vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 14:55:43 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 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 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.104 0.537 0.308- 44 1.69 5 2.36 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.338 0.657 0.524- 76 1.60 78 1.62 43 1.62 74 1.68 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 1 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.099 0.541 0.823- 48 1.65 16 2.35 36 2.36 20 2.40 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 2.36 41 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40 21 0.095 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 0.349 0.385 0.444- 32 2.36 25 2.36 4 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 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.355 0.540 0.434- 43 1.64 27 2.35 6 2.36 38 2.38 27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 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- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 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 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.659 0.742- 77 1.60 75 1.62 56 1.63 74 1.69 43 0.361 0.593 0.519- 11 1.62 26 1.64 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.121 0.597 0.747- 63 1.00 17 1.65 49 0.333 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.521- 66 0.98 5 1.66 52 0.614 0.589 0.211- 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 1.69 56 0.592 0.594 0.743- 42 1.63 37 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 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.024 0.623 0.736- 48 1.00 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.621 0.521- 51 0.98 67 0.513 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 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 0.456 0.724 0.640- 74 1.04 74 0.463 0.683 0.636- 73 1.04 11 1.68 42 1.69 75 0.805 0.674 0.721- 42 1.62 76 0.377 0.680 0.389- 11 1.60 77 0.559 0.681 0.877- 42 1.60 78 0.133 0.670 0.545- 11 1.62 79 0.433 0.792 0.660- 80 1.66 80 0.571 0.779 0.546- 79 1.66 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) 0.848095900 0.306887360 0.063226160 0.848394520 0.385090870 0.444666290 0.097977010 0.306842790 0.193022300 0.098221170 0.383030000 0.317949550 0.854676540 0.541014990 0.435500800 0.103621900 0.537307480 0.308350130 0.848994890 0.458198840 0.065218690 0.844555760 0.229076170 0.442029660 0.099355570 0.458268370 0.192920790 0.094500590 0.228386150 0.314159000 0.338179690 0.657067480 0.524419500 0.848315130 0.307498880 0.564426930 0.849147900 0.383336390 0.938991530 0.098283180 0.307765530 0.693475370 0.099226960 0.385776640 0.812243590 0.848854600 0.537011190 0.948746880 0.098793690 0.541259280 0.823005780 0.849937280 0.463970150 0.562456800 0.844612300 0.228317190 0.942667130 0.098860650 0.464562560 0.693015400 0.094621780 0.229141960 0.814994840 0.347971930 0.306862740 0.063270460 0.348691850 0.384867260 0.444256910 0.598042630 0.306843860 0.192873080 0.598836420 0.382981380 0.317798360 0.355028510 0.539698920 0.433765320 0.605450560 0.537716900 0.308276490 0.349820130 0.458112100 0.066050440 0.344617420 0.228919410 0.441936280 0.600056610 0.458441820 0.193614020 0.594588850 0.228400620 0.314024020 0.348146160 0.307312310 0.564408870 0.348996610 0.383380050 0.939363950 0.598230070 0.307648520 0.693310550 0.599035690 0.385569730 0.812400250 0.348060130 0.536652040 0.950113920 0.596859920 0.539509430 0.823868930 0.349418170 0.463575730 0.563234910 0.344516080 0.228294530 0.942761420 0.599899000 0.464066900 0.692556630 0.594544510 0.229077860 0.815041240 0.602146610 0.658555690 0.742093680 0.361332370 0.593461130 0.518802730 0.111655050 0.589597130 0.212238610 0.333644430 0.177708710 0.541371930 0.083416460 0.176716290 0.215999050 0.361701530 0.588683250 0.046297350 0.121143040 0.597197530 0.747399200 0.333474710 0.176689850 0.041089740 0.083669360 0.178216430 0.714769770 0.847525170 0.595121650 0.521475380 0.613949640 0.589326910 0.210698410 0.833551480 0.177935290 0.541642730 0.583643100 0.176714770 0.215900940 0.862109740 0.589308870 0.044466860 0.592347660 0.594371230 0.742542370 0.833664060 0.176739490 0.041061940 0.583554710 0.178128910 0.714887900 0.011860880 0.593259150 0.151845960 0.932857330 0.174659180 0.601819740 0.182471330 0.173238990 0.155850090 0.261720470 0.593316640 0.106064390 0.024082820 0.622899550 0.735947960 0.932610070 0.173323490 0.101346350 0.183069900 0.174800680 0.654730410 0.942509370 0.621060490 0.520532020 0.512919280 0.593307120 0.151317590 0.432839250 0.174416940 0.601612090 0.682616140 0.173260040 0.155666350 0.762209560 0.593474470 0.104754830 0.432520840 0.173239350 0.101264930 0.682938690 0.174793760 0.654791570 0.456327080 0.724124620 0.639758340 0.463091840 0.683209620 0.636236220 0.805002830 0.673647960 0.721469800 0.377448010 0.679817090 0.389439720 0.559235190 0.681022550 0.876625750 0.133082550 0.669597250 0.545373590 0.433102480 0.792419020 0.660178470 0.570959380 0.779330820 0.546473450 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) 0.84809590 0.30688736 0.06322616 0.84839452 0.38509087 0.44466629 0.09797701 0.30684279 0.19302230 0.09822117 0.38303000 0.31794955 0.85467654 0.54101499 0.43550080 0.10362190 0.53730748 0.30835013 0.84899489 0.45819884 0.06521869 0.84455576 0.22907617 0.44202966 0.09935557 0.45826837 0.19292079 0.09450059 0.22838615 0.31415900 0.33817969 0.65706748 0.52441950 0.84831513 0.30749888 0.56442693 0.84914790 0.38333639 0.93899153 0.09828318 0.30776553 0.69347537 