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 19:24:16 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 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 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 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.346 0.657 0.521- 76 1.59 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.099 0.541 0.822- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.363 0.593 0.518- 11 1.63 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.596 0.742- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.177 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.015 0.621 0.741- 48 0.98 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.725 0.640- 74 1.04 74 0.468 0.684 0.634- 73 1.04 11 1.69 42 1.69 75 0.807 0.672 0.721- 42 1.61 76 0.391 0.680 0.388- 11 1.59 77 0.562 0.681 0.875- 42 1.60 78 0.141 0.671 0.537- 11 1.62 79 0.424 0.793 0.666- 80 1.63 80 0.579 0.796 0.564- 79 1.63 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) 0.847877390 0.306674320 0.063442610 0.848065980 0.385060830 0.444795320 0.097724930 0.306705400 0.193209760 0.097976360 0.382973980 0.318079540 0.853458150 0.540658550 0.434929990 0.103148270 0.537172860 0.308807140 0.849582610 0.458139970 0.064750850 0.844296870 0.228862620 0.441977910 0.099098060 0.458239180 0.193151490 0.094333590 0.228210440 0.314223380 0.345680510 0.657105330 0.521080530 0.847781380 0.307325370 0.564255700 0.849080400 0.383077190 0.939017290 0.097929230 0.307425150 0.693090110 0.098958450 0.385346610 0.812074460 0.849886970 0.536901500 0.948708240 0.098706200 0.540663260 0.822476920 0.849746020 0.463897550 0.563181850 0.844249890 0.228115720 0.942721590 0.098675110 0.464127210 0.693227050 0.094274250 0.228873470 0.814971770 0.347685530 0.306623630 0.063494090 0.348290410 0.384964920 0.444533910 0.597758530 0.306576290 0.193015500 0.598395490 0.382833670 0.317753480 0.355480340 0.538862010 0.432825520 0.605462310 0.536888540 0.307186300 0.348654330 0.457876550 0.065641280 0.344457050 0.228793970 0.441942160 0.599832130 0.457982030 0.192278670 0.594386240 0.228110760 0.314045030 0.348003910 0.307270900 0.564203370 0.348482900 0.383031400 0.939263060 0.597888010 0.307418900 0.693304070 0.598742160 0.385211780 0.812619860 0.347300230 0.536513750 0.950173780 0.596859790 0.538738910 0.824844140 0.349025540 0.463423070 0.563923670 0.344118430 0.228066020 0.942812090 0.599515550 0.463566600 0.692630140 0.594191030 0.228869150 0.815089650 0.603877080 0.657872200 0.741123930 0.362894540 0.593089290 0.518103500 0.111417720 0.589567580 0.213019590 0.333505100 0.177649730 0.541566750 0.083301090 0.176554350 0.216017750 0.360958640 0.588603050 0.046118800 0.112394710 0.596266630 0.742385710 0.333252020 0.176436690 0.041078410 0.083492470 0.177861070 0.714959090 0.842897980 0.595718090 0.517545700 0.613592450 0.588883320 0.210672310 0.833430040 0.177775380 0.541755020 0.583448330 0.176421520 0.215933070 0.861836580 0.589250240 0.044342630 0.591892090 0.593793640 0.742863040 0.833481240 0.176508930 0.041045940 0.583428670 0.177880130 0.715032070 0.011645610 0.593036010 0.152708380 0.932728870 0.174517330 0.601926480 0.182298330 0.173102840 0.155831080 0.261354840 0.593170120 0.106111620 0.015044110 0.621462610 0.740531450 0.932400250 0.173167640 0.101349310 0.182835310 0.174536460 0.654862430 0.939760190 0.620887040 0.518029690 0.512400730 0.592853180 0.151588300 0.432726470 0.174379410 0.601777880 0.682387380 0.173027060 0.155681420 0.761881950 0.593247100 0.104724430 0.432271350 0.173030020 0.101267130 0.682781670 0.174605700 0.654918900 0.457911630 0.724947630 0.640213640 0.468345230 0.683910950 0.634296820 0.807244230 0.672196010 0.721491510 0.390681380 0.680268140 0.387986780 0.562244720 0.681104760 0.874808000 0.140522610 0.670551150 0.536557050 0.423525020 0.793499130 0.666189580 0.578889530 0.795622810 0.564082890 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) 0.84787739 0.30667432 0.06344261 0.84806598 0.38506083 0.44479532 0.09772493 0.30670540 0.19320976 0.09797636 0.38297398 0.31807954 0.85345815 0.54065855 0.43492999 0.10314827 0.53717286 0.30880714 0.84958261 0.45813997 0.06475085 0.84429687 0.22886262 0.44197791 0.09909806 0.45823918 0.19315149 0.09433359 0.22821044 0.31422338 0.34568051 0.65710533 0.52108053 0.84778138 0.30732537 0.56425570 0.84908040 0.38307719 0.93901729 0.09792923 0.30742515 0.69309011 0.09895845 0.38534661 0.81207446 0.84988697 0.53690150 0.94870824 0.09870620 0.54066326 0.82247692 0.84974602 0.46389755 0.56318185 0.84424989 0.22811572 0.94272159 0.09867511 0.46412721 0.69322705 0.09427425 