 0.318 0.682 0.390- 11 1.58 77 0.548 0.681 0.876- 42 1.59 78 0.143 0.666 0.569- 11 1.65 79 0.432 0.790 0.664- 73 1.19 80 0.557 0.710 0.496- 11 2.15 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) 0.848920600 0.307562670 0.062719080 0.849491370 0.385263390 0.444369670 0.098807920 0.307361440 0.192622530 0.099134810 0.383378500 0.317780940 0.858076570 0.542110110 0.437658530 0.103071540 0.537471880 0.306031600 0.847602560 0.458773490 0.066210970 0.845285080 0.229667570 0.442128350 0.099184070 0.458473430 0.192278380 0.095131150 0.228931140 0.313884750 0.344947110 0.655625570 0.521141360 0.849337290 0.307996640 0.564809310 0.849329720 0.384191090 0.938918610 0.099073340 0.308902220 0.694239300 0.100113130 0.387338080 0.812799720 0.851856610 0.537278600 0.949954170 0.101906210 0.541783640 0.821673870 0.850937720 0.464263560 0.561129920 0.845272770 0.228909010 0.942576570 0.100468390 0.465694220 0.691207560 0.095399040 0.229980410 0.814999050 0.348905760 0.307572520 0.062838270 0.349695670 0.384689600 0.443719410 0.598990650 0.307698370 0.192559950 0.599941290 0.383800750 0.317785040 0.351402550 0.539187020 0.434346100 0.605923290 0.541018400 0.311834740 0.352445120 0.458562750 0.067891540 0.345063910 0.229367680 0.442031610 0.601249880 0.460543810 0.197844870 0.595205800 0.229232590 0.313955510 0.348593170 0.307624000 0.564675190 0.350491290 0.384276500 0.939398880 0.598880240 0.308302210 0.693388700 0.599850520 0.386326540 0.812140000 0.351865080 0.536924400 0.952089830 0.599578360 0.540526290 0.821009070 0.350639010 0.463121250 0.561655180 0.345351910 0.228924830 0.942721440 0.600841190 0.464555610 0.691101510 0.595257660 0.229665580 0.814843660 0.598998370 0.660737340 0.742268920 0.334661450 0.591000100 0.526876920 0.112652790 0.589656950 0.209935200 0.334258610 0.177934220 0.540726200 0.084044990 0.177215990 0.215991290 0.362543660 0.589339350 0.046576520 0.113278240 0.598529830 0.771262400 0.334241840 0.177387110 0.041067020 0.084445250 0.179299800 0.714253890 0.862593760 0.592907100 0.532242270 0.616664510 0.590362010 0.208530870 0.834091970 0.178349350 0.541133070 0.584417090 0.177569830 0.215891440 0.861991950 0.589918920 0.043989750 0.593751600 0.596379810 0.742425340 0.834326070 0.177380780 0.040950920 0.584202110 0.178828080 0.714553950 0.012622100 0.593951140 0.149997420 0.933290730 0.175072770 0.601330340 0.183015710 0.173682760 0.155836620 0.262595810 0.593829800 0.106754840 0.071444490 0.627737940 0.713781270 0.933246150 0.173845110 0.101178630 0.183869860 0.175614230 0.654350260 0.948997200 0.621329970 0.530345430 0.514335650 0.594730960 0.150538720 0.433277000 0.174614350 0.601018660 0.683366560 0.174003270 0.155711060 0.762902170 0.593864850 0.105322630 0.433264610 0.173888830 0.101206200 0.683513560 0.175379720 0.654471280 0.446601530 0.744216350 0.645277520 0.460516560 0.686714050 0.634368650 0.796012670 0.677674720 0.721506880 0.318118930 0.681629280 0.390436970 0.547732010 0.680516990 0.876457800 0.143268260 0.665636660 0.568821120 0.432405040 0.790355700 0.663555200 0.556962460 0.710470920 0.496343120 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) 0.84892060 0.30756267 0.06271908 0.84949137 0.38526339 0.44436967 0.09880792 0.30736144 0.19262253 0.09913481 0.38337850 0.31778094 0.85807657 0.54211011 0.43765853 0.10307154 0.53747188 0.30603160 0.84760256 0.45877349 0.06621097 0.84528508 0.22966757 0.44212835 0.09918407 0.45847343 0.19227838 0.09513115 0.22893114 0.31388475 0.34494711 0.65562557 0.52114136 0.84933729 0.30799664 0.56480931 0.84932972 0.38419109 0.93891861 0.09907334 0.30890222 0.69423930 0.10011313 0.38733808 0.81279972 0.85185661 0.53727860 0.94995417 0.10190621 0.54178364 0.82167387 0.85093772 0.46426356 0.56112992 0.84527277 0.22890901 0.94257657 0.10046839 0.46569422 0.69120756 0.09539904 0.22998041 0.81499905 0.34890576 0.30757252 0.06283827 0.34969567 0.38468960 0.44371941 0.59899065 0.30769837 0.19255995 0.59994129 0.38380075 0.31778504 0.35140255 0.53918702 0.43434610 0.60592329 0.54101840 0.31183474 0.35244512 0.45856275 0.06789154 0.34506391 0.22936768 0.44203161 0.60124988 0.46054381 0.19784487 0.59520580 0.22923259 0.31395551 0.34859317 0.30762400 0.56467519 0.35049129 0.38427650 0.93939888 0.59888024 0.30830221 0.69338870 0.59985052 0.38632654 0.81214000 0.35186508 0.53692440 0.95208983 0.59957836 0.54052629 0.82100907 0.35063901 0.46312125 0.56165518 0.34535191 0.22892483 0.94272144 0.60084119 0.46455561 0.69110151 0.59525766 0.22966558 0.81484366 0.59899837 0.66073734 0.74226892 0.33466145 0.59100010 0.52687692 0.11265279 0.58965695 0.20993520 0.33425861 