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 10:40:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.343 0.658 0.526- 78 1.61 76 1.62 43 1.66 74 1.68 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.850 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.38 17 0.098 0.539 0.825- 48 1.71 16 2.34 36 2.36 20 2.37 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.099 0.465 0.692- 17 2.37 15 2.37 18 2.38 38 2.38 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 23 2.36 2 2.36 26 0.354 0.539 0.433- 43 1.66 6 2.36 27 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.600 0.459 0.195- 25 2.34 27 2.36 7 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36 37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38 38 0.350 0.463 0.563- 23 2.37 40 2.38 26 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.600 0.660 0.740- 77 1.60 75 1.62 56 1.65 74 1.67 43 0.353 0.592 0.521- 26 1.66 11 1.66 44 0.112 0.589 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.117 0.599 0.752- 63 0.95 17 1.71 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.851 0.595 0.524- 66 0.98 5 1.66 52 0.615 0.589 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.593 0.595 0.743- 37 1.64 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.037 0.625 0.728- 48 0.95 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.944 0.621 0.524- 51 0.98 67 0.513 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.454 0.729 0.641- 74 1.09 74 0.463 0.686 0.637- 73 1.09 42 1.67 11 1.68 75 0.803 0.674 0.721- 42 1.62 76 0.362 0.680 0.387- 11 1.62 77 0.556 0.681 0.876- 42 1.60 78 0.139 0.668 0.552- 11 1.61 79 0.430 0.791 0.663- 80 0.569 0.762 0.534- 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) 0.848290680 0.307046030 0.062998450 0.848700460 0.385125860 0.444621160 0.098166450 0.306974780 0.193070650 0.098502650 0.383119790 0.317891610 0.855860850 0.541179810 0.435838010 0.103265930 0.537263900 0.307254520 0.848449460 0.458293370 0.065517780 0.844674470 0.229194510 0.442155070 0.099088290 0.458271100 0.192844200 0.094611570 0.228514630 0.313980250 0.343046760 0.657969170 0.525849750 0.848418690 0.307617740 0.564368520 0.849140010 0.383558220 0.939008280 0.098351780 0.308051150 0.693769400 0.099413540 0.386167790 0.812268230 0.850190750 0.536820980 0.950003080 0.098392430 0.539053930 0.825021890 0.850180250 0.464016660 0.561955150 0.844670860 0.228441190 0.942800080 0.099391540 0.464595540 0.692321860 0.094717930 0.229346500 0.814893630 0.348144880 0.307028970 0.063070810 0.348997460 0.384724830 0.444122330 0.598270640 0.307050320 0.192927440 0.599110370 0.383223380 0.317690150 0.353545350 0.539026400 0.433467850 0.605741650 0.538504130 0.308943280 0.350364080 0.458176070 0.066486200 0.344680730 0.229002550 0.442077390 0.600268840 0.459027860 0.194977620 0.594682700 0.228564790 0.313868170 0.348167570 0.307372440 0.564338870 0.349361830 0.383575390 0.939320410 0.598292850 0.307787800 0.693464300 0.599245930 0.385686600 0.812293750 0.349457200 0.536631630 0.951293320 0.598130760 0.539867640 0.822519340 0.349842300 0.463158790 0.562672110 0.344617380 0.228430620 0.942886980 0.600129650 0.464016080 0.692175320 0.594616190 0.229201650 0.814895770 0.599805280 0.660003320 0.740432330 0.352771360 0.592447880 0.521421330 0.112030630 0.589487380 0.211598860 0.333737580 0.177783520 0.541219170 0.083554260 0.176875130 0.216020070 0.361431800 0.588828550 0.046205800 0.117473090 0.598759300 0.751943380 0.333627840 0.176884950 0.041096860 0.083830500 0.178519130 0.714656920 0.851053190 0.594612570 0.524171510 0.614902400 0.589464000 0.209735290 0.833667990 0.178065700 0.541526480 0.583834900 0.176929520 0.215879650 0.862104490 0.589365280 0.044102220 0.592956570 0.594894760 0.742708490 0.833804910 0.176909160 0.041046050 0.583682440 0.178328800 0.714816850 0.012166290 0.593501640 0.151457590 0.932886080 0.174745400 0.601713820 0.182524920 0.173322750 0.155875310 0.261801410 0.593487670 0.106424380 0.037348870 0.625269470 0.728356240 0.932672690 0.173430620 0.101325190 0.183182660 0.174986620 0.654666590 0.944223350 0.621263120 0.523573650 0.513264220 0.593703240 0.150860360 0.432816570 0.174444780 0.601476940 0.682725570 0.173401640 0.155639770 0.762476130 0.593471730 0.104907020 0.432629610 0.173367430 0.101231780 0.682982340 0.174930050 0.654725270 0.454195070 0.729456490 0.640994410 0.463440820 0.686419760 0.637213290 0.803496720 0.674334050 0.721492720 0.362460500 0.680462620 0.386626240 0.555991820 0.680654000 0.876108040 0.138844780 0.668176950 0.551905960 0.429713580 0.791173860 0.663316920 0.568735760 0.761590900 0.533855610 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) 0.84829068 0.30704603 0.06299845 0.84870046 0.38512586 0.44462116 0.09816645 0.30697478 0.19307065 0.09850265 0.38311979 0.31789161 0.85586085 0.54117981 0.43583801 0.10326593 0.53726390 0.30725452 0.84844946 0.45829337 0.06551778 0.84467447 0.22919451 0.44215507 0.09908829 0.45827110 0.19284420 0.09461157 0.22851463 0.31398025 0.34304676 0.65796917 0.52584975 0.84841869 0.30761774 0.56436852 0.84914001 0.38355822 0.93900828 0.09835178 0.30805115 0.69376940 0.09941354 0.38616779 0.81226823 0.85019075 0.53682098 0.95000308 0.09839243 0.53905393 0.82502189 0.85018025 0.46401666 0.56195515 0.84467086 0.22844119 0.94280008 