0.22887347 0.81497177 0.34768553 0.30662363 0.06349409 0.34829041 0.38496492 0.44453391 0.59775853 0.30657629 0.19301550 0.59839549 0.38283367 0.31775348 0.35548034 0.53886201 0.43282552 0.60546231 0.53688854 0.30718630 0.34865433 0.45787655 0.06564128 0.34445705 0.22879397 0.44194216 0.59983213 0.45798203 0.19227867 0.59438624 0.22811076 0.31404503 0.34800391 0.30727090 0.56420337 0.34848290 0.38303140 0.93926306 0.59788801 0.30741890 0.69330407 0.59874216 0.38521178 0.81261986 0.34730023 0.53651375 0.95017378 0.59685979 0.53873891 0.82484414 0.34902554 0.46342307 0.56392367 0.34411843 0.22806602 0.94281209 0.59951555 0.46356660 0.69263014 0.59419103 0.22886915 0.81508965 0.60387708 0.65787220 0.74112393 0.36289454 0.59308929 0.51810350 0.11141772 0.58956758 0.21301959 0.33350510 0.17764973 0.54156675 0.08330109 0.17655435 0.21601775 0.36095864 0.58860305 0.04611880 0.11239471 0.59626663 0.74238571 0.33325202 0.17643669 0.04107841 0.08349247 0.17786107 0.71495909 0.84289798 0.59571809 0.51754570 0.61359245 0.58888332 0.21067231 0.83343004 0.17777538 0.54175502 0.58344833 0.17642152 0.21593307 0.86183658 0.58925024 0.04434263 0.59189209 0.59379364 0.74286304 0.83348124 0.17650893 0.04104594 0.58342867 0.17788013 0.71503207 0.01164561 0.59303601 0.15270838 0.93272887 0.17451733 0.60192648 0.18229833 0.17310284 0.15583108 0.26135484 0.59317012 0.10611162 0.01504411 0.62146261 0.74053145 0.93240025 0.17316764 0.10134931 0.18283531 0.17453646 0.65486243 0.93976019 0.62088704 0.51802969 0.51240073 0.59285318 0.15158830 0.43272647 0.17437941 0.60177788 0.68238738 0.17302706 0.15568142 0.76188195 0.59324710 0.10472443 0.43227135 0.17303002 0.10126713 0.68278167 0.17460570 0.65491890 0.45791163 0.72494763 0.64021364 0.46834523 0.68391095 0.63429682 0.80724423 0.67219601 0.72149151 0.39068138 0.68026814 0.38798678 0.56224472 0.68110476 0.87480800 0.14052261 0.67055115 0.53655705 0.42352502 0.79349913 0.66618958 0.57888953 0.79562281 0.56408289 position of ions in cartesian coordinates (Angst): 6.49736923 7.76689516 0.68754406 6.49881441 9.75212759 4.82036253 0.74887591 7.76768230 2.09386440 0.75080264 9.69927561 3.44711068 6.54013515 13.69282657 4.71344938 0.79043551 13.60454729 3.34662327 6.51043650 11.60294451 0.70172180 6.46993134 5.79622049 4.78982952 0.75939834 11.60545712 2.09323292 0.72288773 5.77970325 3.40532047 2.64898432 16.64198101 5.64708518 6.49663349 7.78338379 6.11498573 6.50658801 9.70188953 10.17637452 0.75044148 7.78591083 7.51119773 0.75832850 9.75936531 8.80066206 6.51276884 13.59767477 10.28139786 0.75639548 13.69294586 8.91339623 6.51168873 11.74876213 6.10334814 6.46957133 5.77730435 10.21651898 0.75615724 11.75457855 7.51268178 0.72243301 5.79649528 8.83206096 2.66434898 7.76561138 0.68810196 2.66898424 9.74969856 4.81752956 4.58068339 7.76441244 2.09175916 4.58556448 9.69572209 3.44357708 2.72408139 13.64732704 4.69064269 4.63971823 13.59734654 3.32905780 2.67177300 11.59627308 0.71137162 2.63960882 5.79448184 4.78944209 4.59657360 11.59894449 2.08377394 4.55484120 5.77717873 3.40338764 2.66678876 7.78200427 6.11441861 2.67045931 9.70072984 10.17903799 4.58167561 7.78575255 7.51351647 4.58822105 9.75595058 8.80657270 2.66139639 13.58785454 10.29728030 4.57379626 13.64420938 8.93905040 2.67461762 11.73674536 6.11138743 2.63701394 5.77604564 10.21749975 4.59414761 11.74038042 7.50621291 4.55334528 5.79638587 8.83333846 4.62757045 16.66140291 8.03175272 2.78089715 15.02069798 5.61482234 0.85380513 14.93150644 2.30854868 2.55568293 4.49919259 5.86909968 0.63834458 4.47145078 2.34104052 2.76606215 14.90707856 0.49980143 0.86129190 15.10116792 8.04542696 2.55374355 4.46847090 0.44517741 0.63981115 4.50454503 7.74819755 6.45921151 15.08727549 5.60877731 4.70202030 14.91417674 2.28311060 6.38665774 4.50237483 5.87114001 4.47102290 4.46808670 2.34012282 6.60433990 14.92346943 0.48055261 4.53572827 15.03853649 8.05059991 6.38705009 4.47030046 0.44482552 4.47087224 4.50502775 7.74898845 0.08924147 15.01934860 1.65494042 7.14759460 4.41986080 6.52323376 1.39697033 4.38403715 1.68878193 2.00278827 15.02274509 1.14995921 0.11528452 15.73928635 8.02533186 7.14507636 4.38567828 1.09834882 1.40108526 4.42034529 7.09691442 7.20147631 15.72470935 5.61402244 3.92657803 15.01471821 1.64280182 3.31602621 4.41636781 6.52162335 5.22920273 4.38211793 1.68716003 5.83837757 15.02469470 1.13492588 3.31253858 4.38219289 1.09745822 5.23222422 4.42209888 7.09752640 3.50902261 18.36016867 6.93816167 3.58897633 17.32086550 6.87403956 6.18599326 17.02417059 7.81899108 2.99383048 17.22860697 4.20471361 4.30853751 17.24979537 9.48052175 1.07683881 