0.17793422 0.54072620 0.08404499 0.17721599 0.21599129 0.36254366 0.58933935 0.04657652 0.11327824 0.59852983 0.77126240 0.33424184 0.17738711 0.04106702 0.08444525 0.17929980 0.71425389 0.86259376 0.59290710 0.53224227 0.61666451 0.59036201 0.20853087 0.83409197 0.17834935 0.54113307 0.58441709 0.17756983 0.21589144 0.86199195 0.58991892 0.04398975 0.59375160 0.59637981 0.74242534 0.83432607 0.17738078 0.04095092 0.58420211 0.17882808 0.71455395 0.01262210 0.59395114 0.14999742 0.93329073 0.17507277 0.60133034 0.18301571 0.17368276 0.15583662 0.26259581 0.59382980 0.10675484 0.07144449 0.62773794 0.71378127 0.93324615 0.17384511 0.10117863 0.18386986 0.17561423 0.65435026 0.94899720 0.62132997 0.53034543 0.51433565 0.59473096 0.15053872 0.43327700 0.17461435 0.60101866 0.68336656 0.17400327 0.15571106 0.76290217 0.59386485 0.10532263 0.43326461 0.17388883 0.10120620 0.68351356 0.17537972 0.65447128 0.44660153 0.74421635 0.64527752 0.46051656 0.68671405 0.63436865 0.79601267 0.67767472 0.72150688 0.31811893 0.68162928 0.39043697 0.54773201 0.68051699 0.87645780 0.14326826 0.66563666 0.56882112 0.43240504 0.79035570 0.66355520 0.55696246 0.71047092 0.49634312 position of ions in cartesian coordinates (Angst): 6.50536345 7.78939369 0.67970298 6.50973732 9.75725767 4.81574965 0.75717497 7.78429730 2.08750044 0.75967996 9.70952057 3.44387467 6.57552656 13.72958907 4.74301928 0.78984752 13.61212033 3.31654402 6.49526318 11.61898916 0.71754550 6.47750410 5.81660681 4.79145988 0.76005745 11.61138978 2.08377080 0.72899952 5.79795584 3.40165065 2.64336420 16.60450431 5.64774442 6.50855659 7.80038450 6.12098534 6.50849858 9.73010038 10.17530510 0.75920891 7.82331940 7.52365180 0.76717693 9.80980168 8.80852189 6.52786239 13.60722528 10.29490033 0.78091748 13.72132082 8.90469336 6.52082084 11.75803177 6.08111084 6.47740976 5.79739537 10.21494736 0.76989932 11.79426495 7.49079604 0.73105238 5.82452986 8.83235660 2.67369973 7.78964316 0.68099467 2.67975289 9.74272575 4.80870261 4.59012525 7.79283046 2.08682224 4.59741010 9.72021455 3.44391910 2.69283288 13.65555831 4.70712162 4.64325076 13.70194020 3.37943415 2.70082220 11.61365192 0.73575827 2.64425925 5.80901174 4.79041149 4.60743796 11.66382464 2.14409630 4.56112157 5.80559042 3.40241749 2.67130432 7.79094695 6.11953185 2.68584980 9.73226349 10.18050991 4.58927917 7.80812343 7.51443362 4.59671452 9.78418322 8.80137234 2.69637729 13.59825474 10.31804503 4.59462893 13.68947693 8.89748875 2.68698180 11.72910140 6.08680322 2.64646622 5.79779603 10.21651735 4.60430612 11.76542829 7.48964675 4.56151897 5.81655641 8.83067260 4.59018441 16.73396602 8.04416128 2.56454416 14.96778673 5.70990217 0.86326960 14.93376985 2.27512235 2.56145715 4.50639764 5.85999042 0.64404516 4.48820761 2.34075377 2.77820832 14.92572625 0.50476186 0.86806248 15.15848618 8.35837116 2.56132864 4.49254143 0.44505397 0.64711240 4.54098259 7.74055511 6.61014224 15.01608380 5.76804786 4.72556181 14.95162634 2.25990326 6.39173018 4.51691131 5.86439977 4.47844660 4.49716903 2.33967167 6.60553051 14.94040455 0.47672836 4.54997789 15.10403434 8.04585644 6.39352411 4.49238111 0.44379577 4.47679919 4.52903572 7.74380694 0.09672441 15.04252536 1.62556104 7.15190019 4.43392799 6.51677324 1.40246769 4.39872432 1.68884197 2.01229795 15.03945228 1.15692996 0.54748627 15.89821662 7.73543321 7.15155857 4.40283602 1.09649912 1.40901312 4.44764111 7.09136390 7.27226044 15.73592709 5.74749131 3.94140552 15.06227524 1.63142725 3.32024498 4.42231795 6.51339548 5.23670629 4.40684162 1.68748124 5.84619562 15.04033996 1.14140873 3.32015003 4.40394329 1.09679790 5.23783276 4.44170186 7.09267542 3.42235218 18.84817212 6.99304026 3.52898445 17.39185737 6.87481800 6.09992469 17.16292549 7.81915765 2.43777717 17.26307947 4.23126696 4.19732517 17.23490939 9.49840106 1.09787900 16.85804718 6.16446237 3.31356306 20.01670653 7.19112023 4.26805903 17.99352861 5.37899944 -------------------------------------------------------------------------------------------------------- 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 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2352 Maximum index for augmentation-charges 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) : 0.2104854E+04 (-0.1160149E+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 = 23392.30588396 -Hartree energ DENC = -37569.45353728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25732336 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00563313 eigenvalues EBANDS = -528.34850701 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2104.85414904 eV energy without