0.09939154 0.46459554 0.69232186 0.09471793 0.22934650 0.81489363 0.34814488 0.30702897 0.06307081 0.34899746 0.38472483 0.44412233 0.59827064 0.30705032 0.19292744 0.59911037 0.38322338 0.31769015 0.35354535 0.53902640 0.43346785 0.60574165 0.53850413 0.30894328 0.35036408 0.45817607 0.06648620 0.34468073 0.22900255 0.44207739 0.60026884 0.45902786 0.19497762 0.59468270 0.22856479 0.31386817 0.34816757 0.30737244 0.56433887 0.34936183 0.38357539 0.93932041 0.59829285 0.30778780 0.69346430 0.59924593 0.38568660 0.81229375 0.34945720 0.53663163 0.95129332 0.59813076 0.53986764 0.82251934 0.34984230 0.46315879 0.56267211 0.34461738 0.22843062 0.94288698 0.60012965 0.46401608 0.69217532 0.59461619 0.22920165 0.81489577 0.59980528 0.66000332 0.74043233 0.35277136 0.59244788 0.52142133 0.11203063 0.58948738 0.21159886 0.33373758 0.17778352 0.54121917 0.08355426 0.17687513 0.21602007 0.36143180 0.58882855 0.04620580 0.11747309 0.59875930 0.75194338 0.33362784 0.17688495 0.04109686 0.08383050 0.17851913 0.71465692 0.85105319 0.59461257 0.52417151 0.61490240 0.58946400 0.20973529 0.83366799 0.17806570 0.54152648 0.58383490 0.17692952 0.21587965 0.86210449 0.58936528 0.04410222 0.59295657 0.59489476 0.74270849 0.83380491 0.17690916 0.04104605 0.58368244 0.17832880 0.71481685 0.01216629 0.59350164 0.15145759 0.93288608 0.17474540 0.60171382 0.18252492 0.17332275 0.15587531 0.26180141 0.59348767 0.10642438 0.03734887 0.62526947 0.72835624 0.93267269 0.17343062 0.10132519 0.18318266 0.17498662 0.65466659 0.94422335 0.62126312 0.52357365 0.51326422 0.59370324 0.15086036 0.43281657 0.17444478 0.60147694 0.68272557 0.17340164 0.15563977 0.76247613 0.59347173 0.10490702 0.43262961 0.17336743 0.10123178 0.68298234 0.17493005 0.65472527 0.45419507 0.72945649 0.64099441 0.46344082 0.68641976 0.63721329 0.80349672 0.67433405 0.72149272 0.36246050 0.68046262 0.38662624 0.55599182 0.68065400 0.87610804 0.13884478 0.66817695 0.55190596 0.42971358 0.79117386 0.66331692 0.56873576 0.76159090 0.53385561 position of ions in cartesian coordinates (Angst): 6.50053631 7.77630916 0.68273058 6.50367650 9.75377456 4.81847511 0.75225932 7.77450467 2.09235683 0.75483566 9.70296843 3.44507403 6.55854728 13.70602810 4.72328983 0.79133715 13.60685298 3.32979712 6.50175306 11.60682955 0.71003322 6.47282493 5.80462600 4.79174945 0.75932348 11.60626553 2.08990273 0.72501792 5.78740722 3.40268560 2.62880163 16.66385879 5.69877046 6.50151726 7.79078841 6.11620839 6.50704481 9.71407219 10.17627687 0.75367953 7.80176504 7.51855937 0.76181590 9.78016268 8.80276200 6.51509674 13.59563550 10.29543038 0.75399103 13.65218764 8.94097673 6.51501627 11.75177873 6.09005407 6.47279727 5.78554727 10.21736959 0.76164731 11.76643957 7.50287200 0.72583297 5.80847533 8.83121414 2.66786903 7.77587710 0.68351477 2.67440244 9.74361799 4.81306916 4.58460774 7.77641781 2.09080483 4.59104268 9.70559197 3.44289075 2.70925337 13.65149041 4.69760379 4.64185884 13.63826330 3.34809865 2.68487498 11.60385878 0.72052824 2.64132290 5.79976438 4.79090762 4.59992015 11.62543139 2.11302316 4.55711300 5.78867758 3.40147096 2.66804291 7.78457589 6.11588706 2.67719464 9.71450704 10.17965951 4.58477794 7.79509538 7.51525292 4.59208149 9.76797597 8.80303857 2.67792547 13.59083999 10.30941305 4.58353583 13.67279582 8.91385594 2.68087653 11.73005215 6.09782395 2.64083744 5.78527957 10.21831135 4.59885352 11.75176405 7.50128391 4.55660333 5.80480683 8.83123733 4.59636784 16.71537608 8.02425767 2.70332221 15.00445350 5.65077852 0.85850192 14.92947528 2.29315186 2.55746445 4.50258098 5.86533286 0.64028465 4.47957492 2.34106566 2.76968803 14.91278962 0.50074427 0.90020804 15.16429778 8.14900591 2.55662350 4.47982362 0.44537736 0.64240150 4.52121119 7.74492285 6.52170570 15.05927687 5.68058294 4.71205858 14.92888316 2.27295587 6.38848117 4.50972753 5.86866326 4.47398522 4.48095241 2.33954390 6.60639292 14.92638295 0.47794722 4.54388549 15.06642367 8.04892501 6.38953041 4.48043677 0.44482672 4.47281691 4.51639085 7.74665606 0.09323150 15.03114123 1.64138528 7.14879932 4.42563695 6.52092911 1.39870671 4.38960663 1.68926126 2.00621038 15.03078743 1.15334868 0.28620813 15.83569965 7.89338595 7.14716409 4.39233857 1.09808743 1.40374704 4.43174614 7.09479205 7.23567795 15.73423403 5.67410377 3.93319504 15.03624700 1.63491295 3.31671666 4.41802339 6.51836198 5.23179432 4.39160461 1.68670865 5.84293083 15.03038373 1.13690465 3.31528396 4.39073821 1.09707512 5.23376197 4.43031343 7.09542798 3.48054224 18.47436096 6.94662308 3.55139335 17.38440413 6.90564610 6.15727572 17.07831902 7.81900419 2.77757106 17.23353241 4.18996909 4.26062092 17.23837933 9.49461062 1.06398143 16.92238307 5.98114838 3.29293813 20.03742741 7.18853792 4.35827900 19.28820345 5.78553205 -------------------------------------------------------------------------------------------------------- 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 810243. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9228. 