16.98251254 5.81480826 3.24551458 20.09631767 7.21966969 4.43608836 20.15010241 6.11311294 -------------------------------------------------------------------------------------------------------- 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 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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 2351 Maximum index for augmentation-charges 4215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088248E+04 (-0.1160622E+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 = 21724.15376913 -Hartree energ DENC = -35908.12822895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68213134 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00363899 eigenvalues EBANDS = -537.55103158 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.24763182 eV energy without entropy = 2088.24399283 energy(sigma->0) = 2088.24641883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229506E+04 (-0.2142045E+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 = 21724.15376913 -Hartree energ DENC = -35908.12822895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68213134 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00656271 eigenvalues EBANDS = -2767.05947906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.25789193 eV energy without entropy = -141.26445465 energy(sigma->0) = -141.26007950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3205815E+03 (-0.3169609E+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 = 21724.15376913 -Hartree energ DENC = -35908.12822895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68213134 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00341220 eigenvalues EBANDS = -3087.63101758 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.83940537 eV energy without entropy = -461.83599317 energy(sigma->0) = -461.83826797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1353035E+02 (-0.1330576E+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 = 21724.15376913 -Hartree energ DENC = -35908.12822895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68213134 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00655471 eigenvalues EBANDS = -3101.15822409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.36975438 eV energy without entropy = -475.36319968 energy(sigma->0) = -475.36756948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4830446E+00 (-0.4827688E+00) number of electron 325.9999939 magnetization augmentation part 12.3696918 magnetization Broyden mixing: rms(total) = 0.43485E+01 rms(broyden)= 0.43454E+01 rms(prec ) = 0.45571E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -35908.12822895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68213134 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00979358 eigenvalues EBANDS = -3101.63802985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.85279902 eV energy without entropy = -475.84300544 energy(sigma->0) = -475.84953450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1731864E+02 (-0.2389644E+02) number of electron 325.9999903 magnetization augmentation part 7.8939008 magnetization Broyden mixing: rms(total) = 0.41086E+01 rms(broyden)= 0.41067E+01 rms(prec ) = 0.45012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5403 0.5403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36291.90736379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.13022237 PAW double counting = 19960.06531121 -19291.74481477 entropy T*S EENTRO = 0.04813485 eigenvalues EBANDS = -2721.16129362 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.53416041 eV energy without entropy = -458.58229526 energy(sigma->0) = -458.55020536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) : 0.7135063E+01 (-0.4149470E+01) number of electron 325.9999974 magnetization augmentation part 9.5867128 magnetization Broyden mixing: rms(total) = 0.21769E+01 rms(broyden)= 0.21743E+01 rms(prec ) = 0.23159E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7641 1.1609 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36333.49000502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51402443 PAW double counting = 23608.46012058 -22938.07986227 entropy T*S EENTRO = -0.02297098 eigenvalues EBANDS = -2672.81604765 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.39909758 eV energy without entropy = -451.37612660 energy(sigma->0) = -451.39144059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6044647E+01 (-0.1015063E+01) number of electron 325.9999931 magnetization augmentation part 9.0532726 magnetization Broyden mixing: rms(total) = 0.11551E+01 rms(broyden)= 0.11457E+01 