entropy = 2104.84851591 energy(sigma->0) = 2104.85227133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2242298E+04 (-0.2152103E+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 = 23392.30588396 -Hartree energ DENC = -37569.45353728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25732336 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00641032 eigenvalues EBANDS = -2770.64772322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.44428998 eV energy without entropy = -137.45070030 energy(sigma->0) = -137.44642676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3247540E+03 (-0.3196296E+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 = 23392.30588396 -Hartree energ DENC = -37569.45353728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25732336 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02287194 eigenvalues EBANDS = -3095.37239748 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.19824650 eV energy without entropy = -462.17537456 energy(sigma->0) = -462.19062252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1306640E+02 (-0.1301799E+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 = 23392.30588396 -Hartree energ DENC = -37569.45353728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25732336 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02299544 eigenvalues EBANDS = -3108.43867054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.26464306 eV energy without entropy = -475.24164763 energy(sigma->0) = -475.25697792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4551383E+00 (-0.4548961E+00) number of electron 325.9999751 magnetization augmentation part 12.2615518 magnetization Broyden mixing: rms(total) = 0.43252E+01 rms(broyden)= 0.43220E+01 rms(prec ) = 0.45179E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -37569.45353728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25732336 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02297269 eigenvalues EBANDS = -3108.89383156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.71978133 eV energy without entropy = -475.69680864 energy(sigma->0) = -475.71212376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2840513E+02 (-0.1487595E+02) number of electron 325.9999806 magnetization augmentation part 9.2997958 magnetization Broyden mixing: rms(total) = 0.27811E+01 rms(broyden)= 0.27782E+01 rms(prec ) = 0.28381E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8812 0.8812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -37972.99466126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.91032844 PAW double counting = 19986.86300488 -19318.17422468 entropy T*S EENTRO = 0.00820207 eigenvalues EBANDS = -2697.11505636 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.31464875 eV energy without entropy = -447.32285082 energy(sigma->0) = -447.31738277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.2927338E+01 (-0.2690620E+01) number of electron 325.9999806 magnetization augmentation part 8.8312808 magnetization Broyden mixing: rms(total) = 0.13324E+01 rms(broyden)= 0.13319E+01 rms(prec ) = 0.13754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0733 1.0733 1.0733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38007.80302298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.21173276 PAW double counting = 26883.64947924 -26214.51990307 entropy T*S EENTRO = 0.01455474 eigenvalues EBANDS = -2663.12790923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38731037 eV energy without entropy = -444.40186511 energy(sigma->0) = -444.39216195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) :-0.9924501E+00 (-0.2507097E+01) number of electron 325.9999781 magnetization augmentation part 9.4549928 magnetization Broyden mixing: rms(total) = 0.11270E+01 rms(broyden)= 0.11222E+01 rms(prec ) = 0.12526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9835 1.5101 0.7201 0.7201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38016.75593318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.78446750 PAW double counting = 30642.77852264 -29973.20141475 entropy T*S EENTRO = -0.01503702 eigenvalues EBANDS = -2657.15812383 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37976048 eV energy without entropy = -445.36472346 energy(sigma->0) = -445.37474814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1102712E+01 (-0.5551405E+00) number of electron 325.9999810 magnetization augmentation part 9.0868086 magnetization Broyden mixing: rms(total) = 0.70454E+00 rms(broyden)= 0.69659E+00 rms(prec ) = 0.74196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9989 1.9578 0.7848 