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 17:25:25 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 1.65 27 2.35 6 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.35 9 2.36 7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 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 2.37 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.345 0.657 0.521- 76 1.60 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 12 2.37 32 2.37 21 2.39 15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.099 0.541 0.822- 48 1.64 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.37 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 38 2.37 15 2.38 17 2.40 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.064- 33 2.36 24 2.37 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 2.37 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 0.356 0.539 0.433- 43 1.66 27 2.35 6 2.35 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35 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 2.35 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 0.349 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 2.39 38 0.349 0.464 0.564- 40 2.37 23 2.37 20 2.37 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.464 0.693- 38 2.37 35 2.37 18 2.37 37 2.39 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 0.114 0.596 0.743- 63 1.02 17 1.64 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.65 52 0.613 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 1.68 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 0.013 0.622 0.741- 48 1.02 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 0.635- 73 1.04 11 1.69 42 1.69 75 0.807 0.672 0.722- 42 1.61 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.671 0.536- 11 1.62 79 0.423 0.794 0.666- 80 1.63 80 0.579 0.795 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) 0.847883510 0.306666640 0.063461180 0.848070540 0.385055770 0.444807130 0.097729770 0.306698890 0.193172950 0.097986000 0.382975600 0.318075560 0.853402320 0.540753420 0.435057300 0.103186110 0.537223180 0.308851220 0.849600720 0.458183850 0.064696540 0.844315920 0.228862040 0.441989380 0.099156710 0.458273830 0.193164810 0.094356250 0.228206750 0.314190390 0.345029350 0.657072070 0.521285410 0.847798410 0.307323660 0.564280390 0.849061420 0.383066750 0.939004290 0.097946040 0.307423490 0.693056800 0.098978280 0.385354670 0.812109780 0.849899100 0.536993870 0.948626040 0.098817430 0.541017200 0.822020910 0.849764040 0.463910430 0.563310860 0.844267280 0.228116430 0.942731990 0.098679860 0.464164890 0.693201570 0.094296290 0.228868180 0.814956840 0.347707900 0.306623330 0.063515430 0.348258120 0.385011310 0.444581050 0.597758660 0.306571560 0.192984180 0.598380090 0.382826580 0.317769560 0.355531710 0.538865070 0.432770640 0.605454890 0.536896900 0.307143040 0.348658970 0.457901980 0.065630650 0.344468450 0.228793680 0.441950270 0.599820780 0.458005770 0.192291660 0.594403230 0.228117670 0.314041330 0.348047870 0.307283350 0.564217580 0.348501430 0.383036020 0.939265350 0.597903330 0.307430030 0.693299080 0.598721560 0.385229520 0.812628100 0.347217870 0.536562320 0.950266900 0.596733020 0.538855010 0.824767830 0.349012200 0.463505940 0.564030970 0.344134470 0.228061860 0.942819680 0.599491710 0.463577390 0.692528380 0.594207590 0.228865200 0.815077440 0.604429500 0.657734920 0.741233530 0.363258970 0.593045270 0.517999610 0.111365700 0.589565520 0.213042210 0.333535910 0.177652240 0.541557110 0.083321150 0.176553770 0.216012490 0.360963200 0.588574770 0.046110130 0.114387390 0.595715690 0.742559140 0.333270470 0.176440750 0.041070910 0.083510840 0.177861850 0.714953430 0.842901050 0.595621740 0.517545900 0.613480190 0.588911840 0.210771450 0.833448300 0.177777360 0.541740720 0.583461400 0.176432730 0.215946580 0.861711200 0.589236610 0.044347400 0.591962560 0.593670350 0.743004380 0.833498230 0.176517130 0.041034810 0.583449290 0.177879220 0.715030560 0.011673890 0.593011970 0.152742520 0.932737040 0.174520320 0.601905320 0.182306180 0.173110490 0.155831150 0.261470850 0.593156680 0.106037030 0.013252810 0.621676910 0.740907760 0.932412820 0.173175220 0.101323260 0.182850970 0.174541070 0.654861070 0.939891510 0.620890300 0.517911790 0.512433910 0.592846810 0.151663850 0.432756080 0.174384390 0.601759400 0.682399310 0.173040570 0.155707500 0.761930550 0.593273840 0.104712120 0.432275040 0.173039030 0.101260230 0.682800450 0.174607990 0.654926780 0.457888370 0.724637940 0.640068220 0.467992890 0.683758740 0.634550010 0.806842000 0.672240430 0.721683610 0.390687620 0.680288230 0.388040700 0.562324240 0.681159480 0.874617630 0.139827630 0.670634780 0.536444670 0.423466080 0.793560220 0.666190210 0.579227890 0.795455030 0.563515670 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) 0.84788351 0.30666664 0.06346118 0.84807054 0.38505577 0.44480713 0.09772977 0.30669889 0.19317295 0.09798600 0.38297560 0.31807556 0.85340232 0.54075342 0.43505730 0.10318611 0.53722318 0.30885122 0.84960072 0.45818385 0.06469654 0.84431592 0.22886204 0.44198938 0.09915671 0.45827383 0.19316481 0.09435625 0.22820675 