rms(prec ) = 0.11740E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8601 1.3347 0.8874 0.3582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36375.08824990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31981523 PAW double counting = 29096.68506552 -28427.22420050 entropy T*S EENTRO = -0.03246840 eigenvalues EBANDS = -2629.05005547 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35445018 eV energy without entropy = -445.32198178 energy(sigma->0) = -445.34362738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.6332312E+00 (-0.5290520E+00) number of electron 325.9999944 magnetization augmentation part 9.2280529 magnetization Broyden mixing: rms(total) = 0.61570E+00 rms(broyden)= 0.61417E+00 rms(prec ) = 0.63941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9549 1.7951 0.3580 0.8332 0.8332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36400.45379888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.94764248 PAW double counting = 31983.15192594 -31313.80445513 entropy T*S EENTRO = -0.03753678 eigenvalues EBANDS = -2605.56063997 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72121901 eV energy without entropy = -444.68368222 energy(sigma->0) = -444.70870675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2439410E+00 (-0.9200317E-01) number of electron 325.9999930 magnetization augmentation part 9.0497594 magnetization Broyden mixing: rms(total) = 0.44227E+00 rms(broyden)= 0.44003E+00 rms(prec ) = 0.45976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1177 2.3308 1.2902 1.0122 0.3531 0.6022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36422.43265022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.51433364 PAW double counting = 34073.15636729 -33403.93510185 entropy T*S EENTRO = -0.01692780 eigenvalues EBANDS = -2585.79894244 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47727804 eV energy without entropy = -444.46035024 energy(sigma->0) = -444.47163544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.6277632E-01 (-0.2176761E+00) number of electron 325.9999954 magnetization augmentation part 9.4329754 magnetization Broyden mixing: rms(total) = 0.67217E+00 rms(broyden)= 0.66583E+00 rms(prec ) = 0.74529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9612 2.2937 1.0238 1.0238 0.6287 0.3446 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36440.62600366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98493249 PAW double counting = 35096.97113627 -34427.50899323 entropy T*S EENTRO = -0.06851628 eigenvalues EBANDS = -2569.32825329 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.54005436 eV energy without entropy = -444.47153808 energy(sigma->0) = -444.51721560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1559978E+00 (-0.1948851E+00) number of electron 325.9999931 magnetization augmentation part 9.0254115 magnetization Broyden mixing: rms(total) = 0.28728E+00 rms(broyden)= 0.27629E+00 rms(prec ) = 0.29739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 2.3106 1.6632 0.8159 0.8159 0.6819 0.3701 0.3019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36436.78992785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13041957 PAW double counting = 35152.29325795 -34482.90956228 entropy T*S EENTRO = -0.01833342 eigenvalues EBANDS = -2573.12555390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38405659 eV energy without entropy = -444.36572317 energy(sigma->0) = -444.37794545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1916327E-01 (-0.2116691E-01) number of electron 325.9999937 magnetization augmentation part 9.1330388 magnetization Broyden mixing: rms(total) = 0.38305E-01 rms(broyden)= 0.37626E-01 rms(prec ) = 0.42023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0513 2.1727 2.1727 0.9072 0.9072 0.9456 0.6415 0.3667 0.2971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36437.17564262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09846125 PAW double counting = 35022.92159539 -34353.37629476 entropy T*S EENTRO = -0.02003644 eigenvalues EBANDS = -2572.88694601 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40321987 eV energy without entropy = -444.38318342 energy(sigma->0) = -444.39654105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6007813E-02 (-0.1960346E-02) number of electron 325.9999938 magnetization augmentation part 9.1617058 magnetization Broyden mixing: rms(total) = 0.36374E-01 rms(broyden)= 0.36142E-01 rms(prec ) = 0.41957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0706 2.4649 1.9470 1.1066 0.9963 0.9963 0.7829 0.6734 0.3683 