0.7848 0.4683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38039.08298680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.43573295 PAW double counting = 32596.66787749 -31927.38783216 entropy T*S EENTRO = 0.00381770 eigenvalues EBANDS = -2636.10141597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27704861 eV energy without entropy = -444.28086631 energy(sigma->0) = -444.27832118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.5811961E+00 (-0.1613150E+00) number of electron 325.9999804 magnetization augmentation part 9.1127088 magnetization Broyden mixing: rms(total) = 0.37760E+00 rms(broyden)= 0.37725E+00 rms(prec ) = 0.41924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0571 2.3331 0.9770 0.9770 0.4993 0.4993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38057.40184753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.22350764 PAW double counting = 34461.77082367 -33792.40331917 entropy T*S EENTRO = 0.00547644 eigenvalues EBANDS = -2619.07825174 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.69585253 eV energy without entropy = -443.70132896 energy(sigma->0) = -443.69767801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1184576E+00 (-0.3967645E-01) number of electron 325.9999803 magnetization augmentation part 9.1427375 magnetization Broyden mixing: rms(total) = 0.16963E+00 rms(broyden)= 0.16932E+00 rms(prec ) = 0.18487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1036 2.3507 1.4031 0.9193 0.9193 0.5144 0.5144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38071.25900394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51407752 PAW double counting = 35253.98529001 -34584.66459317 entropy T*S EENTRO = -0.02502560 eigenvalues EBANDS = -2606.31589793 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57739496 eV energy without entropy = -443.55236935 energy(sigma->0) = -443.56905309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2717121E-01 (-0.3901111E-01) number of electron 325.9999797 magnetization augmentation part 9.2458288 magnetization Broyden mixing: rms(total) = 0.18676E+00 rms(broyden)= 0.18428E+00 rms(prec ) = 0.21090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0848 2.2371 1.9016 0.9455 0.9455 0.5293 0.5293 0.5050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38071.70857681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63756597 PAW double counting = 35155.20085891 -34485.73909587 entropy T*S EENTRO = -0.05293137 eigenvalues EBANDS = -2606.13014516 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60456617 eV energy without entropy = -443.55163480 energy(sigma->0) = -443.58692238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1660767E-01 (-0.1092031E-01) number of electron 325.9999800 magnetization augmentation part 9.1775775 magnetization Broyden mixing: rms(total) = 0.45951E-01 rms(broyden)= 0.44363E-01 rms(prec ) = 0.49017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0920 2.3560 2.1721 0.9175 0.9175 0.5358 0.5358 0.7490 0.5521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38071.53071099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75570129 PAW double counting = 35118.85926378 -34449.39383679 entropy T*S EENTRO = -0.03042344 eigenvalues EBANDS = -2606.43571051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58795850 eV energy without entropy = -443.55753505 energy(sigma->0) = -443.57781735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.5485707E-02 (-0.1771023E-02) number of electron 325.9999799 magnetization augmentation part 9.1902006 magnetization Broyden mixing: rms(total) = 0.38179E-01 rms(broyden)= 0.38106E-01 rms(prec ) = 0.44065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 2.5528 2.4416 0.9357 0.9357 0.9004 0.9004 0.5269 0.5269 0.4801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38071.91244714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81949923 PAW double counting = 35094.48770645 -34424.99995221 entropy T*S EENTRO = -0.03824078 eigenvalues EBANDS = -2606.13776791 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.59344420 eV energy without entropy = -443.55520342 energy(sigma->0) = -443.58069727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) :-0.1586635E-02 (-0.7965535E-03) number of electron 325.9999800 magnetization augmentation part 9.1795872 magnetization Broyden mixing: rms(total) = 0.17406E-01 rms(broyden)= 0.16997E-01 rms(prec ) = 0.21154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.4895 2.4895 1.1733 0.9562 0.9562 0.7990 0.7990 0.5277 0.5277 0.4613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38071.35904976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86781985 