0.31419039 0.34502935 0.65707207 0.52128541 0.84779841 0.30732366 0.56428039 0.84906142 0.38306675 0.93900429 0.09794604 0.30742349 0.69305680 0.09897828 0.38535467 0.81210978 0.84989910 0.53699387 0.94862604 0.09881743 0.54101720 0.82202091 0.84976404 0.46391043 0.56331086 0.84426728 0.22811643 0.94273199 0.09867986 0.46416489 0.69320157 0.09429629 0.22886818 0.81495684 0.34770790 0.30662333 0.06351543 0.34825812 0.38501131 0.44458105 0.59775866 0.30657156 0.19298418 0.59838009 0.38282658 0.31776956 0.35553171 0.53886507 0.43277064 0.60545489 0.53689690 0.30714304 0.34865897 0.45790198 0.06563065 0.34446845 0.22879368 0.44195027 0.59982078 0.45800577 0.19229166 0.59440323 0.22811767 0.31404133 0.34804787 0.30728335 0.56421758 0.34850143 0.38303602 0.93926535 0.59790333 0.30743003 0.69329908 0.59872156 0.38522952 0.81262810 0.34721787 0.53656232 0.95026690 0.59673302 0.53885501 0.82476783 0.34901220 0.46350594 0.56403097 0.34413447 0.22806186 0.94281968 0.59949171 0.46357739 0.69252838 0.59420759 0.22886520 0.81507744 0.60442950 0.65773492 0.74123353 0.36325897 0.59304527 0.51799961 0.11136570 0.58956552 0.21304221 0.33353591 0.17765224 0.54155711 0.08332115 0.17655377 0.21601249 0.36096320 0.58857477 0.04611013 0.11438739 0.59571569 0.74255914 0.33327047 0.17644075 0.04107091 0.08351084 0.17786185 0.71495343 0.84290105 0.59562174 0.51754590 0.61348019 0.58891184 0.21077145 0.83344830 0.17777736 0.54174072 0.58346140 0.17643273 0.21594658 0.86171120 0.58923661 0.04434740 0.59196256 0.59367035 0.74300438 0.83349823 0.17651713 0.04103481 0.58344929 0.17787922 0.71503056 0.01167389 0.59301197 0.15274252 0.93273704 0.17452032 0.60190532 0.18230618 0.17311049 0.15583115 0.26147085 0.59315668 0.10603703 0.01325281 0.62167691 0.74090776 0.93241282 0.17317522 0.10132326 0.18285097 0.17454107 0.65486107 0.93989151 0.62089030 0.51791179 0.51243391 0.59284681 0.15166385 0.43275608 0.17438439 0.60175940 0.68239931 0.17304057 0.15570750 0.76193055 0.59327384 0.10471212 0.43227504 0.17303903 0.10126023 0.68280045 0.17460799 0.65492678 0.45788837 0.72463794 0.64006822 0.46799289 0.68375874 0.63455001 0.80684200 0.67224043 0.72168361 0.39068762 0.68028823 0.38804070 0.56232424 0.68115948 0.87461763 0.13982763 0.67063478 0.53644467 0.42346608 0.79356022 0.66619021 0.57922789 0.79545503 0.56351567 position of ions in cartesian coordinates (Angst): 6.49741613 7.76670066 0.68774531 6.49884936 9.75199944 4.82049052 0.74891300 7.76751743 2.09346548 0.75087652 9.69931664 3.44706754 6.53970732 13.69522927 4.71482907 0.79072548 13.60582170 3.34710097 6.51057528 11.60405582 0.70113323 6.47007733 5.79620580 4.78995383 0.75984778 11.60633467 2.09337727 0.72306138 5.77960979 3.40496295 2.64399441 16.64113866 5.64930552 6.49676400 7.78334048 6.11525330 6.50644257 9.70162512 10.17623363 0.75057030 7.78586879 7.51083674 0.75848046 9.75956944 8.80104483 6.51286179 13.60001415 10.28050704 0.75724785 13.70190981 8.90845433 6.51182681 11.74908833 6.10474625 6.46970459 5.77732233 10.21663169 0.75619364 11.75553284 7.51240565 0.72260190 5.79636130 8.83189916 2.66452041 7.76560378 0.68833323 2.66873680 9.75087344 4.81804043 4.58068439 7.76429264 2.09141973 4.58544647 9.69554253 3.44375134 2.72447505 13.64740454 4.69004795 4.63966137 13.59755827 3.32858898 2.67180855 11.59691713 0.71125642 2.63969618 5.79447450 4.78952998 4.59648662 11.59954573 2.08391472 4.55497139 5.77735373 3.40334754 2.66712563 7.78231958 6.11457261 2.67060131 9.70084685 10.17906281 4.58179301 7.78603443 7.51346239 4.58806319 9.75639987 8.80666200 2.66076526 13.58908463 10.29828946 4.57282481 13.64714975 8.93822341 2.67451539 11.73884414 6.11255027 2.63713686 5.77594028 10.21758201 4.59396492 11.74065369 7.50511011 4.55347218 5.79628583 8.83320614 4.63180370 16.65792613 8.03294049 2.78368981 15.01958312 5.61369645 0.85340650 14.93145427 2.30879382 2.55591903 4.49925616 5.86899521 0.63849830 4.47143609 2.34098352 2.76609710 14.90636234 0.49970747 0.87656201 15.08721471 8.04730647 2.55388494 4.46857372 0.44509613 0.63995192 4.50456479 7.74813621 6.45923504 15.08483531 5.60877948 4.70116004 14.91489904 2.28418500 6.38679767 4.50242497 5.87098504 4.47112305 4.46837061 2.34026923 6.60337910 14.92312423 0.48060430 4.53626829 15.03541402 8.05213165 6.38718029 4.47050814 0.44470491 4.47103025 4.50500470 7.74897209 0.08945819 15.01873975 1.65531040 7.14765721 4.41993653 6.52300445 1.39703049 4.38423089 1.68878269 2.00367727 15.02240471 1.14915086 0.10155761 15.74471376 8.02941003 7.14517268 4.38587026 1.09806651 1.40120527 4.42046205 7.09689968 7.20248263 15.72479192 5.61274473 3.92683230 15.01455688 1.64362058 3.31625312 4.41649394 6.52142308 5.22929415 4.38246008 1.68744266 5.83875000 15.02537193 1.13479247 3.31256686 4.38242108 1.09738344 5.23236813 4.42215688 7.09761180 3.50884437 18.35232540 6.93658572 3.58627632 17.31701060 6.87678344 6.18291093 17.02529558 7.82107292 2.99387830 17.22911577 4.20529796 4.30914688 17.25118122 9.47845866 1.07151311 16.98463057 5.81359036 3.24506292 20.09786484 7.21967652 4.43868124 20.14585318 6.10696583 -------------------------------------------------------------------------------------------------------- 