0.2997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36437.42787948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12371104 PAW double counting = 34945.73196579 -34276.13696731 entropy T*S EENTRO = -0.01852805 eigenvalues EBANDS = -2572.71717301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40922768 eV energy without entropy = -444.39069963 energy(sigma->0) = -444.40305166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3719677E-02 (-0.6600736E-03) number of electron 325.9999938 magnetization augmentation part 9.1659039 magnetization Broyden mixing: rms(total) = 0.55979E-01 rms(broyden)= 0.55913E-01 rms(prec ) = 0.62635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1292 2.5045 2.5045 1.4492 0.9113 0.9113 1.0143 0.6645 0.6645 0.3681 0.2994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36438.91700621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22055751 PAW double counting = 34945.73083511 -34276.14259929 entropy T*S EENTRO = -0.01972493 eigenvalues EBANDS = -2571.32065288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41294736 eV energy without entropy = -444.39322242 energy(sigma->0) = -444.40637238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.3551451E-03 (-0.1863784E-03) number of electron 325.9999937 magnetization augmentation part 9.1418153 magnetization Broyden mixing: rms(total) = 0.11503E-01 rms(broyden)= 0.10299E-01 rms(prec ) = 0.12415E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 2.8252 2.4809 1.4956 0.9730 0.9730 0.9446 0.8257 0.8257 0.6432 0.3680 0.2993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36439.18489888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25615258 PAW double counting = 34915.81188817 -34246.22429284 entropy T*S EENTRO = -0.02003195 eigenvalues EBANDS = -2571.08705262 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41259221 eV energy without entropy = -444.39256026 energy(sigma->0) = -444.40591489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.3128129E-02 (-0.1148276E-03) number of electron 325.9999937 magnetization augmentation part 9.1369642 magnetization Broyden mixing: rms(total) = 0.14530E-01 rms(broyden)= 0.14334E-01 rms(prec ) = 0.16037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1607 2.9853 2.5043 1.6462 1.0314 1.0314 0.9094 0.9094 0.8956 0.6743 0.6743 0.3681 0.2993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36439.44596854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27343207 PAW double counting = 34904.45571672 -34234.86609783 entropy T*S EENTRO = -0.02135095 eigenvalues EBANDS = -2570.84709515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41572034 eV energy without entropy = -444.39436939 energy(sigma->0) = -444.40860335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1752267E-02 (-0.4155144E-04) number of electron 325.9999937 magnetization augmentation part 9.1398861 magnetization Broyden mixing: rms(total) = 0.69273E-02 rms(broyden)= 0.69236E-02 rms(prec ) = 0.79389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2249 3.2399 2.3874 2.1196 1.0975 1.0975 0.9478 0.9478 1.0652 0.9854 0.7109 0.6568 0.3680 0.2993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36439.88030559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28245853 PAW double counting = 34896.20768474 -34226.61969152 entropy T*S EENTRO = -0.02081648 eigenvalues EBANDS = -2570.42244563 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41747261 eV energy without entropy = -444.39665613 energy(sigma->0) = -444.41053378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1851146E-02 (-0.2576919E-04) number of electron 325.9999937 magnetization augmentation part 9.1412783 magnetization Broyden mixing: rms(total) = 0.42177E-02 rms(broyden)= 0.42123E-02 rms(prec ) = 0.48562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 3.5219 2.5497 2.3344 1.3561 1.0970 1.0970 0.9007 0.9007 0.9315 0.9315 0.7412 0.6533 0.3680 0.2993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36440.19383391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28957274 PAW double counting = 34899.26357859 -34229.67655025 entropy T*S EENTRO = -0.02067003 eigenvalues EBANDS = -2570.11706423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41932375 eV energy without entropy = -444.39865372 energy(sigma->0) = -444.41243374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1516420E-02 (-0.1785238E-04) number of electron 325.9999937 magnetization augmentation part 9.1421496 magnetization Broyden mixing: rms(total) = 0.24343E-02 rms(broyden)= 0.24303E-02 rms(prec ) = 0.27880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 3.9140 2.5798 2.4476 1.3581 1.3581 1.1853 1.1853 