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 2367 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 : 1696 total energy-change (2. order) : 0.2095553E+04 (-0.1159838E+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 = 22341.73979542 -Hartree energ DENC = -36528.12899829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57616056 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01094607 eigenvalues EBANDS = -527.73268756 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.55256909 eV energy without entropy = 2095.54162302 energy(sigma->0) = 2095.54892040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2232786E+04 (-0.2143611E+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 = 22341.73979542 -Hartree energ DENC = -36528.12899829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57616056 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01364877 eigenvalues EBANDS = -2760.52131080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.23335145 eV energy without entropy = -137.24700022 energy(sigma->0) = -137.23790104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3271111E+03 (-0.3229313E+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 = 22341.73979542 -Hartree energ DENC = -36528.12899829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57616056 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03226659 eigenvalues EBANDS = -3087.58645774 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.34441375 eV energy without entropy = -464.31214716 energy(sigma->0) = -464.33365822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1298788E+02 (-0.1293391E+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 = 22341.73979542 -Hartree energ DENC = -36528.12899829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57616056 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03128474 eigenvalues EBANDS = -3100.57532066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.33229482 eV energy without entropy = -477.30101007 energy(sigma->0) = -477.32186657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4828773E+00 (-0.4826385E+00) number of electron 325.9999666 magnetization augmentation part 12.3222802 magnetization Broyden mixing: rms(total) = 0.43051E+01 rms(broyden)= 0.43020E+01 rms(prec ) = 0.45073E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -36528.12899829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57616056 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03136185 eigenvalues EBANDS = -3101.05812089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.81517216 eV energy without entropy = -477.78381031 energy(sigma->0) = -477.80471821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2756689E+02 (-0.1473951E+02) number of electron 325.9999713 magnetization augmentation part 7.8930150 magnetization Broyden mixing: rms(total) = 0.40663E+01 rms(broyden)= 0.40641E+01 rms(prec ) = 0.44607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5423 0.5423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -36917.06719418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.64109124 PAW double counting = 19909.27240087 -19240.74243297 entropy T*S EENTRO = 0.02287255 eigenvalues EBANDS = -2704.99669233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.24828519 eV energy without entropy = -450.27115774 energy(sigma->0) = -450.25590937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.3939096E+01 (-0.1342577E+02) number of electron 325.9999697 magnetization augmentation part 9.5996827 magnetization Broyden mixing: rms(total) = 0.21679E+01 rms(broyden)= 0.21649E+01 rms(prec ) = 0.23041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7607 1.1553 0.3662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -36952.46437212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.16087466 PAW double counting = 23516.30036661 -22845.83060647 entropy T*S EENTRO = -0.02014673 eigenvalues EBANDS = -2673.95516719 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.18738161 eV energy without entropy = -454.16723488 energy(sigma->0) = -454.18066603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.6563228E+01 (-0.9466637E+00) number of electron 325.9999698 magnetization augmentation part 9.6617373 magnetization Broyden mixing: rms(total) = 0.13582E+01 rms(broyden)= 0.13581E+01 rms(prec ) = 0.14921E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1256 0.4109 0.9504 2.0155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -36999.99518302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.96054271 PAW double counting = 28975.05423943 -28305.50264157 entropy T*S EENTRO = -0.01482294 eigenvalues EBANDS = -2623.74795818 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.62415393 eV energy without entropy = -447.60933099 energy(sigma->0) = -447.61921295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.1599724E+01 (-0.1970055E+01) number of electron 325.9999726 magnetization augmentation part 8.8021866 magnetization Broyden mixing: rms(total) = 0.12330E+01 rms(broyden)= 0.12245E+01 rms(prec ) = 0.12913E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 1.9927 0.9664 0.3947 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37026.90006357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43976847 PAW double counting = 34866.21619808 -34197.97713231 entropy T*S EENTRO = 0.02752349 eigenvalues EBANDS = -2600.45239395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02443017 eV energy without entropy = -446.05195366 energy(sigma->0) = -446.03360466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.7955088E+00 (-0.3927736E+00) number of electron 325.9999724 magnetization augmentation part 8.7861113 magnetization Broyden mixing: rms(total) = 0.11332E+01 rms(broyden)= 0.11326E+01 rms(prec ) = 0.11931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8382 1.9425 0.9650 0.4083 0.4377 0.4377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37027.98187170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.41987917 PAW double counting = 34943.55940927 -34275.05004602 entropy T*S EENTRO = 0.02285403 eigenvalues EBANDS = -2598.82081571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22892133 eV energy without entropy = -445.25177536 energy(sigma->0) = -445.23653934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.6104997E+00 (-0.6881527E-01) number of electron 325.9999724 magnetization augmentation part 8.8324234 magnetization Broyden mixing: rms(total) = 0.10116E+01 rms(broyden)= 0.10110E+01 rms(prec ) = 0.10711E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8506 1.7695 0.9380 0.8519 0.8519 0.4158 0.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37027.01888427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.22854750 PAW double counting = 34626.08507298 -33957.31902744 entropy T*S EENTRO = 0.00729827 eigenvalues EBANDS = -2599.22309834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61842167 eV energy without entropy = -444.62571994 energy(sigma->0) = -444.62085443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.6515723E+00 (-0.6502859E+00) number of electron 325.9999699 magnetization augmentation part 9.6024245 magnetization Broyden mixing: rms(total) = 0.89449E+00 rms(broyden)= 0.88209E+00 rms(prec ) = 0.10129E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 2.0522 1.0499 1.0499 0.6968 0.6968 0.4061 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37029.28215679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.51463605 PAW double counting = 33681.45526480 -33012.10241090 entropy T*S EENTRO = 0.00630790 eigenvalues EBANDS = -2596.18016009 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96684941 eV energy without entropy = -443.97315731 energy(sigma->0) = -443.96895204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.9807901E-01 (-0.4460478E+00) number of electron 325.9999722 magnetization augmentation part 8.8984775 magnetization Broyden mixing: rms(total) = 0.67511E+00 rms(broyden)= 0.66433E+00 rms(prec ) = 0.72041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 2.2397 1.5371 1.0414 0.7418 0.5409 0.5409 0.4038 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37027.55842854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72782462 PAW double counting = 34443.38329100 -33774.04589508 entropy T*S EENTRO = 0.02287440 eigenvalues EBANDS = -2599.02010644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86877040 eV energy without entropy = -443.89164480 energy(sigma->0) = -443.87639520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.3030746E+00 (-0.2510077E+00) number of electron 325.9999706 magnetization augmentation part 9.2956250 magnetization Broyden mixing: rms(total) = 0.38173E+00 rms(broyden)= 0.37626E+00 rms(prec ) = 0.41649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8584 2.2533 1.5408 0.9575 0.7961 0.5626 0.5626 0.4362 0.3621 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37030.55196644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77976710 PAW double counting = 34302.35196575 -33632.80207057 entropy T*S EENTRO = -0.05662213 eigenvalues EBANDS = -2595.90843919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.56569584 eV energy without entropy = -443.50907371 energy(sigma->0) = -443.54682180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.1309034E-01 (-0.1774825E-01) number of electron 325.9999711 magnetization augmentation part 9.1856959 magnetization Broyden mixing: rms(total) = 0.14250E+00 rms(broyden)= 0.14150E+00 rms(prec ) = 0.14942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9282 2.2686 1.4844 1.4844 0.6996 0.6996 0.7578 0.7578 0.3957 0.4781 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37028.74238928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79237391 PAW double counting = 34369.48192793 -33699.92786222 entropy T*S EENTRO = -0.03944143 eigenvalues EBANDS = -2597.73888405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.55260551 eV energy without entropy = -443.51316408 energy(sigma->0) = -443.53945836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5182908E-01 (-0.1769049E-01) number of electron 325.9999706 magnetization augmentation part 9.3288379 magnetization Broyden mixing: rms(total) = 0.39514E+00 rms(broyden)= 0.39404E+00 rms(prec ) = 0.43804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9804 2.3874 1.6130 1.6130 0.9596 0.9596 0.9581 0.6115 0.6115 0.4331 0.3818 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37030.51893346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.81821534 PAW double counting = 34477.17996989 -33807.63433131 entropy T*S EENTRO = -0.05866395 eigenvalues EBANDS = -2596.01236072 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60443458 eV energy without entropy = -443.54577063 energy(sigma->0) = -443.58487993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) : 0.6680481E-01 (-0.3334956E-01) number of