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 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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 2356 Maximum index for augmentation-charges 4214 (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) : 0.2088308E+04 (-0.1160624E+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 = 21730.14940355 -Hartree energ DENC = -35913.97541889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67348644 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00438935 eigenvalues EBANDS = -537.63135501 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.30785832 eV energy without entropy = 2088.30346897 energy(sigma->0) = 2088.30639521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2228819E+04 (-0.2139751E+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 = 21730.14940355 -Hartree energ DENC = -35913.97541889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67348644 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00659381 eigenvalues EBANDS = -2766.45268099 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.51126320 eV energy without entropy = -140.51785701 energy(sigma->0) = -140.51346114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3212884E+03 (-0.3175884E+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 = 21730.14940355 -Hartree energ DENC = -35913.97541889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67348644 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00020207 eigenvalues EBANDS = -3087.73423959 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.79961768 eV energy without entropy = -461.79941561 energy(sigma->0) = -461.79955033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1358249E+02 (-0.1335034E+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 = 21730.14940355 -Hartree energ DENC = -35913.97541889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67348644 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01656376 eigenvalues EBANDS = -3101.30036667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.38210645 eV energy without entropy = -475.36554269 energy(sigma->0) = -475.37658520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4899070E+00 (-0.4896284E+00) number of electron 325.9999963 magnetization augmentation part 12.3558575 magnetization Broyden mixing: rms(total) = 0.43473E+01 rms(broyden)= 0.43443E+01 rms(prec ) = 0.45541E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -35913.97541889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67348644 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01912454 eigenvalues EBANDS = -3101.78771285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.87201340 eV energy without entropy = -475.85288886 energy(sigma->0) = -475.86563856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1798159E+02 (-0.2050457E+02) number of electron 325.9999926 magnetization augmentation part 7.8726921 magnetization Broyden mixing: rms(total) = 0.41079E+01 rms(broyden)= 0.41060E+01 rms(prec ) = 0.45042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5406 0.5406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36297.59005500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.06254143 PAW double counting = 19971.12091711 -19302.77636958 entropy T*S EENTRO = 0.03276267 eigenvalues EBANDS = -2720.77149584 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.89042146 eV energy without entropy = -457.92318413 energy(sigma->0) = -457.90134235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.7602734E+01 (-0.4203088E+01) number of electron 325.9999982 magnetization augmentation part 9.4182436 magnetization Broyden mixing: rms(total) = 0.20040E+01 rms(broyden)= 0.20015E+01 rms(prec ) = 0.21024E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7722 1.1563 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36339.89668334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.42812551 PAW double counting = 23612.49679657 -22942.08522454 entropy T*S EENTRO = -0.02938534 eigenvalues EBANDS = -2671.23259373 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.28768712 eV energy without entropy = -450.25830177 energy(sigma->0) = -450.27789200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.4566706E+01 (-0.8158321E+00) number of electron 325.9999978 magnetization augmentation part 9.5092082 magnetization Broyden mixing: rms(total) = 0.11361E+01 rms(broyden)= 0.11360E+01 rms(prec ) = 0.12356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1183 0.4251 0.9371 1.9927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36384.48376518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.01002238 PAW double counting = 29074.41374530 -28404.78845042 entropy T*S EENTRO = -0.02358028 eigenvalues EBANDS = -2625.88023064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72098109 eV energy without entropy = -445.69740082 energy(sigma->0) = -445.71312100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2028 total energy-change (2. order) :-0.6084306E+00 (-0.2119877E+01) number of electron 325.9999949 magnetization