0.09922696 0.38577664 0.81224359 0.84885460 0.53701119 0.94874688 0.09879369 0.54125928 0.82300578 0.84993728 0.46397015 0.56245680 0.84461230 0.22831719 0.94266713 0.09886065 0.46456256 0.69301540 0.09462178 0.22914196 0.81499484 0.34797193 0.30686274 0.06327046 0.34869185 0.38486726 0.44425691 0.59804263 0.30684386 0.19287308 0.59883642 0.38298138 0.31779836 0.35502851 0.53969892 0.43376532 0.60545056 0.53771690 0.30827649 0.34982013 0.45811210 0.06605044 0.34461742 0.22891941 0.44193628 0.60005661 0.45844182 0.19361402 0.59458885 0.22840062 0.31402402 0.34814616 0.30731231 0.56440887 0.34899661 0.38338005 0.93936395 0.59823007 0.30764852 0.69331055 0.59903569 0.38556973 0.81240025 0.34806013 0.53665204 0.95011392 0.59685992 0.53950943 0.82386893 0.34941817 0.46357573 0.56323491 0.34451608 0.22829453 0.94276142 0.59989900 0.46406690 0.69255663 0.59454451 0.22907786 0.81504124 0.60214661 0.65855569 0.74209368 0.36133237 0.59346113 0.51880273 0.11165505 0.58959713 0.21223861 0.33364443 0.17770871 0.54137193 0.08341646 0.17671629 0.21599905 0.36170153 0.58868325 0.04629735 0.12114304 0.59719753 0.74739920 0.33347471 0.17668985 0.04108974 0.08366936 0.17821643 0.71476977 0.84752517 0.59512165 0.52147538 0.61394964 0.58932691 0.21069841 0.83355148 0.17793529 0.54164273 0.58364310 0.17671477 0.21590094 0.86210974 0.58930887 0.04446686 0.59234766 0.59437123 0.74254237 0.83366406 0.17673949 0.04106194 0.58355471 0.17812891 0.71488790 0.01186088 0.59325915 0.15184596 0.93285733 0.17465918 0.60181974 0.18247133 0.17323899 0.15585009 0.26172047 0.59331664 0.10606439 0.02408282 0.62289955 0.73594796 0.93261007 0.17332349 0.10134635 0.18306990 0.17480068 0.65473041 0.94250937 0.62106049 0.52053202 0.51291928 0.59330712 0.15131759 0.43283925 0.17441694 0.60161209 0.68261614 0.17326004 0.15566635 0.76220956 0.59347447 0.10475483 0.43252084 0.17323935 0.10126493 0.68293869 0.17479376 0.65479157 0.45632708 0.72412462 0.63975834 0.46309184 0.68320962 0.63623622 0.80500283 0.67364796 0.72146980 0.37744801 0.67981709 0.38943972 0.55923519 0.68102255 0.87662575 0.13308255 0.66959725 0.54537359 0.43310248 0.79241902 0.66017847 0.57095938 0.77933082 0.54647345 position of ions in cartesian coordinates (Angst): 6.49904369 7.77229066 0.68519833 6.50133205 9.75288839 4.81896420 0.75080763 7.77116187 2.09183285 0.75267865 9.70069439 3.44570194 6.54947179 13.70185384 4.71963540 0.79406498 13.60795670 3.34167053 6.50593274 11.60443546 0.70679190 6.47191524 5.80162890 4.79039035 0.76137167 11.60619639 2.09073276 0.72416747 5.78415331 3.40462276 2.59150478 16.64102241 5.68327047 6.50072367 7.78777813 6.11684139 6.50710527 9.70845408 10.17609535 0.75315384 7.79453137 7.51537289 0.76038612 9.77025634 8.80249497 6.50485769 13.60045280 10.28181661 0.75706593 13.70804078 8.91912762 6.51315437 11.75060081 6.09549058 6.47234852 5.78240682 10.21592878 0.75757905 11.76560431 7.51038807 0.72509616 5.80329511 8.83231098 2.66654370 7.77166713 0.68567843 2.67206052 9.74722520 4.81452764 4.58286048 7.77118897 2.09021571 4.58894337 9.69946303 3.44406345 2.72061897 13.66852279 4.70082755 4.63962819 13.61832575 3.34087247 2.68070664 11.60223867 0.71580579 2.64083775 5.79765876 4.78937837 4.59829381 11.61058922 2.09824547 4.55639382 5.78451978 3.40315995 2.66787884 7.78305303 6.11664567 2.67439592 9.70955982 10.18013136 4.58429685 7.79156795 7.51358669 4.59047040 9.76501610 8.80419273 2.66721958 13.59135690 10.29663158 4.57379725 13.66372373 8.92848180 2.67762638 11.74061165 6.10392316 2.64006117 5.78183293 10.21695063 4.59708603 11.75305112 7.50541626 4.55605403 5.80167170 8.83281383 4.61430969 16.67871312 8.04226215 2.76892608 15.03011527 5.62240007 0.85562381 14.93225483 2.30008500 2.55675063 4.50068633 5.86698836 0.63922867 4.47555210 2.34083786 2.77175499 14.90910973 0.50173642 0.92833123 15.12474408 8.09975945 2.55545005 4.47488248 0.44530020 0.64116667 4.51354495 7.74614584 6.49467013 15.07216993 5.65136428 4.70475749 14.92541119 2.28339345 6.38758835 4.50642474 5.86992309 4.47251544 4.47551361 2.33977462 6.60643315 14.92495430 0.48189892 4.53921935 15.05316465 8.04712472 6.38845106 4.47613967 0.44499892 4.47183810 4.51132840 7.74742604 0.09089111 15.02499988 1.64559415 7.14857901 4.42345332 6.52207700 1.39829605 4.38748531 1.68898795 2.00559013 15.02645589 1.14944737 0.18454906 15.77567858 7.97565939 7.14668423 4.38962537 1.09831675 1.40288295 4.42703698 7.09548368 7.22254355 15.72910218 5.64114084 3.93055173 15.02621478 1.63986807 3.31689046 4.41731831 6.51982664 5.23095574 4.38801843 1.68699671 5.84088808 15.03045312 1.13525533 3.31445045 4.38749443 1.09743438 5.23342748 4.42686172 7.09614649 3.49688005 18.33932495 6.93322747 3.54871908 17.30310348 6.89505734 6.16881719 17.06094296 7.81875580 2.89242185 17.21718358 4.22045950 4.28547518 17.24771331 9.50022118 1.01982489 16.95835387 5.91035539 3.31890761 20.06896258 7.15452573 4.37531882 19.73748821 5.92227486 -------------------------------------------------------------------------------------------------------- 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 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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 2346 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) : 0.2089306E+04 (-0.1160741E+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 = 22058.58423996 -Hartree energ DENC = -36242.01809995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75110589 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01723425 eigenvalues EBANDS = -537.11614306 