PAW double counting = 35059.76904237 -34390.26537232 entropy T*S EENTRO = -0.03302468 eigenvalues EBANDS = -2606.76220445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.59503084 eV energy without entropy = -443.56200616 energy(sigma->0) = -443.58402261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1748469E-02 (-0.1363697E-03) number of electron 325.9999800 magnetization augmentation part 9.1802953 magnetization Broyden mixing: rms(total) = 0.13407E-01 rms(broyden)= 0.13396E-01 rms(prec ) = 0.16661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 2.6987 2.5697 1.2110 1.2110 1.0177 1.0177 0.7953 0.7953 0.5260 0.5260 0.4710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38071.18075776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88573242 PAW double counting = 35047.22168064 -34377.72309281 entropy T*S EENTRO = -0.03352759 eigenvalues EBANDS = -2606.95457236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.59677931 eV energy without entropy = -443.56325172 energy(sigma->0) = -443.58560344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.2923315E-02 (-0.2253794E-03) number of electron 325.9999800 magnetization augmentation part 9.1889897 magnetization Broyden mixing: rms(total) = 0.15032E-01 rms(broyden)= 0.14874E-01 rms(prec ) = 0.18010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1845 2.8367 2.2520 2.0794 0.5259 0.5259 0.9752 0.9752 0.9568 0.9568 0.8296 0.8296 0.4715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38070.44050890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89812171 PAW double counting = 35023.58914862 -34354.08542166 entropy T*S EENTRO = -0.03627653 eigenvalues EBANDS = -2607.71252402 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.59970262 eV energy without entropy = -443.56342609 energy(sigma->0) = -443.58761044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1535720E-02 (-0.7212468E-04) number of electron 325.9999800 magnetization augmentation part 9.1836186 magnetization Broyden mixing: rms(total) = 0.44660E-02 rms(broyden)= 0.42985E-02 rms(prec ) = 0.61785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2441 3.2127 2.3726 2.3726 1.0550 1.0550 0.5257 0.5257 1.0147 1.0147 0.9565 0.7983 0.7983 0.4723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38069.98492875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91111997 PAW double counting = 35032.30590395 -34362.80873247 entropy T*S EENTRO = -0.03417562 eigenvalues EBANDS = -2608.17818358 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60123834 eV energy without entropy = -443.56706272 energy(sigma->0) = -443.58984647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2602625E-02 (-0.8503711E-04) number of electron 325.9999800 magnetization augmentation part 9.1885812 magnetization Broyden mixing: rms(total) = 0.11802E-01 rms(broyden)= 0.11754E-01 rms(prec ) = 0.13782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 3.9889 2.4211 2.4211 1.2115 1.1745 1.1745 0.9930 0.9930 0.5257 0.5257 0.8324 0.8324 0.4725 0.7219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38069.20706753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90824855 PAW double counting = 35027.53701640 -34358.03999874 entropy T*S EENTRO = -0.03596855 eigenvalues EBANDS = -2608.95382927 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60384097 eV energy without entropy = -443.56787242 energy(sigma->0) = -443.59185145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1290488E-02 (-0.5909371E-04) number of electron 325.9999800 magnetization augmentation part 9.1852255 magnetization Broyden mixing: rms(total) = 0.24914E-02 rms(broyden)= 0.23016E-02 rms(prec ) = 0.26701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 4.3402 2.3793 2.3793 1.9311 1.0165 1.0165 1.0635 1.0635 0.5258 0.5258 0.8430 0.8430 0.7731 0.4728 0.5977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38068.56239321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90725024 PAW double counting = 35032.39226809 -34362.89646329 entropy T*S EENTRO = -0.03440303 eigenvalues EBANDS = -2609.59914843 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60513145 eV energy without entropy = -443.57072843 energy(sigma->0) = -443.59366378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5800514E-03 (-0.1893617E-04) number of electron 325.9999800 magnetization augmentation part 9.1832215 magnetization Broyden mixing: rms(total) = 0.65437E-02 rms(broyden)= 0.65064E-02 rms(prec ) = 0.74550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 5.3628 2.5050 2.3263 2.3263 1.1435 