augmentation part 8.8887096 magnetization Broyden mixing: rms(total) = 0.98630E+00 rms(broyden)= 0.97857E+00 rms(prec ) = 0.10253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9172 1.9977 0.9661 0.3937 0.3113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36420.04559078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39488160 PAW double counting = 34737.96743864 -34069.39688538 entropy T*S EENTRO = 0.02927983 eigenvalues EBANDS = -2596.30981330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.32941164 eV energy without entropy = -446.35869147 energy(sigma->0) = -446.33917159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5114969E+00 (-0.1488187E+00) number of electron 325.9999953 magnetization augmentation part 8.9045347 magnetization Broyden mixing: rms(total) = 0.84316E+00 rms(broyden)= 0.84278E+00 rms(prec ) = 0.87965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 1.8669 0.9534 0.4354 0.7405 0.7405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36420.48975357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54130993 PAW double counting = 34883.39998159 -34214.63365983 entropy T*S EENTRO = 0.03733388 eigenvalues EBANDS = -2595.70440450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81791475 eV energy without entropy = -445.85524862 energy(sigma->0) = -445.83035937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.7037873E+00 (-0.4920318E-01) number of electron 325.9999953 magnetization augmentation part 8.9271113 magnetization Broyden mixing: rms(total) = 0.64067E+00 rms(broyden)= 0.64064E+00 rms(prec ) = 0.68248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2095 2.1014 2.1014 0.4478 1.0248 0.9324 0.6490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36414.96439383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14480733 PAW double counting = 34314.36692220 -33645.10894071 entropy T*S EENTRO = 0.00339144 eigenvalues EBANDS = -2600.58719166 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11412748 eV energy without entropy = -445.11751892 energy(sigma->0) = -445.11525796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.9109161E-01 (-0.4551912E+00) number of electron 325.9999990 magnetization augmentation part 9.7382564 magnetization Broyden mixing: rms(total) = 0.14477E+01 rms(broyden)= 0.14373E+01 rms(prec ) = 0.15740E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0003 2.2395 1.2676 1.0811 0.8167 0.8167 0.4260 0.3546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36422.52034440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.13384770 PAW double counting = 34031.61079840 -33361.69728317 entropy T*S EENTRO = 0.02335228 eigenvalues EBANDS = -2593.60468443 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02303587 eV energy without entropy = -445.04638815 energy(sigma->0) = -445.03081996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.6487334E+00 (-0.5713890E+00) number of electron 325.9999955 magnetization augmentation part 9.0025882 magnetization Broyden mixing: rms(total) = 0.34745E+00 rms(broyden)= 0.31670E+00 rms(prec ) = 0.36066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0261 2.4642 0.9621 0.9621 1.1296 1.1296 0.8654 0.4406 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36420.58148420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92333688 PAW double counting = 34624.86224998 -33955.20934573 entropy T*S EENTRO = 0.01462767 eigenvalues EBANDS = -2595.41496480 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37430245 eV energy without entropy = -444.38893012 energy(sigma->0) = -444.37917834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1374881E+00 (-0.1836529E-01) number of electron 325.9999955 magnetization augmentation part 8.9732590 magnetization Broyden mixing: rms(total) = 0.33653E+00 rms(broyden)= 0.33531E+00 rms(prec ) = 0.37928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 2.3988 1.0093 1.0093 1.1683 1.1683 0.8618 0.4332 0.5509 0.2848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36425.94223922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07934459 PAW double counting = 34906.07710831 -34236.51195851 entropy T*S EENTRO = 0.02027922 eigenvalues EBANDS = -2590.26560267 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51179052 eV energy without entropy = -444.53206975 energy(sigma->0) = -444.51855027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1069597E+00 (-0.2652914E-02) number of electron 325.9999956 magnetization augmentation part 9.0094345 magnetization Broyden mixing: rms(total) = 0.26931E+00 rms(broyden)= 0.26930E+00 rms(prec ) = 0.30601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9710 2.3979 1.2570 1.2570 0.9974 0.9974 0.8120 0.4401 0.6405 0.6405 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36428.14914899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04146454 PAW double counting = 34878.51535254 -34208.91523768 entropy T*S EENTRO = 0.00011446 eigenvalues EBANDS = -2587.92865343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40483081 eV energy without entropy = -444.40494527 energy(sigma->0) = -444.40486897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.4272769E-01 (-0.1019517E-02) number of electron 325.9999959 magnetization augmentation part 9.0817340 magnetization Broyden mixing: rms(total) = 0.12802E+00 rms(broyden)= 0.12713E+00 rms(prec ) = 0.14684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 2.3961 1.3827 1.3827 1.0863 1.0863 0.7920 0.7920 0.7583 0.4384 0.5991 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36430.68504857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04711066 PAW double counting = 34879.30921684 -34209.70062286 entropy T*S EENTRO = -0.02716240 eigenvalues EBANDS = -2585.33687455 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36210312 eV energy without entropy = -444.33494072 energy(sigma->0) = -444.35304898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1126469E-01 (-0.4260647E-03) number of electron 325.9999959 magnetization augmentation part 9.0789240 magnetization Broyden mixing: rms(total) = 0.13514E+00 rms(broyden)= 0.13511E+00 rms(prec ) = 0.15474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1036 2.5985 1.6559 1.6559 1.7419 0.8912 0.8912 0.7529 0.7529 0.8719 0.7195 0.4392 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36432.60926244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09129440 PAW double counting = 34908.15936600 -34238.56564252 entropy T*S EENTRO = -0.02586207 eigenvalues EBANDS = -2583.45453893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37336780 eV energy without entropy = -444.34750573 energy(sigma->0) = -444.36474711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.7723409E-02 (-0.2384226E-01) number of electron 325.9999963 magnetization augmentation part 9.1605323 magnetization Broyden mixing: rms(total) = 0.60922E-01 rms(broyden)= 0.56792E-01 rms(prec ) = 0.62601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1098 2.4567 2.4567 1.5939 1.5939 0.9047 0.9047 0.9311 0.9311 0.7072 0.7072 0.4397 0.5293 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36440.72890123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24095655 PAW double counting = 35000.02259901 -34330.45370689 entropy T*S EENTRO = -0.01942035 eigenvalues EBANDS = -2575.45844924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36564440 eV energy without entropy = -444.34622404 energy(sigma->0) = -444.35917094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1014135E-01 (-0.5687044E-03) number of electron 325.9999963 magnetization augmentation part 9.1547688 magnetization Broyden mixing: rms(total) = 0.34185E-01 rms(broyden)= 0.34127E-01 rms(prec ) = 0.37773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0819 2.4883 2.4883 1.5771 1.5771 1.0217 1.0217 0.8995 0.8995 0.6804 0.6804 0.5505 0.5505 0.4391 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36441.33324486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22538286 PAW double counting = 34978.02014547 -34308.44521721 entropy T*S EENTRO = -0.01867605 eigenvalues EBANDS = -2574.85545371 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37578575 eV energy without entropy = -444.35710970 energy(sigma->0) = -444.36956040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.2899119E-03 (-0.6724594E-04) number of electron 325.9999963 magnetization augmentation part 9.1502525 magnetization Broyden mixing: rms(total) = 0.21713E-01 rms(broyden)= 0.21704E-01 rms(prec ) = 0.24417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 2.5143 2.5143 1.4982 1.4982 1.5450 0.9515 0.9515 0.9927 0.9081 0.9081 0.6976 0.6976 0.4395 0.5536 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36441.93464473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23784427 PAW double counting = 34980.54454777 -34310.97184569 entropy T*S EENTRO = -0.01877612 eigenvalues EBANDS = -2574.26389910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37549584 eV energy without entropy = -444.35671972 energy(sigma->0) = -444.36923713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1396591E-02 (-0.4519017E-04) number of electron 325.9999963 magnetization augmentation part 9.1489161 magnetization Broyden mixing: rms(total) = 0.17531E-01 rms(broyden)= 0.17528E-01 rms(prec ) = 0.19993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1710 2.5557 2.5557 1.8374 1.8374 1.4486 1.4486 0.9235 0.9235 0.8474 0.8474 0.8438 0.6959 0.6959 0.4394 0.2718 0.5643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36443.24886360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26291344 PAW double counting = 34974.33179040 -34304.75612816 entropy T*S EENTRO = -0.01882334 eigenvalues EBANDS = -2572.97905892 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37689243 eV energy without entropy = -444.35806908 energy(sigma->0) = -444.37061798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.4836941E-03 (-0.2282825E-04) number of electron 325.9999962 magnetization augmentation part 9.1457899 magnetization Broyden mixing: rms(total) = 0.11888E-01 rms(broyden)= 0.11858E-01 rms(prec ) = 0.13370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 2.8889 2.7277 1.9754 1.9754 1.3640 1.3640 0.9145 0.9145 0.8081 0.8081 0.2718 0.6834 0.6834 0.4394 0.8522 0.7343 