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.30568997 eV energy without entropy = 2089.28845572 energy(sigma->0) = 2089.29994522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2231053E+04 (-0.2143511E+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 = 22058.58423996 -Hartree energ DENC = -36242.01809995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75110589 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00685809 eigenvalues EBANDS = -2768.15878478 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.74732791 eV energy without entropy = -141.75418600 energy(sigma->0) = -141.74961394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3204639E+03 (-0.3165011E+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 = 22058.58423996 -Hartree energ DENC = -36242.01809995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75110589 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02649618 eigenvalues EBANDS = -3088.58932422 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.21122161 eV energy without entropy = -462.18472543 energy(sigma->0) = -462.20238955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1354074E+02 (-0.1338430E+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 = 22058.58423996 -Hartree energ DENC = -36242.01809995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75110589 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03047837 eigenvalues EBANDS = -3102.12608130 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.75196088 eV energy without entropy = -475.72148251 energy(sigma->0) = -475.74180143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.5055779E+00 (-0.5052185E+00) number of electron 325.9999784 magnetization augmentation part 12.3465125 magnetization Broyden mixing: rms(total) = 0.43401E+01 rms(broyden)= 0.43370E+01 rms(prec ) = 0.45447E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36242.01809995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75110589 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03066980 eigenvalues EBANDS = -3102.63146774 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.25753876 eV energy without entropy = -476.22686895 energy(sigma->0) = -476.24731549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2002128E+02 (-0.1736238E+02) number of electron 325.9999830 magnetization augmentation part 7.8776061 magnetization Broyden mixing: rms(total) = 0.40844E+01 rms(broyden)= 0.40825E+01 rms(prec ) = 0.44829E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5438 0.5438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36629.02817894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.02653687 PAW double counting = 19963.55252685 -19295.15327329 entropy T*S EENTRO = 0.01871336 eigenvalues EBANDS = -2716.11869955 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.23626054 eV energy without entropy = -456.25497390 energy(sigma->0) = -456.24249833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.3741781E+01 (-0.4274096E+01) number of electron 325.9999812 magnetization augmentation part 9.6106259 magnetization Broyden mixing: rms(total) = 0.21984E+01 rms(broyden)= 0.21959E+01 rms(prec ) = 0.23401E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7635 1.1626 0.3644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36667.86348793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.43478105 PAW double counting = 23610.48403811 -22940.03624299 entropy T*S EENTRO = -0.02137070 eigenvalues EBANDS = -2673.95831089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.49447918 eV energy without entropy = -452.47310849 energy(sigma->0) = -452.48735562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6999501E+01 (-0.9786136E+00) number of electron 325.9999812 magnetization augmentation part 9.6455092 magnetization Broyden mixing: rms(total) = 0.12929E+01 rms(broyden)= 0.12927E+01 rms(prec ) = 0.14321E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 0.4048 0.9449 1.9928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36713.87981078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28493237 PAW double counting = 29106.10171474 -28436.60543336 entropy T*S EENTRO = -0.01340954 eigenvalues EBANDS = -2624.84908623 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49497864 eV energy without entropy = -445.48156910 energy(sigma->0) = -445.49050879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2602083E+01 (-0.6006531E+01) number of electron 325.9999798 magnetization augmentation part 8.2014482 magnetization Broyden mixing: rms(total) = 0.19350E+01 rms(broyden)= 0.19297E+01 rms(prec ) = 0.21668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 1.9060 0.9997 0.3691 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36738.44808335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.78517903 PAW double counting = 34846.65874985 -34178.35374955 entropy T*S EENTRO = -0.08089109 eigenvalues EBANDS = -2608.12438080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.09706176 eV energy without entropy = -448.01617067 energy(sigma->0) = -448.07009806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1876 total energy-change (2. order) : 0.2209134E+01 (-0.1855843E+01) number of electron 325.9999801 magnetization augmentation part 8.8608321 magnetization Broyden mixing: rms(total) = 0.98962E+00 rms(broyden)= 0.98575E+00 rms(prec ) = 0.10289E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7554 1.9173 0.9907 0.3581 0.2555 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36745.36925583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.00757760 