electron 325.9999715 magnetization augmentation part 9.1333364 magnetization Broyden mixing: rms(total) = 0.89200E-01 rms(broyden)= 0.79323E-01 rms(prec ) = 0.85021E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9731 2.5247 1.6803 1.3644 1.3644 0.8919 0.8919 0.6297 0.6297 0.6718 0.2552 0.4088 0.3644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37029.86881241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96723075 PAW double counting = 34621.76248102 -33952.23936335 entropy T*S EENTRO = -0.02051228 eigenvalues EBANDS = -2596.76032315 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.53762977 eV energy without entropy = -443.51711750 energy(sigma->0) = -443.53079235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3173306E-01 (-0.1660156E-02) number of electron 325.9999713 magnetization augmentation part 9.1353886 magnetization Broyden mixing: rms(total) = 0.52826E-01 rms(broyden)= 0.52467E-01 rms(prec ) = 0.60064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9244 2.5306 1.5045 1.5045 1.3872 0.9112 0.9112 0.6271 0.6271 0.7047 0.4081 0.3531 0.2555 0.2930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37029.85383308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99111388 PAW double counting = 34633.23427630 -33963.69969093 entropy T*S EENTRO = -0.03002303 eigenvalues EBANDS = -2596.83287560 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.56936283 eV energy without entropy = -443.53933980 energy(sigma->0) = -443.55935516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.7560275E-03 (-0.3414145E-03) number of electron 325.9999714 magnetization augmentation part 9.1316529 magnetization Broyden mixing: rms(total) = 0.62622E-01 rms(broyden)= 0.62500E-01 rms(prec ) = 0.68665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 2.6099 1.7889 1.7889 1.0253 1.0253 0.8060 0.8060 0.7834 0.6010 0.6010 0.4642 0.2552 0.3927 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37030.44404714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01132939 PAW double counting = 34655.92850309 -33986.40771748 entropy T*S EENTRO = -0.02359097 eigenvalues EBANDS = -2596.25626538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57011886 eV energy without entropy = -443.54652789 energy(sigma->0) = -443.56225520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1643411E-03 (-0.1357468E-03) number of electron 325.9999714 magnetization augmentation part 9.1327108 magnetization Broyden mixing: rms(total) = 0.53672E-01 rms(broyden)= 0.53665E-01 rms(prec ) = 0.58811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0136 2.5927 2.5927 1.2191 1.2191 1.3093 1.3093 0.6169 0.6169 0.8109 0.8109 0.7031 0.2552 0.4282 0.3837 0.3357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.14228023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05012462 PAW double counting = 34683.58590999 -34014.07100520 entropy T*S EENTRO = -0.02546441 eigenvalues EBANDS = -2595.58923761 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57028320 eV energy without entropy = -443.54481880 energy(sigma->0) = -443.56179507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.3561404E-02 (-0.2700415E-03) number of electron 325.9999712 magnetization augmentation part 9.1699688 magnetization Broyden mixing: rms(total) = 0.42774E-01 rms(broyden)= 0.41589E-01 rms(prec ) = 0.45646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0145 2.6670 2.5188 1.3279 1.3279 1.3671 1.3671 0.8209 0.8209 0.6185 0.6185 0.6672 0.6672 0.2552 0.4505 0.3907 0.3474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.42487755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04392928 PAW double counting = 34673.30276988 -34003.78059916 entropy T*S EENTRO = -0.04221483 eigenvalues EBANDS = -2595.29452186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57384461 eV energy without entropy = -443.53162977 energy(sigma->0) = -443.55977300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2029975E-02 (-0.9020899E-04) number of electron 325.9999713 magnetization augmentation part 9.1535087 magnetization Broyden mixing: rms(total) = 0.80584E-02 rms(broyden)= 0.73321E-02 rms(prec ) = 0.83153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0482 3.0161 2.5118 1.8570 1.4557 1.4557 0.8836 0.8836 0.6171 0.6171 0.8102 0.8102 0.8556 0.6122 0.2552 0.4423 0.3896 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.37007702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05099612 PAW double counting = 34676.52085207 -34007.00279343 entropy T*S EENTRO = -0.03376159 eigenvalues EBANDS = -2595.36276038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57587458 eV energy without entropy = -443.54211299 energy(sigma->0) = -443.56462072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2357490E-02 (-0.4068663E-04) number of electron 325.9999713 magnetization augmentation part 9.1509460 magnetization Broyden mixing: rms(total) = 0.12162E-01 rms(broyden)= 0.12080E-01 rms(prec ) = 0.13013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0901 3.4279 2.6372 2.1623 1.4001 1.4001 1.0144 1.0144 0.6178 0.6178 0.8021 0.8021 0.7687 0.7687 0.7557 0.2552 0.4412 0.3893 0.3465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.48464997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06013906 PAW double counting = 34679.98588064 -34010.47397497 entropy T*S EENTRO = -0.03231098 eigenvalues EBANDS = -2595.25498549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57823207 eV energy without entropy = -443.54592109 energy(sigma->0) = -443.56746174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1175673E-02 (-0.2822915E-04) number of electron 325.9999713 magnetization augmentation part 9.1556449 magnetization Broyden mixing: rms(total) = 0.51116E-02 rms(broyden)= 0.49957E-02 rms(prec ) = 0.56434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1249 3.7003 2.8049 2.2299 1.4209 1.4209 1.1911 1.1911 0.8831 0.8831 0.6176 0.6176 0.8337 0.8337 0.6566 0.6566 0.2552 0.4420 0.3894 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.57122555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05995807 PAW double counting = 34674.30746864 -34004.79656657 entropy T*S EENTRO = -0.03407556 eigenvalues EBANDS = -2595.16663641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57940774 eV energy without entropy = -443.54533219 energy(sigma->0) = -443.56804923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.8309707E-03 (-0.1231271E-04) number of electron 325.9999713 magnetization augmentation part 9.1587073 magnetization Broyden mixing: rms(total) = 0.89094E-02 rms(broyden)= 0.88352E-02 rms(prec ) = 0.98001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 5.1491 2.5831 2.5831 1.6722 1.5089 1.5089 0.9444 0.9444 0.6176 0.6176 0.9773 0.9773 0.8173 0.8173 0.6653 0.6653 0.2552 0.4420 0.3894 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.53834806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05618090 PAW double counting = 34668.67209059 -33999.15951473 entropy T*S EENTRO = -0.03579666 eigenvalues EBANDS = -2595.19652038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58023871 eV energy without entropy = -443.54444205 energy(sigma->0) = -443.56830649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.4073006E-03 (-0.1256605E-04) number of electron 325.9999713 magnetization augmentation part 9.1555167 magnetization Broyden mixing: rms(total) = 0.18623E-02 rms(broyden)= 0.17335E-02 rms(prec ) = 0.18674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 5.0432 2.5654 2.5654 1.5841 1.5841 1.6247 0.9409 0.9409 0.6176 0.6176 0.8237 0.8237 0.8825 0.8825 0.8323 0.6565 0.6565 0.2552 0.4420 0.3894 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.48305838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05617571 PAW double counting = 34670.41931629 -34000.90615370 entropy T*S EENTRO = -0.03447644 eigenvalues EBANDS = -2595.25411912 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58064602 eV energy without entropy = -443.54616958 energy(sigma->0) = -443.56915387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.9550211E-04 (-0.1472473E-05) number of electron 325.9999713 magnetization augmentation part 9.1555420 magnetization Broyden mixing: rms(total) = 0.13844E-02 rms(broyden)= 0.13768E-02 rms(prec ) = 0.14856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2468 5.3604 2.7116 2.7116 1.6527 1.6527 1.6416 1.1306 1.1306 0.9473 0.9473 0.6176 0.6176 0.8536 0.8536 0.9094 0.9094 0.6745 0.6745 0.2552 0.4420 0.3894 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.49722871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05641159 PAW double counting = 34671.48851534 -34001.97535486 entropy T*S EENTRO = -0.03450889 eigenvalues EBANDS = -2595.24024562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58074152 eV energy without entropy = -443.54623263 energy(sigma->0) = -443.56923855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1296 total energy-change (2. order) :-0.1140284E-03 (-0.1725575E-05) number of electron 325.9999713 magnetization augmentation part 9.1562252 magnetization Broyden mixing: rms(total) = 0.26269E-02 rms(broyden)= 0.26210E-02 rms(prec ) = 0.28670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 6.1374 2.7401 2.7401 1.8323 1.8323 1.4299 1.4299 1.0575 1.0575 0.9219 0.9219 1.0492 0.6176 0.6176 0.8282 0.8282 0.8067 0.6717 0.6717 0.2552 0.4420 0.3894 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.49954774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05641556 PAW double counting = 34672.23189060 -34002.71834197 entropy T*S EENTRO = -0.03485720 eigenvalues EBANDS = -2595.23808442 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58085555 eV energy without entropy = -443.54599835 energy(sigma->0) = -443.56923648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.5019013E-04 (-0.8020542E-06) number of electron 325.9999713 magnetization augmentation part 9.1549028 magnetization Broyden mixing: rms(total) = 0.11603E-02 rms(broyden)= 0.11042E-02 rms(prec ) = 0.11791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 6.5746 3.0710 2.5253 1.7561 1.7561 1.7623 1.7623 1.0434 1.0434 0.9306 0.9306 0.6176 0.6176 0.9628 0.9628 0.8441 0.8441 0.8760 0.6700 0.6700 0.2552 0.4420 0.3894 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.47728081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05604477 PAW double counting = 34673.24753935 -34003.73447409 entropy T*S EENTRO = -0.03416965 eigenvalues EBANDS = -2595.26023496 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58090574 eV energy without entropy = -443.54673609 