0.5539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36443.55058625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26316143 PAW double counting = 34961.99078343 -34292.40829550 entropy T*S EENTRO = -0.01907600 eigenvalues EBANDS = -2572.68464099 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37737612 eV energy without entropy = -444.35830012 energy(sigma->0) = -444.37101745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.6300552E-03 (-0.6014967E-05) number of electron 325.9999963 magnetization augmentation part 9.1472562 magnetization Broyden mixing: rms(total) = 0.14687E-01 rms(broyden)= 0.14687E-01 rms(prec ) = 0.16451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1963 2.7933 2.5483 2.0677 2.0677 1.6091 1.1605 1.1605 0.9604 0.9604 0.9236 0.9236 0.8448 0.8448 0.6969 0.6969 0.4394 0.2718 0.5631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36443.85394667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26056304 PAW double counting = 34955.16135132 -34285.57681873 entropy T*S EENTRO = -0.01899366 eigenvalues EBANDS = -2572.38143923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37800618 eV energy without entropy = -444.35901252 energy(sigma->0) = -444.37167496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1818044E-03 (-0.1458140E-04) number of electron 325.9999962 magnetization augmentation part 9.1431149 magnetization Broyden mixing: rms(total) = 0.39033E-02 rms(broyden)= 0.37218E-02 rms(prec ) = 0.41820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1658 2.8924 2.4231 2.0651 2.0651 1.3819 1.3819 1.2830 0.9514 0.9514 0.9558 0.9558 0.2718 0.6928 0.6928 0.7344 0.7344 0.7148 0.4394 0.5634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36444.05582711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26262862 PAW double counting = 34953.26014548 -34283.67636843 entropy T*S EENTRO = -0.01962286 eigenvalues EBANDS = -2572.18042143 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37818798 eV energy without entropy = -444.35856513 energy(sigma->0) = -444.37164703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3224149E-03 (-0.4508380E-05) number of electron 325.9999962 magnetization augmentation part 9.1413779 magnetization Broyden mixing: rms(total) = 0.18147E-02 rms(broyden)= 0.17402E-02 rms(prec ) = 0.19794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2146 3.2637 2.5447 2.1485 2.1485 1.6132 1.6132 1.0060 1.0060 0.9337 0.9337 0.8988 0.8988 0.9456 0.9456 0.6943 0.6943 0.7298 0.2718 0.4394 0.5635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36444.25130185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26721778 PAW double counting = 34955.36852182 -34285.78648555 entropy T*S EENTRO = -0.01981241 eigenvalues EBANDS = -2571.98792794 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37851040 eV energy without entropy = -444.35869798 energy(sigma->0) = -444.37190626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3349918E-03 (-0.6716971E-05) number of electron 325.9999962 magnetization augmentation part 9.1410242 magnetization Broyden mixing: rms(total) = 0.10790E-02 rms(broyden)= 0.10755E-02 rms(prec ) = 0.12682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2377 3.1113 2.7395 2.1833 2.1833 1.7200 1.7200 1.2610 1.2610 0.9775 0.9775 0.8979 0.8979 0.8414 0.8414 0.8570 0.8570 0.6951 0.6951 0.2718 0.4394 0.5630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36444.60949111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26969158 PAW double counting = 34955.48231164 -34285.89986353 entropy T*S EENTRO = -0.01981561 eigenvalues EBANDS = -2571.63295610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37884539 eV energy without entropy = -444.35902978 energy(sigma->0) = -444.37224019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.1627976E-03 (-0.3352530E-05) number of electron 325.9999962 magnetization augmentation part 9.1412526 magnetization Broyden mixing: rms(total) = 0.16389E-02 rms(broyden)= 0.16384E-02 rms(prec ) = 0.17935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 4.7153 2.5849 2.5849 2.1338 2.1338 1.4439 1.4439 0.9768 0.9768 0.9285 0.9285 0.9777 0.9777 0.8807 0.8807 0.8695 0.6955 0.6955 0.2718 0.4394 0.7194 0.5632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36444.80293547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27033741 PAW double counting = 34955.45638459 -34285.87359301 entropy T*S EENTRO = -0.01980732 eigenvalues EBANDS = -2571.44067215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37900819 eV energy without entropy = -444.35920087 energy(sigma->0) = -444.37240575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.7320461E-04 (-0.1755735E-05) number of electron 325.9999962 magnetization augmentation part 9.1408553 magnetization Broyden mixing: rms(total) = 0.76768E-03 rms(broyden)= 0.76216E-03 rms(prec ) = 0.81803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 5.4169 2.4855 2.4855 2.1723 2.1723 1.4004 1.4004 1.1074 1.1074 0.9393 0.9393 0.2718 0.9129 0.9129 0.4394 0.9254 0.9254 0.8616 0.6939 0.6939 0.7429 0.7429 0.5632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36444.97150748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27225584 