PAW double counting = 34624.94686305 -33956.05873221 entropy T*S EENTRO = 0.00319997 eigenvalues EBANDS = -2598.88369491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88792818 eV energy without entropy = -445.89112815 energy(sigma->0) = -445.88899483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.1289585E+00 (-0.2407906E-01) number of electron 325.9999801 magnetization augmentation part 8.9020375 magnetization Broyden mixing: rms(total) = 0.95316E+00 rms(broyden)= 0.95301E+00 rms(prec ) = 0.99582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8192 1.8999 0.9222 0.6452 0.6452 0.4013 0.4013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36745.02370671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.13455930 PAW double counting = 34646.04623658 -33977.13524491 entropy T*S EENTRO = 0.00333086 eigenvalues EBANDS = -2599.25025892 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75896964 eV energy without entropy = -445.76230051 energy(sigma->0) = -445.76007993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2264027E+00 (-0.1454669E-01) number of electron 325.9999803 magnetization augmentation part 8.8457784 magnetization Broyden mixing: rms(total) = 0.85037E+00 rms(broyden)= 0.85035E+00 rms(prec ) = 0.89463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1023 1.9215 1.9215 1.2306 1.2306 0.4752 0.4752 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36749.53646269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58760439 PAW double counting = 34394.51046938 -33725.67344531 entropy T*S EENTRO = 0.00348335 eigenvalues EBANDS = -2594.89033025 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53256696 eV energy without entropy = -445.53605032 energy(sigma->0) = -445.53372808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2093541E+00 (-0.9727604E-01) number of electron 325.9999800 magnetization augmentation part 8.8295120 magnetization Broyden mixing: rms(total) = 0.59259E+00 rms(broyden)= 0.59237E+00 rms(prec ) = 0.64629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1032 2.4390 2.4390 0.9440 0.9440 0.4834 0.4834 0.5463 0.5463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36749.41715375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89567751 PAW double counting = 33717.01903490 -33048.03888686 entropy T*S EENTRO = 0.01466916 eigenvalues EBANDS = -2596.26266803 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.32321289 eV energy without entropy = -445.33788205 energy(sigma->0) = -445.32810261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2341127E+00 (-0.4313053E-01) number of electron 325.9999804 magnetization augmentation part 8.8143462 magnetization Broyden mixing: rms(total) = 0.55185E+00 rms(broyden)= 0.55161E+00 rms(prec ) = 0.60186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 2.2859 2.2859 0.8594 0.8594 0.9247 0.6634 0.4592 0.4592 0.4279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36751.89805273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27586159 PAW double counting = 33853.89758119 -33184.82206291 entropy T*S EENTRO = 0.01598013 eigenvalues EBANDS = -2594.02452160 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08910016 eV energy without entropy = -445.10508030 energy(sigma->0) = -445.09442688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.3125556E+00 (-0.2096030E-01) number of electron 325.9999803 magnetization augmentation part 8.8516342 magnetization Broyden mixing: rms(total) = 0.42363E+00 rms(broyden)= 0.42361E+00 rms(prec ) = 0.47514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 2.2203 2.2203 0.8694 0.8694 0.9533 0.7935 0.4695 0.4695 0.4811 0.4811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36751.70457518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79573558 PAW double counting = 34031.06408015 -33361.82207183 entropy T*S EENTRO = 0.00730866 eigenvalues EBANDS = -2593.58313606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77654453 eV energy without entropy = -444.78385319 energy(sigma->0) = -444.77898075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.1233025E+00 (-0.5549601E-02) number of electron 325.9999802 magnetization augmentation part 8.8912697 magnetization Broyden mixing: rms(total) = 0.38728E+00 rms(broyden)= 0.38727E+00 rms(prec ) = 0.43946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 2.5210 1.4272 1.4272 0.9445 0.9445 0.6794 0.6794 0.6910 0.4601 0.4682 0.4682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36752.45916526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67053969 PAW double counting = 34075.12494161 -33405.82681589 entropy T*S EENTRO = 0.02009470 eigenvalues EBANDS = -2592.64895103 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.65324202 eV energy without entropy = -444.67333671 energy(sigma->0) = -444.65994025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) : 0.1639927E+00 (-0.1678158E-02) number of electron 325.9999803 magnetization augmentation part 8.9463457 magnetization Broyden mixing: rms(total) = 0.30331E+00 rms(broyden)= 0.30317E+00 rms(prec ) = 0.34077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 2.4602 1.8192 1.8192 0.9960 0.9960 1.0968 0.7263 0.7263 0.4818 0.4818 0.6344 0.4887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36756.87653932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63678836 PAW double counting = 34345.58231321 -33676.25030187 entropy T*S EENTRO = -0.00952566 eigenvalues EBANDS = -2588.03809819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48924931 eV energy without entropy = -444.47972365 energy(sigma->0) = -444.48607409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1172307E+00 (-0.1216278E+00) number of electron 325.9999807 magnetization augmentation part 9.2495906 magnetization Broyden mixing: rms(total) = 0.43097E+00 rms(broyden)= 0.42594E+00 rms(prec ) = 0.45512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9701 2.4604 1.6279 1.6279 1.1905 0.8885 0.8885 0.6243 0.6243 0.7516 0.4785 0.4785 0.4855 0.4855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36765.16832111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32574589 PAW double counting = 34782.07572602 -34112.59315569 entropy T*S EENTRO = -0.06055139 eigenvalues EBANDS = -2579.41757654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37201865 eV energy without entropy = -444.31146726 energy(sigma->0) = -444.35183485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.8160182E-01 (-0.5578223E-02) number of electron 325.9999803 magnetization augmentation part 9.1053787 magnetization Broyden mixing: rms(total) = 0.11856E+00 rms(broyden)= 0.11495E+00 rms(prec ) = 0.12191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0274 2.4415 1.9731 1.9731 1.2951 0.9216 0.9216 0.9687 0.7636 0.7636 0.6495 0.4791 0.4791 0.4860 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36762.21026420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37539804 PAW double counting = 34745.29217013 -34075.81182552 entropy T*S EENTRO = -0.02297954 eigenvalues EBANDS = -2582.37902990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29041683 eV energy without entropy = -444.26743729 energy(sigma->0) = -444.28275698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.5421090E-01 (-0.5642916E-02) number of electron 325.9999802 magnetization augmentation part 9.0518193 magnetization Broyden mixing: rms(total) = 0.18245E+00 rms(broyden)= 0.18135E+00 rms(prec ) = 0.20818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0421 2.1541 2.1541 2.3831 1.6219 0.9302 0.9302 0.9803 0.9803 0.6199 0.6199 0.4725 0.4725 0.4694 0.4694 0.3745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36761.94289591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24196760 PAW double counting = 34825.95315826 -34156.41404103 entropy T*S EENTRO = -0.02288756 eigenvalues EBANDS = -2582.62604324 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34462772 eV energy without entropy = -444.32174016 energy(sigma->0) = -444.33699854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.3965694E-01 (-0.2537221E-01) number of electron 325.9999804 magnetization augmentation part 9.1606433 magnetization Broyden mixing: rms(total) = 0.43155E-01 rms(broyden)= 0.39485E-01 rms(prec ) = 0.41586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 2.1848 2.1848 2.2341 2.2341 0.9443 0.9443 1.0428 0.8928 0.5648 0.5648 0.6227 0.5496 0.5327 0.4830 0.4830 0.3055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36765.62931206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11182133 PAW double counting = 34911.06174633 -34241.43415345 entropy T*S EENTRO = -0.01842066 eigenvalues EBANDS = -2578.86276645 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30497079 eV energy without entropy = -444.28655013 energy(sigma->0) = -444.29883057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1785038E-01 (-0.7460123E-03) number of electron 325.9999803 magnetization augmentation part 9.1350673 magnetization Broyden mixing: rms(total) = 0.83774E-01 rms(broyden)= 0.83641E-01 rms(prec ) = 0.90948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0524 2.2067 2.2067 2.3253 2.3253 0.8953 0.8953 0.9755 0.9755 0.7777 0.7777 0.6440 0.6440 0.4735 0.4735 0.4812 0.4812 0.3323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36765.46592837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14517876 PAW double counting = 34816.44983090 -34146.81052057 entropy T*S EENTRO = -0.02328305 eigenvalues EBANDS = -2579.08421299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32282117 eV energy without entropy = -444.29953812 energy(sigma->0) = -444.31506015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1252732E-02 (-0.4827013E-03) number of electron 325.9999803 magnetization augmentation part 9.1209443 magnetization Broyden mixing: rms(total) = 0.11800E+00 rms(broyden)= 0.11795E+00 rms(prec ) = 0.12711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 2.1525 2.1525 2.4788 2.1134 0.9197 0.9197 1.1159 1.1159 0.9455 0.9455 0.6086 0.6086 0.4785 0.4785 0.5102 0.5203 0.5203 0.3217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36767.07000710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19063075 PAW double counting = 34848.25025798 -34178.61849868 entropy T*S EENTRO = -0.02516877 eigenvalues EBANDS = -2577.51489678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32156844 eV energy without entropy = -444.29639967 energy(sigma->0) = -444.31317885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6455531E-02 (-0.1890735E-02) number of electron 325.9999803 magnetization augmentation part 9.1431509 magnetization Broyden mixing: rms(total) = 0.49280E-01 rms(broyden)= 0.48967E-01 rms(prec ) = 0.52130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0257 2.1475 2.1475 2.4900 2.0368 1.2179 1.2179 0.9378 0.9378 0.9574 0.9574 0.6123 0.6123 0.4770 0.4770 0.5352 0.4818 0.4818 0.4338 0.3294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36768.61081835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24019101 PAW double counting = 34874.19480837 -34204.58227793 entropy T*S EENTRO = -0.01991217 eigenvalues EBANDS = -2576.00321800 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31511290 eV energy without entropy = -444.29520074 energy(sigma->0) = -444.30847552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.4343629E-02 (-0.1425521E-03) number of electron 325.9999804 magnetization augmentation part 9.1472694 magnetization Broyden mixing: rms(total) = 0.23423E-01 rms(broyden)= 0.23233E-01 rms(prec ) = 0.24822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0700 2.1077 2.1077 2.6276 2.4516 1.2331 1.2331 0.9681 0.9681 1.0077 1.0077 0.6599 0.6599 0.6831 0.6831 0.6590 0.4789 0.4789 0.5309 0.5309 0.3236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36769.58092618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27484893 PAW double counting = 34886.77308198 -34217.17460403 entropy T*S EENTRO = -0.01877574 eigenvalues EBANDS = -2575.05919565 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31945653 eV energy without entropy = -444.30068079 energy(sigma->0) = -444.31319795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1861590E-02 (-0.3097916E-04) number of electron 325.9999804 magnetization augmentation part 9.1497649 magnetization Broyden mixing: rms(total) = 0.18900E-01 rms(broyden)= 0.18847E-01 rms(prec ) = 0.19566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1256 2.9721 2.5558 2.1169 2.1169 1.6206 1.6206 0.9444 0.9444 1.1463 1.1463 0.8242 0.8242 0.6530 0.6530 0.4787 0.4787 0.6089 0.5120 0.5478 0.5478 0.3238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36770.68062776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28573655 PAW double counting = 34899.27423198 -34229.67449881 entropy T*S EENTRO = -0.01867442 eigenvalues EBANDS = -2573.97359982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32131812 eV energy without entropy = -444.30264370 energy(sigma->0) = -444.31509332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1829859E-02 (-0.1031323E-03) number of electron 325.9999804 magnetization augmentation part 9.1514326 magnetization Broyden mixing: rms(total) = 0.81769E-02 rms(broyden)= 0.79552E-02 rms(prec ) = 0.89624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 3.2805 2.1339 2.1339 2.5284 1.6733 1.6733 0.9472 0.9472 1.0106 1.0106 1.0582 1.0582 0.6671 0.6671 0.4792 0.4792 0.5913 0.5913 0.6093 0.5659 0.5261 0.3238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36772.39613475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33714600 PAW double counting = 34915.14811215 -34245.56842730 entropy T*S EENTRO = -0.01935895 eigenvalues EBANDS = -2572.29059929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32314798 eV energy without entropy = -444.30378903 energy(sigma->0) = -444.31669500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.5838088E-03 (-0.3510240E-04) number of electron 325.9999804 magnetization augmentation part 9.1529887 magnetization Broyden mixing: rms(total) = 0.20290E-01 rms(broyden)= 0.20236E-01 rms(prec ) = 0.22138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 2.1327 2.1327 2.5598 2.5598 2.7227 1.3021 1.3021 0.9484 0.9484 1.1706 1.0092 1.0092 0.6507 0.6507 0.7456 0.4788 0.4788 0.5920 0.5920 0.5354 0.5354 0.5055 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36773.07370527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35354562 PAW double counting = 34929.27779945 -34259.70535239 entropy T*S EENTRO = -0.02020051 eigenvalues EBANDS = -2571.62193286 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32373179 eV energy without entropy = -444.30353128 energy(sigma->0) = -444.31699829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) : 0.2706052E-03 (-0.2965231E-05) number of electron 325.9999804 magnetization augmentation part 9.1527207 magnetization Broyden mixing: rms(total) = 0.18094E-01 rms(broyden)= 0.18093E-01 rms(prec ) = 0.19866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 3.0066 3.0066 2.1190 2.1190 2.1862 1.6257 1.6257 0.9465 0.9465 1.0082 1.0082 0.9836 0.9836 0.6688 0.6688 0.7237 0.7237 0.4790 0.4790 0.5733 0.5733 0.5196 0.5757 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36773.15899563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35079814 PAW double counting = 34930.67609340 -34261.10333792 entropy T*S EENTRO = -0.02004819 eigenvalues EBANDS = -2571.53408514 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32346119 eV energy without entropy = -444.30341299 energy(sigma->0) = -444.31677845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.2840249E-04 (-0.4344987E-05) number of electron 325.9999804 magnetization augmentation part 9.1489036 magnetization Broyden mixing: rms(total) = 0.79745E-02 rms(broyden)= 0.79105E-02 rms(prec ) = 0.85793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2089 3.9349 2.1252 2.1252 2.5333 2.4075 2.4075 1.3076 1.3076 0.9470 0.9470 1.0312 1.0312 0.9154 0.9154 0.6590 0.6590 0.7888 0.4790 0.4790 0.5765 0.5765 0.6156 0.6110 0.5186 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36773.25611964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34670082 PAW double counting = 34922.10838620 -34252.53439839 entropy T*S EENTRO = -0.01933918 eigenvalues EBANDS = -2571.43483356 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32348959 eV energy without entropy = -444.30415041 energy(sigma->0) = -444.31704320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3881170E-03 (-0.6785052E-05) number of electron 325.9999804 magnetization augmentation part 9.1477473 magnetization Broyden mixing: rms(total) = 0.20263E-02 rms(broyden)= 0.18938E-02 rms(prec ) = 