1.1435 1.0629 1.0629 0.5257 0.5257 0.8463 0.8463 0.4725 0.7588 0.7588 0.7477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38068.26813748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90810766 PAW double counting = 35039.28253137 -34369.78687499 entropy T*S EENTRO = -0.03368586 eigenvalues EBANDS = -2609.89541038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60571151 eV energy without entropy = -443.57202565 energy(sigma->0) = -443.59448289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2516989E-03 (-0.1193647E-04) number of electron 325.9999800 magnetization augmentation part 9.1837563 magnetization Broyden mixing: rms(total) = 0.30425E-02 rms(broyden)= 0.30380E-02 rms(prec ) = 0.34662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 6.5442 2.7168 2.2708 2.2708 1.0688 1.0688 1.0926 0.9017 0.9017 0.9745 0.9745 0.5257 0.5257 0.7903 0.7903 0.4726 0.6316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38068.06112878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90589180 PAW double counting = 35040.26649846 -34370.77015573 entropy T*S EENTRO = -0.03407002 eigenvalues EBANDS = -2610.10075710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60596320 eV energy without entropy = -443.57189319 energy(sigma->0) = -443.59460653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) :-0.1011517E-03 (-0.2314844E-05) number of electron 325.9999800 magnetization augmentation part 9.1842534 magnetization Broyden mixing: rms(total) = 0.15930E-02 rms(broyden)= 0.15869E-02 rms(prec ) = 0.18370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 6.9049 2.8320 2.3986 2.1845 1.1346 1.1346 1.0787 1.0787 0.5257 0.5257 0.9395 0.9395 0.9906 0.8927 0.8056 0.8056 0.4726 0.6596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38067.94528708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90390871 PAW double counting = 35039.83393386 -34370.33743688 entropy T*S EENTRO = -0.03424149 eigenvalues EBANDS = -2610.21469964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60606436 eV energy without entropy = -443.57182287 energy(sigma->0) = -443.59465053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1320 total energy-change (2. order) :-0.7893183E-04 (-0.2751565E-05) number of electron 325.9999800 magnetization augmentation part 9.1850439 magnetization Broyden mixing: rms(total) = 0.68812E-03 rms(broyden)= 0.65807E-03 rms(prec ) = 0.75859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 7.0455 3.0207 2.4521 1.7609 1.7609 0.9783 0.9783 1.1652 1.1652 1.0224 1.0224 0.5257 0.5257 0.8625 0.8625 0.4726 0.7690 0.7690 0.6600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38067.84760162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90179317 PAW double counting = 35039.12532411 -34369.62857690 entropy T*S EENTRO = -0.03449634 eigenvalues EBANDS = -2610.31034388 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60614329 eV energy without entropy = -443.57164695 energy(sigma->0) = -443.59464451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.5243349E-04 (-0.5245497E-06) number of electron 325.9999800 magnetization augmentation part 9.1849258 magnetization Broyden mixing: rms(total) = 0.39210E-03 rms(broyden)= 0.39168E-03 rms(prec ) = 0.44613E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 7.3530 3.0976 2.4891 2.2083 2.2083 1.0466 1.0466 1.0987 1.0987 1.0524 1.0524 0.5257 0.5257 0.8718 0.8718 0.4726 0.8636 0.7746 0.7746 0.6593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38067.77504549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90142120 PAW double counting = 35039.35498513 -34369.85839989 entropy T*S EENTRO = -0.03441827 eigenvalues EBANDS = -2610.38249657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60619572 eV energy without entropy = -443.57177745 energy(sigma->0) = -443.59472296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.3372518E-04 (-0.5210700E-06) number of electron 325.9999800 magnetization augmentation part 9.1850846 magnetization Broyden mixing: rms(total) = 0.56598E-03 rms(broyden)= 0.56330E-03 rms(prec ) = 0.63968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 7.4278 3.4529 2.5964 2.0727 2.0727 0.9925 0.9925 1.1449 1.1449 0.5257 0.5257 0.9834 0.9834 1.0213 1.0213 0.4726 0.8963 0.8963 0.7849 0.7849 0.6668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38067.71509080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90119979 PAW double counting = 35039.03280894 -34369.53617623 entropy T*S EENTRO = -0.03448672 eigenvalues EBANDS = -2610.44224259 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60622945 eV energy without entropy = -443.57174272 energy(sigma->0) = -443.59473387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1486671E-04 (-0.1955607E-06) number of electron 325.9999800 magnetization augmentation part 9.1848931 magnetization Broyden mixing: rms(total) = 0.24737E-03 rms(broyden)= 0.24315E-03 rms(prec ) = 0.27786E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 7.6355 3.6021 2.6835 2.2181 1.9687 1.9687 1.0280 1.0280 1.1440 1.1440 0.5257 0.5257 0.9590 0.9590 0.9785 0.9785 0.4726 0.8861 0.8861 0.8022 0.8022 0.6683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38067.67344955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90106989 PAW double counting = 35039.43616803 -34369.93963057 entropy T*S EENTRO = -0.03440927 eigenvalues EBANDS = -2610.48375101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60624431 eV energy without entropy = -443.57183504 energy(sigma->0) = -443.59477456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1139503E-04 (-0.2061610E-06) number of electron 325.9999800 magnetization augmentation part 9.1848748 magnetization Broyden mixing: rms(total) = 0.21681E-03 rms(broyden)= 0.21663E-03 rms(prec ) = 0.24183E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 7.6849 3.6576 2.8362 2.3929 1.7923 1.7923 1.0283 1.0283 1.2123 1.2123 1.0220 1.0220 0.9563 0.9563 0.5257 0.5257 0.4726 0.8283 0.8283 0.7971 0.6665 0.7218 0.7218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38067.63263852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90098686 PAW double counting = 35039.30151701 -34369.80517671 entropy T*S EENTRO = -0.03441883 eigenvalues EBANDS = -2610.52428367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60625571 eV energy without entropy = -443.57183687 energy(sigma->0) = -443.59478276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2591220E-05 (-0.6467714E-07) number of electron 325.9999800 magnetization augmentation part 9.1848748 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.30588396 -Hartree energ DENC = -38067.62072583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90089548 PAW double counting = 35039.01001425 -34369.51356706 entropy T*S EENTRO = -0.03442936 eigenvalues EBANDS = -2610.53620394 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60625830 eV energy without entropy = -443.57182894 energy(sigma->0) = -443.59478185 -------------------------------------------------------------------------------------------------------- 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 -89.6890 2 -89.7302 3 -89.6869 4 -89.7108 5 -89.9204 6 -89.8809 7 -89.5768 8 -90.0289 9 -89.5915 10 -90.0221 11 -91.1186 12 -89.6597 13 -89.7214 14 -89.6795 15 -89.7871 16 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50536 7.78939 0.67970 0.001850 0.001371 0.033583 6.50974 9.75726 4.81575 -0.002411 0.004277 0.003734 0.75717 7.78430 2.08750 0.002880 -0.002577 -0.029076 0.75968 9.70952 3.44387 -0.009531 0.010317 -0.005532 6.57553 13.72959 4.74302 0.038901 -0.234408 -0.246494 0.78985 13.61212 3.31654 -0.030761 -0.012942 0.072465 6.49526 11.61899 0.71755 -0.015101 0.050512 0.013450 6.47750 5.81661 4.79146 -0.000231 -0.000209 -0.025920 0.76006 11.61139 2.08377 0.012775 -0.003476 -0.021640 0.72900 5.79796 3.40165 0.000050 -0.005333 0.025701 2.64336 16.60450 5.64774 -1.737057 0.732937 0.360254 6.50856 7.80038 6.12099 0.001864 -0.000393 0.029812 6.50850 9.73010 10.17531 -0.006179 0.010819 0.003095 0.75921 7.82332 7.52365 0.002193 -0.000880 -0.027267 0.76718 9.80980 8.80852 0.002811 -0.003328 -0.005128 6.52786 13.60723 10.29490 -0.036795 -0.095684 -0.168214 0.78092 13.72132 8.90469 -0.229258 -2.685471 1.352212 6.52082 11.75803 6.08111 0.004064 -0.038531 0.023532 6.47741 5.79740 10.21495 0.005735 -0.005263 -0.021540 0.76990 11.79426 7.49080 -0.019755 -0.029854 -0.021740 0.73105 5.82453 8.83236 0.003527 -0.001127 0.014981 2.67370 7.78964 0.68099 0.005908 0.002077 0.032891 2.67975 9.74273 4.80870 0.003009 0.014997 -0.022229 4.59013 7.79283 2.08682 0.001468 0.011261 -0.031709 4.59741 9.72021 3.44392 0.002552 0.017237 0.009198 2.69283 13.65556 4.70712 0.010275 -0.316921 -0.375956 4.64325 13.70194 3.37943 0.074565 -0.251776 -0.019741 2.70082 11.61365 0.73576 0.017124 0.048238 0.014930 2.64426 5.80901 4.79041 0.004418 -0.003752 -0.036044 4.60744 11.66382 2.14410 -0.020342 -0.057715 -0.001123 4.56112 5.80559 3.40242 0.003850 -0.003587 0.031279 2.67130 7.79095 6.11953 0.001933 0.011893 0.041673 2.68585 9.73226 10.18051 -0.001338 0.010253 0.006727 4.58928 7.80812 7.51443 0.006127 -0.003678 -0.031439 4.59671 9.78418 8.80137 -0.007811 0.005659 0.021327 2.69638 13.59825 10.31805 -0.060549 -0.089271 -0.174065 4.59463 13.68948 8.89749 0.005771 -0.145994 0.317580 2.68698 11.72910 6.08680 0.012062 -0.021080 0.071121 2.64647 5.79780 10.21652 0.003005 -0.006136 -0.019442 4.60431 11.76543 7.48965 0.003517 0.030416 -0.033861 4.56152 5.81656 8.83067 0.002993 -0.006660 0.021302 4.59018 16.73397 8.04416 0.629113 -0.433915 0.516871 2.56454 14.96779 5.70990 0.956718 0.560707 -0.258350 0.86327 14.93377 2.27512 0.015983 0.023870 0.052346 2.56146 4.50640 5.85999 0.001620 0.007072 0.002701 0.64405 4.48821 2.34075 -0.001807 -0.000236 -0.004525 2.77821 14.92573 0.50476 0.061625 0.043023 0.019848 0.86806 15.15849 8.35837 -0.137922 4.422162 -2.292505 2.56133 4.49254 0.44505 -0.002046 -0.003177 0.004089 0.64711 4.54098 7.74056 -0.002211 0.000035 -0.006956 6.61014 15.01608 5.76805 -0.149685 0.202432 0.230812 4.72556 14.95163 2.25990 -0.066975 0.150592 0.187727 6.39173 4.51691 5.86440 -0.000078 0.001829 0.001162 4.47845 4.49717 2.33967 -0.000963 0.003597 -0.003063 6.60553 14.94040 0.47673 0.037240 0.038077 0.007984 4.54998 15.10403 8.04586 -0.147980 0.082505 -0.133662 6.39352 4.49238 0.44380 -0.002372 0.000101 0.003646 4.47680 4.52904 7.74381 -0.000965 -0.002208 -0.006004 0.09672 15.04253 1.62556 -0.016489 -0.024635 -0.012248 7.15190 4.43393 6.51677 0.002603 0.000436 -0.000630 1.40247 4.39872 1.68884 0.003025 0.000089 -0.000342 2.01230 15.03945 1.15693 -0.012806 -0.021006 -0.024495 0.54749 15.89822 7.73543 0.524171 -1.516998 1.078901 7.15156 4.40284 1.09650 0.001995 -0.001331 -0.002899 1.40901 4.44764 7.09136 0.000706 -0.001361 0.001716 7.27226 15.73593 5.74749 0.041251 0.036708 -0.207128 3.94141 15.06228 1.63143 -0.045577 -0.034752 -0.047218 3.32024 4.42232 6.51340 0.005268 -0.000449 -0.001223 5.23671 4.40684 1.68748 0.001770 0.000541 0.000650 5.84620 15.04034 1.14141 0.009463 -0.006466 -0.036756 3.32015 4.40394 1.09680 -0.000073 0.000973 -0.000868 5.23783 4.44170 7.09268 0.003285 -0.003260 -0.000193 3.42235 18.84817 6.99304 -0.681983 3.407758 0.852226 3.52898 17.39186 6.87482 -0.048094 0.208846 0.514348 6.09992 17.16293 7.81916 0.251770 0.202496 -0.176865 2.43778 17.26308 4.23127 -0.256763 -0.640423 -1.144157 4.19733 17.23491 9.49840 -0.193156 0.120456 0.030838 1.09788 16.85805 6.16446 -0.550269 0.068311 0.427542 3.31356 20.01671 7.19112 0.375119 -3.574147 -0.554899 4.26806 17.99353 5.37900 1.337380 -0.254470 -0.201107 ----------------------------------------------------------------------------------- total drift: 0.065602 0.025845 0.079613 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.6062582995 eV energy without entropy= -443.5718289392 energy(sigma->0) = -443.59478185 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.928 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.703 0.926 0.169 1.798 6 0.708 0.930 0.151 1.789 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.624 0.935 0.476 2.035 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 0.723 0.919 0.060 1.702 16 0.713 0.920 0.150 1.783 17 0.706 0.956 0.230 1.892 18 0.726 0.920 0.056 1.702 19 0.706 0.918 0.149 1.773 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.149 1.770 22 0.724 0.926 0.057 1.706 23 0.723 0.929 0.061 1.713 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.923 0.163 1.793 27 0.709 0.920 0.151 1.780 28 0.725 0.939 0.059 1.724 29 0.706 0.915 0.148 1.770 30 0.726 0.931 0.058 1.715 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.712 0.921 0.151 1.784 37 0.705 0.907 0.163 1.775 38 0.724 0.924 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.149 1.770 42 0.630 0.967 0.498 2.095 43 1.243 2.958 0.006 4.207 44 1.247 2.937 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 2.937 0.009 4.193 48 1.229 2.999 0.007 4.236 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.241 2.953 0.009 4.204 52 1.246 2.940 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.236 2.973 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.129 0.005 0.000 0.135 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.101 0.003 0.000 0.104 74 1.017 2.059 0.010 3.086 75 1.473 3.756 0.006 5.235 76 1.477 3.756 0.006 5.239 77 1.475 3.748 0.006 5.229 78 1.470 3.762 0.004 5.236 79 1.475 3.676 0.003 5.154 80 1.501 3.608 0.004 5.112 -------------------------------------------------- tot 61.78 110.44 5.08 177.29 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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): 814.503 User time (sec): 812.495 System time (sec): 2.008 Elapsed time (sec): 814.574 Maximum memory used (kb): 1588388. Average memory used (kb): N/A Minor page faults: 170839 Major page faults: 0 Voluntary context switches: 9286