0.2993 0.3680 0.9285 0.9285 0.8932 0.8932 0.6562 0.7134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36440.37233297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28668152 PAW double counting = 34900.01286559 -34230.42685200 entropy T*S EENTRO = -0.02062150 eigenvalues EBANDS = -2569.93622415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42084017 eV energy without entropy = -444.40021867 energy(sigma->0) = -444.41396634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.6613961E-03 (-0.1344558E-04) number of electron 325.9999937 magnetization augmentation part 9.1430867 magnetization Broyden mixing: rms(total) = 0.21441E-02 rms(broyden)= 0.21407E-02 rms(prec ) = 0.23165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 3.9195 2.5366 2.5366 1.5995 1.5995 1.0124 1.0124 1.1445 0.9666 0.9666 0.2993 0.3680 0.8900 0.8900 0.7250 0.6569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36440.51101236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28678984 PAW double counting = 34903.76291624 -34234.17727008 entropy T*S EENTRO = -0.02051487 eigenvalues EBANDS = -2569.79805367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42150157 eV energy without entropy = -444.40098670 energy(sigma->0) = -444.41466328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1984532E-03 (-0.4072409E-05) number of electron 325.9999937 magnetization augmentation part 9.1432864 magnetization Broyden mixing: rms(total) = 0.14046E-02 rms(broyden)= 0.13959E-02 rms(prec ) = 0.15818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 5.4686 2.7708 2.5314 1.4708 1.4708 1.1381 1.1381 1.1699 1.1699 0.2993 0.3680 0.9350 0.9350 0.9202 0.9202 0.7310 0.6552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36440.61415817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28877275 PAW double counting = 34907.61044706 -34238.02443939 entropy T*S EENTRO = -0.02036782 eigenvalues EBANDS = -2569.69759778 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42170002 eV energy without entropy = -444.40133220 energy(sigma->0) = -444.41491075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2107209E-03 (-0.6656125E-05) number of electron 325.9999937 magnetization augmentation part 9.1436376 magnetization Broyden mixing: rms(total) = 0.24971E-02 rms(broyden)= 0.24920E-02 rms(prec ) = 0.27324E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 6.1344 2.8824 2.3758 1.9475 1.4369 1.2162 1.2162 0.9981 0.9981 0.2993 0.3680 0.9314 0.9314 1.0400 0.9125 0.9125 0.6556 0.7257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36440.68220178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28875183 PAW double counting = 34907.35026690 -34237.76350896 entropy T*S EENTRO = -0.02026466 eigenvalues EBANDS = -2569.63059741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42191074 eV energy without entropy = -444.40164608 energy(sigma->0) = -444.41515585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.6051599E-04 (-0.8729615E-06) number of electron 325.9999937 magnetization augmentation part 9.1434534 magnetization Broyden mixing: rms(total) = 0.15860E-02 rms(broyden)= 0.15850E-02 rms(prec ) = 0.17345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 6.3455 2.9274 2.4383 2.0448 1.1255 1.1255 1.1912 1.1912 0.2993 0.3680 1.2800 1.1091 1.1091 0.9339 0.9339 0.6557 0.7227 0.8393 0.8393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36440.67424174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28752968 PAW double counting = 34906.16853037 -34236.58178003 entropy T*S EENTRO = -0.02034384 eigenvalues EBANDS = -2569.63730904 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42197126 eV energy without entropy = -444.40162742 energy(sigma->0) = -444.41518998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.4513128E-04 (-0.1438770E-05) number of electron 325.9999937 magnetization augmentation part 9.1431572 magnetization Broyden mixing: rms(total) = 0.55321E-03 rms(broyden)= 0.54172E-03 rms(prec ) = 0.59360E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 6.6346 3.1133 2.4890 1.9063 1.9063 1.0714 1.0714 1.4610 1.1548 1.1548 0.2993 0.3680 0.9265 0.9265 1.0050 1.0050 0.6556 0.7256 0.9226 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36440.67357647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28728022 PAW double counting = 34906.10719811 -34236.52059230 entropy T*S EENTRO = -0.02044353 eigenvalues EBANDS = -2569.63752577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42201639 eV energy without entropy = -444.40157286 energy(sigma->0) = -444.41520188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.4463314E-04 (-0.4143753E-06) number of electron 325.9999937 magnetization augmentation part 9.1428744 magnetization Broyden mixing: rms(total) = 0.30746E-03 rms(broyden)= 0.29742E-03 rms(prec ) = 0.33376E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 7.1002 3.4294 2.4741 2.4741 1.6323 1.6323 1.0749 1.0749 1.1268 1.1268 0.2993 0.3680 1.0541 1.0541 0.9262 0.9262 0.9279 0.9279 0.6556 0.7238 0.8066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36440.68861807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28761594 PAW double counting = 34906.47062605 -34236.88398906 entropy T*S EENTRO = -0.02049808 eigenvalues EBANDS = -2569.62284115 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42206102 eV energy without entropy = -444.40156294 energy(sigma->0) = -444.41522833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1991360E-04 (-0.1718068E-06) number of electron 325.9999937 magnetization augmentation part 9.1428946 magnetization Broyden mixing: rms(total) = 0.18931E-03 rms(broyden)= 0.18915E-03 rms(prec ) = 0.21086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 7.1484 3.4340 2.5681 2.3459 1.6427 1.0673 1.0673 1.3461 1.3461 1.0915 1.0915 0.2993 0.3680 1.1276 0.9326 0.9326 0.6556 0.7254 0.9209 0.9209 0.9000 0.9000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36440.69756565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28754086 PAW double counting = 34906.43404818 -34236.84724767 entropy T*S EENTRO = -0.02048929 eigenvalues EBANDS = -2569.61401071 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42208094 eV energy without entropy = -444.40159165 energy(sigma->0) = -444.41525117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5064521E-05 (-0.3944168E-07) number of electron 325.9999937 magnetization augmentation part 9.1428946 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.15376913 -Hartree energ DENC = -36440.70340583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28765329 PAW double counting = 34906.47482580 -34236.88816941 entropy T*S EENTRO = -0.02047007 eigenvalues EBANDS = -2569.60816312 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42208600 eV energy without entropy = -444.40161593 energy(sigma->0) = -444.41526264 -------------------------------------------------------------------------------------------------------- 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 -89.5835 2 -89.6322 3 -89.5842 4 -89.5969 5 -89.7240 6 -89.7443 7 -89.4572 8 -89.9277 9 -89.4628 10 -89.9203 11 -90.5393 12 -89.5572 13 -89.5979 14 -89.5587 15 -89.6367 16 -89.7214 17 -89.7219 18 -89.5724 19 -89.9189 20 -89.5753 21 -89.9279 22 -89.5813 23 -89.6391 24 -89.5824 25 -89.5967 26 -89.8699 27 -89.6987 28 -89.4383 29 -89.9292 30 -89.4435 31 -89.9193 32 -89.5601 33 -89.5971 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----------------------------------------------------------------------------------- 6.49737 7.76690 0.68754 0.001228 0.005154 -0.002003 6.49881 9.75213 4.82036 -0.002508 0.001992 -0.000427 0.74888 7.76768 2.09386 0.001235 0.003636 0.005316 0.75080 9.69928 3.44711 -0.003135 0.002127 0.001848 6.54014 13.69283 4.71345 0.000649 0.011240 0.012206 0.79044 13.60455 3.34662 -0.003376 -0.010665 -0.004666 6.51044 11.60294 0.70172 0.006111 -0.002734 0.002189 6.46993 5.79622 4.78983 0.001291 0.000977 -0.000239 0.75940 11.60546 2.09323 -0.004845 -0.009637 -0.003427 0.72289 5.77970 3.40532 0.000815 0.000043 0.002308 2.64898 16.64198 5.64709 -0.045597 -0.027792 0.060667 6.49663 7.78338 6.11499 0.001980 0.001923 -0.001300 6.50659 9.70189 10.17637 0.002364 0.006783 0.002513 0.75044 7.78591 7.51120 0.002372 0.003024 0.003194 0.75833 9.75937 8.80066 -0.001117 -0.002576 -0.002024 6.51277 13.59767 10.28140 -0.001423 -0.008202 0.011689 0.75640 13.69295 8.91340 -0.001330 -0.028535 0.024222 6.51169 11.74876 6.10335 -0.002403 -0.004828 -0.009813 6.46957 5.77730 10.21652 0.001034 0.000012 -0.002422 0.75616 11.75458 7.51268 -0.002094 -0.009353 0.008641 0.72243 5.79650 8.83206 0.001341 0.002680 -0.001156 2.66435 7.76561 0.68810 0.000155 0.000930 -0.001834 2.66898 9.74970 4.81753 0.002174 -0.011789 -0.008048 4.58068 7.76441 2.09176 0.001874 0.005011 0.005786 4.58556 9.69572 3.44358 0.000868 0.008576 -0.001799 2.72408 13.64733 4.69064 -0.003971 0.042623 0.026739 4.63972 13.59735 3.32906 -0.001943 -0.003334 0.004326 2.67177 11.59627 0.71137 0.001177 -0.006044 0.005915 2.63961 5.79448 4.78944 0.001692 0.001896 -0.000735 4.59657 11.59894 2.08377 0.007666 -0.005130 -0.009534 4.55484 5.77718 3.40339 0.001690 0.001668 0.000465 2.66679 7.78200 6.11442 -0.001060 -0.001871 -0.001581 2.67046 9.70073 10.17904 -0.000707 