0.20503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2006 4.0997 2.1231 2.1231 2.5197 2.3022 2.3022 1.3135 1.3135 0.9465 0.9465 1.2469 1.0188 1.0188 0.8900 0.8900 0.6581 0.6581 0.4790 0.4790 0.6420 0.6420 0.5821 0.5821 0.5969 0.5184 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36773.33387388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34151299 PAW double counting = 34914.18143073 -34244.60413104 entropy T*S EENTRO = -0.01910349 eigenvalues EBANDS = -2571.35582718 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32387770 eV energy without entropy = -444.30477421 energy(sigma->0) = -444.31750987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.1335589E-03 (-0.9174920E-06) number of electron 325.9999804 magnetization augmentation part 9.1479761 magnetization Broyden mixing: rms(total) = 0.29227E-02 rms(broyden)= 0.29225E-02 rms(prec ) = 0.31744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2381 4.7317 2.1199 2.1199 2.2737 2.2737 2.2735 2.2735 0.9467 0.9467 1.1603 1.1603 1.0165 1.0165 1.1103 0.9303 0.9303 0.6594 0.6594 0.4790 0.4790 0.6452 0.6452 0.5773 0.5773 0.5803 0.5185 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36773.50404584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34398311 PAW double counting = 34913.54154157 -34243.96581738 entropy T*S EENTRO = -0.01915556 eigenvalues EBANDS = -2571.18663132 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32401126 eV energy without entropy = -444.30485570 energy(sigma->0) = -444.31762608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.5553822E-04 (-0.3601617E-06) number of electron 325.9999804 magnetization augmentation part 9.1484823 magnetization Broyden mixing: rms(total) = 0.38072E-02 rms(broyden)= 0.38055E-02 rms(prec ) = 0.41955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2942 5.6621 2.1226 2.1226 2.4253 2.4253 2.4658 2.2650 1.2727 1.2727 0.9464 0.9464 1.2876 1.0039 1.0039 0.9526 0.9526 0.9493 0.6588 0.6588 0.4790 0.4790 0.6487 0.6487 0.5788 0.5788 0.5882 0.5185 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36773.63391077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34283005 PAW double counting = 34912.89413217 -34243.31815795 entropy T*S EENTRO = -0.01920552 eigenvalues EBANDS = -2571.05586895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32406680 eV energy without entropy = -444.30486128 energy(sigma->0) = -444.31766496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2269783E-04 (-0.4963573E-06) number of electron 325.9999804 magnetization augmentation part 9.1476908 magnetization Broyden mixing: rms(total) = 0.11040E-02 rms(broyden)= 0.10778E-02 rms(prec ) = 0.12219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 5.9113 2.1236 2.1236 2.4449 2.4449 2.5495 2.5495 1.4181 1.4181 1.2346 1.2346 0.9464 0.9464 0.9958 0.9958 0.9113 0.9113 0.6594 0.6594 0.7999 0.4790 0.4790 0.6572 0.6572 0.5782 0.5782 0.5876 0.5185 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36773.66360752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33957868 PAW double counting = 34910.29060336 -34240.71335466 entropy T*S EENTRO = -0.01908642 eigenvalues EBANDS = -2571.02433709 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32408950 eV energy without entropy = -444.30500308 energy(sigma->0) = -444.31772736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.2217256E-04 (-0.3985585E-06) number of electron 325.9999804 magnetization augmentation part 9.1472628 magnetization Broyden mixing: rms(total) = 0.66588E-03 rms(broyden)= 0.63609E-03 rms(prec ) = 0.66582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 5.9787 2.1244 2.1244 2.6587 2.6587 2.4024 2.4024 1.5624 1.5624 1.2930 1.2930 0.9464 0.9464 0.9953 0.9953 0.9732 0.9732 0.8306 0.8306 0.6591 0.6591 0.4790 0.4790 0.6501 0.6501 0.5786 0.5786 0.5873 0.5185 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.58423996 -Hartree energ DENC = -36773.66912064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33848011 PAW double counting = 34909.02925305 -34239.45152869 entropy T*S EENTRO = -0.01902850 eigenvalues EBANDS = -2571.01828115 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32411167 eV energy without entropy = -444.30508317 energy(sigma->0) = -444.31776884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6798404E-05 (-0.1755171E-06) number of electron 325.9999804 magnetization augmentation part 9.1472628 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 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----------------------------------------------------------------------------------- 6.49904 7.77229 0.68520 0.001430 -0.002068 -0.001513 6.50133 9.75289 4.81896 0.002341 0.001037 0.011260 0.75081 7.77116 2.09183 0.000727 -0.000992 0.002354 0.75268 9.70069 3.44570 0.002882 0.008548 -0.009097 6.54947 13.70185 4.71964 -0.004543 -0.008756 -0.001388 0.79406 13.60796 3.34167 -0.010116 0.012467 -0.012461 6.50593 11.60444 0.70679 0.029653 0.036817 -0.027643 6.47192 5.80163 4.79039 -0.000305 -0.002865 0.003719 0.76137 11.60620 2.09073 0.005117 0.013987 0.016373 0.72417 5.78415 3.40462 0.001445 -0.003711 -0.003893 2.59150 16.64102 5.68327 0.145200 0.092865 -0.114788 6.50072 7.78778 6.11684 0.000453 0.000717 -0.003983 6.50711 9.70845 10.17610 -0.001138 0.000898 0.008661 0.75315 7.79453 7.51537 0.003803 0.003584 0.002710 0.76039 9.77026 8.80249 0.003046 0.019236 -0.013469 6.50486 13.60045 10.28182 0.057883 0.021087 -0.000719 0.75707 13.70804 8.91913 0.013939 -0.302441 0.158821 6.51315 11.75060 6.09549 0.005791 0.004284 0.022784 6.47235 5.78241 10.21593 -0.000850 -0.002471 0.004550 0.75758 