energy(sigma->0) = -443.56951585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3329897E-04 (-0.3676850E-06) number of electron 325.9999713 magnetization augmentation part 9.1554716 magnetization Broyden mixing: rms(total) = 0.66487E-03 rms(broyden)= 0.65304E-03 rms(prec ) = 0.70930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 6.9469 2.9245 2.5062 1.9971 1.9971 1.4368 1.4368 1.4459 1.4459 0.9292 0.9292 0.6176 0.6176 0.9155 0.9155 0.9151 0.9151 0.8678 0.8678 0.6698 0.6698 0.2552 0.4420 0.3894 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.46500567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05511319 PAW double counting = 34672.49116671 -34002.97783300 entropy T*S EENTRO = -0.03449538 eigenvalues EBANDS = -2595.27155452 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58093904 eV energy without entropy = -443.54644366 energy(sigma->0) = -443.56944058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1450722E-04 (-0.2274574E-06) number of electron 325.9999713 magnetization augmentation part 9.1550666 magnetization Broyden mixing: rms(total) = 0.51658E-03 rms(broyden)= 0.50783E-03 rms(prec ) = 0.56608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 7.0451 2.8979 2.3606 2.3606 2.2764 1.5368 1.5368 1.5001 1.1681 1.1681 0.9277 0.9277 0.6176 0.6176 0.9285 0.9285 0.8248 0.8248 0.8952 0.8707 0.6701 0.6701 0.2552 0.4420 0.3894 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.46283247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05521090 PAW double counting = 34672.53728030 -34003.02390533 entropy T*S EENTRO = -0.03431267 eigenvalues EBANDS = -2595.27406390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58095354 eV energy without entropy = -443.54664088 energy(sigma->0) = -443.56951599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1251476E-04 (-0.1097752E-06) number of electron 325.9999713 magnetization augmentation part 9.1550377 magnetization Broyden mixing: rms(total) = 0.55641E-03 rms(broyden)= 0.55580E-03 rms(prec ) = 0.61161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 7.2748 3.0412 2.5473 2.5473 1.4914 1.4914 1.5843 1.5843 1.2507 1.2507 0.9310 0.9310 0.6176 0.6176 1.1116 0.9390 0.9390 0.8343 0.8343 0.8613 0.8613 0.6708 0.6708 0.2552 0.4420 0.3894 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.46501495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05524696 PAW double counting = 34672.63488401 -34003.12148985 entropy T*S EENTRO = -0.03429967 eigenvalues EBANDS = -2595.27196218 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58096606 eV energy without entropy = -443.54666639 energy(sigma->0) = -443.56953283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6891587E-05 (-0.7388182E-07) number of electron 325.9999713 magnetization augmentation part 9.1550377 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22341.73979542 -Hartree energ DENC = -37031.46652361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05500792 PAW double counting = 34672.53162362 -34003.01813778 entropy T*S EENTRO = -0.03446818 eigenvalues EBANDS = -2595.27014455 atomic energy EATOM = 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0.107E+02 -.169E+02 -.432E+02 0.215E-03 -.633E-02 0.943E-03 0.206E+03 -.737E+03 0.394E+02 -.245E+03 0.748E+03 -.310E+02 0.394E+02 -.113E+02 -.851E+01 -.737E-03 -.653E-02 0.557E-03 0.114E+03 -.813E+03 -.154E+03 -.117E+03 0.823E+03 0.158E+03 0.346E+01 -.105E+02 -.434E+01 -.565E-02 0.224E-02 0.854E-02 -.176E+03 -.766E+03 0.240E+03 0.181E+03 0.768E+03 -.247E+03 -.525E+01 -.452E-01 0.620E+01 0.474E-02 -.607E-02 -.564E-02 ----------------------------------------------------------------------------------------------- -.843E+02 0.961E+01 0.183E+02 0.568E-13 -.171E-11 0.171E-12 0.843E+02 -.955E+01 -.183E+02 -.358E-02 -.644E-01 0.845E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50054 7.77631 0.68273 0.000643 0.000250 -0.003296 6.50368 9.75377 4.81848 0.002993 -0.007816 0.002728 0.75226 7.77450 2.09236 0.000009 -0.002288 0.004068 0.75484 9.70297 3.44507 -0.003480 -0.002288 0.000405 6.55855 13.70603 4.72329 -0.002327 0.205479 0.173224 0.79134 13.60685 3.32980 0.005963 0.004658 -0.034732 6.50175 11.60683 0.71003 -0.002881 -0.019963 0.020162 6.47282 5.80463 4.79175 0.004069 0.008141 -0.003940 0.75932 11.60627 2.08990 0.003108 -0.006331 -0.000215 0.72502 5.78741 3.40269 0.001889 0.004095 0.003919 2.62880 16.66386 5.69877 -0.121365 0.020815 -0.395132 6.50152 7.79079 6.11621 0.005678 -0.000958 -0.000253 6.50704 9.71407 10.17628 -0.003145 0.002773 -0.000141 0.75368 7.80177 7.51856 0.005519 -0.009427 0.001701 0.76182 9.78016 8.80276 -0.003356 -0.035043 0.007852 6.51510 13.59564 10.29543 -0.177277 0.019136 0.029331 0.75399 13.65219 8.94098 0.089914 1.926527 -0.906860 6.51502 11.75178 6.09005 -0.015198 -0.003886 0.008531 6.47280 5.78555 10.21737 0.003595 0.003758 -0.009983 0.76165 11.76644 7.50287 -0.018980 -0.102366 -0.052928 0.72583 5.80848 8.83121 0.003606 0.003087 0.004387 2.66787 7.77588 0.68351 -0.000017 -0.001842 -0.003299 2.67440 9.74362 4.81307 -0.010503 -0.003093 0.003295 4.58461 7.77642 2.09080 -0.000695 -0.003941 0.004698 4.59104 9.70559 3.44289 -0.000271 -0.004239 0.009072 2.70925 13.65149 4.69760 0.030822 0.387296 0.217558 4.64186 13.63826 3.34810 0.006119 -0.016813 -0.084559 2.68487 11.60386 0.72053 0.002428 -0.009661 0.015661 