0.000902 0.002883 4.58168 7.78575 7.51352 0.001276 -0.003184 -0.000609 4.58822 9.75595 8.80657 0.002218 -0.006887 0.002212 2.66140 13.58785 10.29728 0.010326 -0.004177 0.000578 4.57380 13.64421 8.93905 0.009369 0.016740 -0.016145 2.67462 11.73675 6.11139 0.000867 -0.017917 -0.006310 2.63701 5.77605 10.21750 0.000908 0.000374 -0.001495 4.59415 11.74038 7.50621 0.001936 -0.007448 0.013608 4.55335 5.79639 8.83334 0.001413 0.000540 -0.001049 4.62757 16.66140 8.03175 -0.046516 -0.013379 -0.026667 2.78090 15.02070 5.61482 -0.001791 -0.005231 -0.029714 0.85381 14.93151 2.30855 -0.002342 -0.001262 0.002987 2.55568 4.49919 5.86910 0.001669 0.003493 -0.000732 0.63834 4.47145 2.34104 0.001081 0.002345 0.000983 2.76606 14.90708 0.49980 -0.001788 0.001815 0.006700 0.86129 15.10117 8.04543 -0.154237 0.135134 -0.013731 2.55374 4.46847 0.44518 0.001358 0.000860 -0.001401 0.63981 4.50455 7.74820 0.001830 0.001376 0.000873 6.45921 15.08728 5.60878 -0.030201 -0.034852 -0.010116 4.70202 14.91418 2.28311 0.003173 0.002817 0.002654 6.38666 4.50237 5.87114 0.001348 0.000773 -0.001574 4.47102 4.46809 2.34012 0.000556 0.001956 0.001052 6.60434 14.92347 0.48055 -0.001428 0.010161 0.004876 4.53573 15.03854 8.05060 -0.003667 -0.015161 0.016798 6.38705 4.47030 0.44483 0.000707 0.001537 -0.001501 4.47087 4.50503 7.74899 0.001533 0.000161 0.001027 0.08924 15.01935 1.65494 -0.003589 0.008792 -0.001735 7.14759 4.41986 6.52323 0.002637 -0.001858 -0.000178 1.39697 4.38404 1.68878 0.002758 -0.000801 -0.001155 2.00279 15.02275 1.14996 0.000020 0.004346 0.001530 0.11528 15.73929 8.02533 0.106581 -0.100612 0.005686 7.14508 4.38568 1.09835 0.002524 -0.001447 0.000249 1.40109 4.42035 7.09691 0.002205 -0.001128 -0.000256 7.20148 15.72471 5.61402 0.024356 0.029710 -0.010732 3.92658 15.01472 1.64280 -0.000910 0.005971 0.001984 3.31603 4.41637 6.52162 0.002950 0.000088 0.000334 5.22920 4.38212 1.68716 0.002505 -0.000882 -0.000729 5.83838 15.02469 1.13493 0.003431 0.000906 -0.010298 3.31254 4.38219 1.09746 0.002762 -0.000899 0.000748 5.23222 4.42210 7.09753 0.002909 -0.001945 -0.000851 3.50902 18.36017 6.93816 -0.009808 -0.085507 0.006899 3.58898 17.32087 6.87404 0.012098 0.064828 -0.000555 6.18599 17.02417 7.81899 0.031355 -0.009273 -0.024527 2.99383 17.22861 4.20471 0.053822 0.011864 -0.052149 4.30854 17.24980 9.48052 -0.011261 -0.007173 0.053388 1.07684 16.98251 5.81481 -0.024134 -0.019989 -0.013203 3.24551 20.09632 7.21967 0.035055 0.002642 -0.035460 4.43609 20.15010 6.11311 -0.000075 0.063074 0.007807 ----------------------------------------------------------------------------------- total drift: -0.045429 -0.029257 -0.014561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4220859998 eV energy without entropy= -444.4016159313 energy(sigma->0) = -444.41526264 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.706 2 0.723 0.924 0.061 1.708 3 0.724 0.926 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.704 0.925 0.163 1.792 6 0.709 0.928 0.151 1.788 7 0.725 0.939 0.059 1.724 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.771 11 0.628 0.955 0.485 2.068 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.923 0.060 1.707 16 0.709 0.929 0.151 1.789 17 0.705 0.926 0.163 1.793 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.700 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.716 26 0.704 0.918 0.164 1.787 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.060 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.931 0.152 1.792 37 0.704 0.919 0.165 1.788 38 0.724 0.922 0.056 1.702 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.628 0.956 0.486 2.070 43 1.236 2.974 0.005 4.215 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.192 48 1.245 2.939 0.010 4.194 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.195 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.977 0.005 4.217 57 1.247 2.931 0.009 4.188 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 0.137 0.006 0.000 0.143 63 0.146 0.006 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.004 0.000 0.149 74 0.959 2.262 0.008 3.229 75 1.472 3.754 0.005 5.231 76 1.474 3.751 0.006 5.231 77 1.474 3.751 0.006 5.231 78 1.472 3.755 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.39 5.01 177.22 total amount of memory used by VASP MPI-rank0 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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): 763.349 User time (sec): 761.610 System time (sec): 1.740 Elapsed time (sec): 763.465 Maximum memory used (kb): 1584592. Average memory used (kb): N/A Minor page faults: 177508 Major page faults: 0 Voluntary context switches: 8826