11.76560 7.51039 0.002453 0.020898 0.015576 0.72510 5.80330 8.83231 0.002142 -0.004267 -0.003702 2.66654 7.77167 0.68568 0.000711 -0.000160 -0.001669 2.67206 9.74723 4.81453 -0.007012 0.029110 0.026014 4.58286 7.77119 2.09022 0.000369 -0.006451 0.000969 4.58894 9.69946 3.44406 -0.004681 0.003380 -0.008912 2.72062 13.66852 4.70083 -0.008587 -0.218344 -0.130005 4.63963 13.61833 3.34087 0.018149 -0.013370 -0.027530 2.68071 11.60224 0.71581 -0.008861 0.010965 -0.013319 2.64084 5.79766 4.78938 0.000659 0.000913 0.004287 4.59829 11.61059 2.09825 0.006067 0.012936 -0.008982 4.55639 5.78452 3.40316 0.001727 -0.003272 -0.002434 2.66788 7.78305 6.11665 0.004843 0.015211 -0.009014 2.67440 9.70956 10.18013 -0.001382 -0.002829 0.005189 4.58430 7.79157 7.51359 0.003063 0.005195 0.006714 4.59047 9.76502 8.80419 -0.003758 0.003076 -0.011217 2.66722 13.59136 10.29663 -0.018736 -0.014500 0.043374 4.57380 13.66372 8.92848 0.003647 -0.125025 0.082192 2.67763 11.74061 6.10392 -0.013408 0.001910 0.014785 2.64006 5.78183 10.21695 0.002201 -0.003141 0.004244 4.59709 11.75305 7.50542 -0.009618 -0.031559 -0.022725 4.55605 5.80167 8.83281 0.002249 -0.000801 -0.006403 4.61431 16.67871 8.04226 -0.068296 -0.043379 -0.014117 2.76893 15.03012 5.62240 -0.102219 -0.094823 0.100362 0.85562 14.93225 2.30008 -0.011660 0.000615 0.010299 2.55675 4.50069 5.86699 0.007262 0.000966 0.001383 0.63923 4.47555 2.34084 0.007036 -0.002182 -0.000902 2.77175 14.90911 0.50174 -0.009425 -0.001376 -0.001320 0.92833 15.12474 8.09976 -0.636048 0.803964 -0.259736 2.55545 4.47488 0.44530 0.007614 -0.001640 0.000270 0.64117 4.51354 7.74615 0.007419 -0.004745 -0.001377 6.49467 15.07217 5.65136 0.017746 0.002104 -0.001002 4.70476 14.92541 2.28339 -0.006895 0.004894 0.008333 6.38759 4.50642 5.86992 0.006221 -0.001811 0.000784 4.47252 4.47551 2.33977 0.006076 -0.001507 0.000497 6.60643 14.92495 0.48190 -0.020897 0.009738 -0.008591 4.53922 15.05316 8.04712 0.039990 0.017760 0.009055 6.38845 4.47614 0.44500 0.006471 -0.002033 -0.000138 4.47184 4.51133 7.74743 0.007440 -0.002262 -0.001023 0.09089 15.02500 1.64559 0.007390 -0.017422 0.017768 7.14858 4.42345 6.52208 -0.001995 0.001596 -0.003481 1.39830 4.38749 1.68899 -0.002656 0.002236 0.002272 2.00559 15.02646 1.14945 0.015556 -0.003277 -0.007485 0.18455 15.77568 7.97566 0.546101 -0.570775 0.160379 7.14668 4.38963 1.09832 -0.002405 0.002255 -0.004194 1.40288 4.42704 7.09548 -0.002225 -0.000117 0.002439 7.22254 15.72910 5.64114 -0.049011 -0.014825 -0.046333 3.93055 15.02621 1.63987 0.001876 -0.010527 0.023624 3.31689 4.41732 6.51983 -0.001472 0.003681 -0.003889 5.23096 4.38802 1.68700 -0.002898 0.003545 0.004392 5.84089 15.03045 1.13526 -0.004009 0.006612 0.005375 3.31445 4.38749 1.09743 -0.002546 0.003060 -0.002932 5.23343 4.42686 7.09615 -0.002225 0.000649 0.003227 3.49688 18.33932 6.93323 -0.033736 0.105711 0.007454 3.54872 17.30310 6.89506 0.041767 -0.089728 0.114955 6.16882 17.06094 7.81876 -0.111101 -0.018299 0.010463 2.89242 17.21718 4.22046 -0.055601 0.022969 0.165319 4.28548 17.24771 9.50022 0.064289 -0.034570 -0.053901 1.01982 16.95835 5.91036 0.000339 -0.034109 -0.120122 3.31891 20.06896 7.15453 0.059089 0.056429 -0.067541 4.37532 19.73749 5.92227 0.048641 0.328523 -0.050278 ----------------------------------------------------------------------------------- total drift: -0.015484 0.003087 -0.016240 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3241184709 eV energy without entropy= -444.3050962932 energy(sigma->0) = -444.31777775 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.724 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.717 5 0.704 0.924 0.163 1.792 6 0.709 0.927 0.150 1.786 7 0.725 0.938 0.059 1.722 8 0.706 0.915 0.148 1.769 9 0.725 0.938 0.059 1.722 10 0.706 0.917 0.148 1.771 11 0.628 0.957 0.486 2.071 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 0.724 0.922 0.060 1.706 16 0.710 0.927 0.151 1.787 17 0.705 0.927 0.168 1.800 18 0.726 0.919 0.055 1.700 19 0.706 0.918 0.148 1.772 20 0.726 0.915 0.055 1.696 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 0.932 0.062 1.718 26 0.704 0.922 0.169 1.794 27 0.710 0.927 0.152 1.788 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.939 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.930 0.152 1.791 37 0.704 0.922 0.169 1.795 38 0.725 0.919 0.055 1.699 39 0.706 0.918 0.148 1.772 40 0.724 0.919 0.056 1.699 41 0.706 0.916 0.148 1.770 42 0.627 0.953 0.484 2.065 43 1.236 2.982 0.005 4.223 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 4.187 47 1.247 2.935 0.009 4.191 48 1.245 2.937 0.009 4.191 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.244 2.941 0.010 4.195 52 1.247 2.936 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.934 0.009 4.190 56 1.236 2.979 0.005 4.220 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 0.142 0.005 0.000 0.147 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.004 0.000 0.150 74 0.960 2.271 0.008 3.239 75 1.472 3.752 0.005 5.229 76 1.474 3.748 0.006 5.228 77 1.474 3.749 0.006 5.229 78 1.472 3.755 0.005 5.231 79 1.503 3.556 0.003 5.062 80 1.504 3.550 0.003 5.058 -------------------------------------------------- tot 61.82 110.40 5.01 177.23 total amount of memory used by VASP MPI-rank0 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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): 829.886 User time (sec): 827.831 System time (sec): 2.056 Elapsed time (sec): 830.002 Maximum memory used (kb): 1607872. Average memory used (kb): N/A Minor page faults: 196550 Major page faults: 0 Voluntary context switches: 8491