2.64132 5.79976 4.79091 0.001617 0.006084 -0.006595 4.59992 11.62543 2.11302 0.008172 -0.042707 -0.030823 4.55711 5.78868 3.40147 0.003687 0.007395 0.007308 2.66804 7.78458 6.11589 0.004640 -0.002467 -0.002610 2.67719 9.71451 10.17966 0.002053 0.007759 0.003850 4.58478 7.79510 7.51525 0.004053 -0.001953 0.005702 4.59208 9.76798 8.80304 -0.001152 0.000922 -0.005395 2.67793 13.59084 10.30941 0.045921 0.038513 -0.029820 4.58354 13.67280 8.91386 -0.027022 0.141924 -0.026183 2.68088 11.73005 6.09782 0.004366 0.028076 0.016138 2.64084 5.78528 10.21831 0.004081 0.003800 -0.009175 4.59885 11.75176 7.50128 -0.002067 0.017037 0.011314 4.55660 5.80481 8.83124 0.003704 0.002622 0.005198 4.59637 16.71538 8.02426 0.237332 -0.094190 0.222849 2.70332 15.00445 5.65078 0.326378 0.335927 -0.193907 0.85850 14.92948 2.29315 -0.015177 -0.013339 0.006099 2.55746 4.50258 5.86533 -0.000063 -0.003469 0.005742 0.64028 4.47957 2.34107 -0.002813 -0.006917 -0.008921 2.76969 14.91279 0.50074 -0.007103 -0.039327 0.016049 0.90021 15.16430 8.14901 1.408363 -2.687731 1.148934 2.55662 4.47982 0.44538 -0.003378 -0.004460 0.005265 0.64240 4.52121 7.74492 -0.003355 -0.006462 -0.006280 6.52171 15.05928 5.68058 0.005786 -0.126559 -0.129971 4.71206 14.92888 2.27296 -0.049518 -0.016043 0.062322 6.38848 4.50973 5.86866 -0.000941 -0.004190 0.006295 4.47399 4.48095 2.33954 -0.002701 -0.001861 -0.006007 6.60639 14.92638 0.47795 0.010852 -0.021159 0.027162 4.54389 15.06642 8.04893 -0.007452 0.059877 -0.027475 6.38953 4.48044 0.44483 -0.003083 -0.003719 0.006574 4.47282 4.51639 7.74666 -0.002459 -0.008776 -0.006902 0.09323 15.03114 1.64139 0.001232 0.003971 -0.000202 7.14880 4.42564 6.52093 0.003453 -0.006649 -0.000484 1.39871 4.38961 1.68926 0.003553 -0.006148 -0.001228 2.00621 15.03079 1.15335 0.014098 0.013632 -0.019800 0.28621 15.83570 7.89339 -1.372443 0.887684 -0.169571 7.14716 4.39234 1.09809 0.004811 -0.007523 -0.000492 1.40375 4.43175 7.09479 0.004495 -0.008458 -0.002271 7.23568 15.73423 5.67410 -0.035882 -0.028989 -0.068459 3.93320 15.03625 1.63491 0.022772 0.004485 0.034281 3.31672 4.41802 6.51836 0.005670 -0.006212 -0.000391 5.23179 4.39160 1.68671 0.003232 -0.005334 0.001233 5.84293 15.03038 1.13690 0.011406 0.021173 -0.026590 3.31528 4.39074 1.09708 0.004001 -0.006015 0.001642 5.23376 4.43031 7.09543 0.004634 -0.009098 -0.001216 3.48054 18.47436 6.94662 0.001041 -0.857557 0.030794 3.55139 17.38440 6.90565 -0.492750 -0.787762 0.083079 6.15728 17.07832 7.81900 -0.154447 -0.054793 0.001466 2.77757 17.23353 4.18997 0.224324 -0.409239 0.702917 4.26062 17.23838 9.49461 0.066551 -0.014337 0.131434 1.06398 16.92238 5.98115 -0.598818 0.127158 -0.034045 3.29294 20.03743 7.18854 0.474286 -0.305079 -0.622628 4.35828 19.28820 5.78553 0.055205 1.534423 -0.117461 ----------------------------------------------------------------------------------- total drift: -0.014454 -0.008181 0.019483 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.5809729487 eV energy without entropy= -443.5465047669 energy(sigma->0) = -443.56948355 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.706 2 0.724 0.926 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.704 0.921 0.163 1.789 6 0.710 0.928 0.152 1.790 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.149 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.149 1.772 11 0.626 0.933 0.460 2.019 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.707 15 0.724 0.922 0.060 1.706 16 0.711 0.927 0.154 1.792 17 0.704 0.894 0.145 1.743 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.773 20 0.726 0.920 0.056 1.702 21 0.706 0.915 0.149 1.770 22 0.725 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.062 1.718 26 0.704 0.915 0.166 1.785 27 0.710 0.923 0.152 1.785 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.937 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.711 0.924 0.153 1.789 37 0.703 0.913 0.171 1.787 38 0.725 0.921 0.056 1.702 39 0.706 0.917 0.149 1.773 40 0.725 0.918 0.055 1.699 41 0.706 0.915 0.149 1.771 42 0.628 0.952 0.481 2.061 43 1.237 2.958 0.005 4.200 44 1.247 2.935 0.009 4.192 45 1.247 2.932 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.192 48 1.237 2.950 0.009 4.196 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.940 0.010 4.193 52 1.247 2.936 0.009 4.191 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.235 2.971 0.005 4.211 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 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 0.156 0.007 0.001 0.163 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 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 0.127 0.004 0.000 0.131 74 0.966 2.247 0.008 3.221 75 1.472 3.752 0.005 5.229 76 1.475 3.739 0.005 5.219 77 1.474 3.752 0.006 5.231 78 1.471 3.763 0.005 5.239 79 1.498 3.567 0.001 5.066 80 1.500 3.569 0.001 5.070 -------------------------------------------------- tot 61.81 110.31 4.97 177.09 total amount of memory used by VASP MPI-rank0 810243. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9228. 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): 865.022 User time (sec): 862.706 System time (sec): 2.316 Elapsed time (sec): 865.299 Maximum memory used (kb): 1593656. Average memory used (kb): N/A Minor page faults: 184909 Major page faults: 0 Voluntary context switches: 10782