PAW double counting = 34955.89046954 -34286.30842551 entropy T*S EENTRO = -0.01987215 eigenvalues EBANDS = -2571.27327939 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37908139 eV energy without entropy = -444.35920924 energy(sigma->0) = -444.37245734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1360638E-04 (-0.1632031E-05) number of electron 325.9999962 magnetization augmentation part 9.1407353 magnetization Broyden mixing: rms(total) = 0.75893E-03 rms(broyden)= 0.75450E-03 rms(prec ) = 0.80742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 5.6359 2.5977 2.5977 2.2285 2.2285 1.4841 1.4841 1.0461 1.0461 0.9250 0.9250 0.9964 0.9964 0.2718 0.4394 0.6953 0.6953 0.8467 0.8467 0.9274 0.9274 0.8813 0.7300 0.5632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36444.98821661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27147876 PAW double counting = 34955.15463258 -34285.57238180 entropy T*S EENTRO = -0.01991247 eigenvalues EBANDS = -2571.25597321 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37909500 eV energy without entropy = -444.35918252 energy(sigma->0) = -444.37245751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1495862E-04 (-0.2348232E-06) number of electron 325.9999962 magnetization augmentation part 9.1408484 magnetization Broyden mixing: rms(total) = 0.51158E-03 rms(broyden)= 0.51155E-03 rms(prec ) = 0.54958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 6.5090 2.6517 2.1884 2.1884 2.0242 2.0242 1.5950 1.5950 1.0379 1.0379 0.9282 0.9282 0.9423 0.9423 0.2718 0.9603 0.9603 0.4394 0.6948 0.6948 0.8168 0.8168 0.8057 0.8057 0.5632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36445.00520295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27080846 PAW double counting = 34954.71921380 -34285.13636440 entropy T*S EENTRO = -0.01989885 eigenvalues EBANDS = -2571.23894378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37910996 eV energy without entropy = -444.35921111 energy(sigma->0) = -444.37247701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1780143E-04 (-0.2531291E-06) number of electron 325.9999962 magnetization augmentation part 9.1413829 magnetization Broyden mixing: rms(total) = 0.70458E-03 rms(broyden)= 0.69707E-03 rms(prec ) = 0.78279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 6.8300 2.7009 2.7009 2.1433 2.1433 2.0673 1.6125 1.6125 1.0389 1.0389 0.9373 0.9373 1.0238 1.0238 0.2718 0.4394 0.9726 0.9726 0.6949 0.6949 0.8430 0.8430 0.8842 0.8098 0.8098 0.5632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36445.01849768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26966526 PAW double counting = 34954.12429936 -34284.54064178 entropy T*S EENTRO = -0.01982398 eigenvalues EBANDS = -2571.22540668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37912776 eV energy without entropy = -444.35930378 energy(sigma->0) = -444.37251976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.9014944E-05 (-0.4993411E-07) number of electron 325.9999962 magnetization augmentation part 9.1413829 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21730.14940355 -Hartree energ DENC = -36445.02518066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26996223 PAW double counting = 34954.50459294 -34284.92108479 entropy T*S EENTRO = -0.01985688 eigenvalues EBANDS = -2571.21884737 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37913677 eV energy without entropy = -444.35927989 energy(sigma->0) = -444.37251781 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.607E-03 -.499E-02 ----------------------------------------------------------------------------------------------- -.744E+02 0.409E+01 -.396E-01 0.284E-13 -.205E-11 0.369E-12 0.743E+02 -.409E+01 0.210E-01 0.934E-03 -.402E-01 0.120E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49742 7.76670 0.68775 -0.000000 0.008036 -0.006796 6.49885 9.75200 4.82049 -0.003305 0.010251 0.002227 0.74891 7.76752 2.09347 0.002505 0.007375 0.011647 0.75088 9.69932 3.44707 -0.004497 0.005078 -0.000940 6.53971 13.69523 4.71483 0.002712 -0.133309 -0.068148 0.79073 13.60582 3.34710 -0.016842 -0.037792 0.008064 6.51058 11.60406 0.70113 0.010561 -0.004873 -0.005802 6.47008 5.79621 4.78995 0.002497 0.006455 -0.004740 0.75985 11.60633 2.09338 -0.011660 -0.012690 0.000485 0.72306 5.77961 3.40496 -0.000433 0.005732 0.009010 2.64399 16.64114 5.64931 0.046608 -0.020122 -0.031491 6.49676 7.78334 6.11525 0.001109 0.002748 -0.006004 6.50644 9.70163 10.17623 0.004049 0.015212 0.006039 0.75057 7.78587 7.51084 0.004122 0.005883 0.013119 0.75848 9.75957 8.80104 -0.002791 -0.000518 -0.013667 6.51286 13.60001 10.28051 0.004610 -0.051263 -0.024412 0.75725 13.70191 8.90845 -0.002127 -0.645332 0.386247 6.51183 11.74909 6.10475 -0.001131 -0.005868 -0.040101 6.46970 5.77732 10.21663 0.000846 0.003912 -0.009493 0.75619 11.75553 7.51241 -0.004098 -0.002296 0.045965 0.72260 5.79636 8.83190 0.001332 0.007715 -0.000170 2.66452 7.76560 0.68833 -0.001486 0.001430 -0.008789 2.66874 9.75087 4.81804 0.005434 -0.012230 -0.005733 4.58068 7.76429 2.09142 0.002333 0.008115 0.012424 4.58545 9.69554 3.44375 0.001372 0.012025 -0.003904 2.72448 13.64740 4.69005 -0.002145 0.009607 0.007119 4.63966 13.59756 3.32859 0.004700 -0.013400 0.021854 2.67181 11.59692 0.71126 0.006225 -0.005631 0.001555 2.63970 5.79447 4.78953 0.002152 0.007601 -0.004998 4.59649 11.59955 2.08391 0.012872 -0.011907 -0.010731 4.55497 5.77735 3.40335 0.000569 0.005136 0.006895 2.66713 7.78232 6.11457 -0.003495 0.001373 -0.006395 2.67060 9.70085 10.17906 -0.002598 0.001972 0.007602 4.58179 7.78603 7.51346 0.000823 -0.004679 0.004788 4.58806 9.75640 8.80666 0.002930 -0.006994 -0.003124 2.66077 13.58908 10.29829 -0.003201 -0.065585 -0.047709 4.57282 13.64715 8.93822 0.015145 -0.173675 0.086186 2.67452 11.73884 6.11255 -0.005029 -0.038951 -0.029235 2.63714 5.77594 10.21758 0.002152 0.005792 -0.006952 4.59396 11.74065 7.50511 0.005419 0.004238 0.044560 4.55347 5.79629 8.83321 0.000976 0.005434 0.002021 4.63180 16.65793 8.03294 -0.336386 0.023232 -0.070649 2.78369 15.01958 5.61370 -0.036831 0.071391 0.003007 0.85341 14.93145 2.30879 0.009991 0.017678 -0.002426 2.55592 4.49926 5.86900 -0.000328 0.002036 0.000122 0.63850 4.47144 2.34098 -0.001582 -0.000150 0.000206 2.76610 14.90636 0.49971 0.020744 0.045761 0.023896 0.87656 15.08721 8.04731 -1.234201 1.599493 -0.361493 2.55388 4.46857 0.44510 -0.000364 -0.002654 0.001024 0.63995 4.50456 7.74814 0.000822 -0.001526 -0.000551 6.45924 15.08484 5.60878 0.061454 0.164806 0.077713 4.70116 14.91490 2.28419 0.021035 0.011068 0.002086 6.38680 4.50242 5.87099 -0.000948 -0.001927 -0.000579 4.47112 4.46837 2.34027 -0.000851 -0.000992 -0.000905 6.60338 14.92312 0.48060 0.022783 0.048783 0.012360 4.53627 15.03541 8.05213 0.014104 0.160602 -0.075371 6.38718 4.47051 0.44470 -0.001889 -0.002641 0.001038 4.47103 4.50500 7.74897 0.000262 -0.000885 0.000583 0.08946 15.01874 1.65531 -0.013823 0.011708 -0.008933 7.14766 4.41994 6.52300 0.004834 -0.002839 0.002199 1.39703 4.38423 1.68878 0.005359 -0.002408 -0.004016 2.00368 15.02240 1.14915 -0.021522 0.012173 0.022460 0.10156 15.74471 8.02941 1.165155 -0.941643 -0.007573 7.14517 4.38587 1.09807 0.004655 -0.002776 0.002925 1.40121 4.42046 7.09690 0.002763 -0.001888 -0.001037 7.20248 15.72479 5.61274 -0.064459 -0.035231 -0.015742 3.92683 15.01456 1.64362 -0.015509 0.011359 -0.008641 3.31625 4.41649 6.52142 0.004067 -0.000746 0.002113 5.22929 4.38246 1.68744 0.003621 -0.002044 -0.002492 5.83875 15.02537 1.13479 -0.019702 0.003132 0.007121 3.31257 4.38242 1.09738 0.004477 -0.001889 0.002577 5.23237 4.42216 7.09761 0.004061 -0.002809 -0.002391 3.50884 18.35233 6.93659 -0.012386 0.078089 0.030368 3.58628 17.31701 6.87678 0.049977 -0.106579 0.008641 6.18291 17.02530 7.82107 0.237419 -0.003667 -0.054879 2.99388 17.22912 4.20530 0.015302 -0.019889 0.036458 4.30915 17.25118 9.47846 -0.001607 -0.022278 0.075406 1.07151 16.98463 5.81359 -0.003343 -0.047652 -0.005216 3.24506 20.09786 7.21968 0.073447 -0.005825 -0.071607 4.43868 20.14585 6.10697 -0.039818 0.055622 0.043728 ----------------------------------------------------------------------------------- total drift: -0.030898 -0.041419 -0.017323 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3791367720 eV energy without entropy= -444.3592798940 energy(sigma->0) = -444.37251781 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.061 1.708 3 0.724 0.926 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.705 0.927 0.164 1.796 6 0.709 0.929 0.151 1.789 7 0.725 0.938 0.059 1.723 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.723 10 0.706 0.917 0.148 1.772 11 0.628 0.953 0.482 2.063 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 1.790 17 0.706 0.935 0.173 1.813 18 0.725 0.920 0.056 1.700 19 0.706 0.917 0.149 1.772 20 0.726 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 0.919 0.165 1.788 27 0.709 0.930 0.152 1.792 28 0.725 0.941 0.060 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.772 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.931 0.153 1.794 37 0.704 0.921 0.168 1.794 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 0.958 0.489 2.074 43 1.236 2.974 0.005 4.215 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.247 2.928 0.009 4.184 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.942 0.010 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.934 0.009 4.191 56 1.235 2.980 0.005 4.220 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.137 0.005 0.000 0.142 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 0.137 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 0.137 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 0.959 2.263 0.008 3.230 75 1.472 3.756 0.005 5.233 76 1.474 3.749 0.006 5.229 77 1.474 3.751 0.006 5.231 78 1.472 3.754 0.005 5.231 79 1.503 3.555 0.004 5.062 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.41 5.02 177.24 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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): 807.581 User time (sec): 805.553 System time (sec): 2.028 Elapsed time (sec): 807.633 Maximum memory used (kb): 1591940. Average memory used (kb): N/A Minor page faults: 182491 Major page faults: 0 Voluntary context switches: 9437