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 09:26:48 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 3 2.36 23 2.36 5 0.855 0.541 0.435- 51 1.65 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.844 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 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.348 0.657 0.523- 78 1.61 76 1.61 43 1.64 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 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- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.37 17 0.099 0.540 0.823- 48 1.61 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.65 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 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39 30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.598 0.539 0.824- 56 1.65 36 2.36 16 2.37 40 2.38 38 0.349 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.659 0.740- 77 1.60 75 1.62 56 1.64 74 1.69 43 0.356 0.592 0.520- 11 1.64 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.333 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.115 0.595 0.749- 63 1.03 17 1.61 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 0.846 0.595 0.520- 66 0.98 5 1.65 52 0.615 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.592 0.594 0.743- 42 1.64 37 1.65 57 0.834 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 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.025 0.625 0.733- 48 1.03 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 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 0.682 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 0.457 0.729 0.641- 74 1.08 74 0.468 0.686 0.634- 73 1.08 11 1.69 42 1.69 75 0.806 0.673 0.721- 42 1.62 76 0.376 0.681 0.386- 11 1.61 77 0.559 0.681 0.875- 42 1.60 78 0.144 0.669 0.544- 11 1.61 79 0.425 0.793 0.666- 80 1.70 80 0.572 0.779 0.553- 79 1.70 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) 0.848023950 0.306840160 0.063264200 0.848369910 0.385075120 0.444626890 0.097850700 0.306823230 0.193130390 0.098261180 0.383001160 0.318015310 0.854629260 0.540901820 0.435253180 0.103296240 0.537157850 0.308003510 0.848853390 0.458063990 0.065356000 0.844350680 0.228999130 0.442036070 0.099043130 0.458184180 0.192961370 0.094367400 0.228351110 0.314177370 0.348384590 0.657008960 0.522832240 0.847969050 0.307450590 0.564288440 0.849141310 0.383256700 0.938961750 0.097973130 0.307688640 0.693376070 0.099142310 0.385715600 0.812166240 0.850216970 0.536691420 0.949416910 0.098531800 0.540389450 0.822751750 0.849950780 0.463951710 0.562495270 0.844355030 0.228257940 0.942782950 0.099097920 0.464322350 0.692619300 0.094362400 0.229082140 0.815022100 0.347811800 0.306805540 0.063305940 0.348696260 0.384746010 0.444233340 0.597951920 0.306774120 0.192915420 0.598765870 0.382969610 0.317713510 0.354509400 0.538874190 0.433349210 0.605444120 0.537726720 0.308170230 0.349387430 0.457950100 0.066015030 0.344472350 0.228861190 0.441988950 0.599842640 0.458449210 0.193625690 0.594435690 0.228283940 0.313951380 0.347950490 0.307264030 0.564313050 0.348839920 0.383244880 0.939176510 0.597971490 0.307566650 0.693322780 0.599014880 0.385407080 0.812485180 0.348374820 0.536567360 0.950507600 0.597629060 0.539312720 0.823530190 0.349489460 0.463186980 0.563178800 0.344252880 0.228236270 0.942852910 0.599850270 0.463748330 0.692346730 0.594288830 0.229021990 0.815076600 0.601818980 0.659025070 0.740264300 0.356020020 0.592495800 0.520261330 0.111842850 0.589525260 0.212243420 0.333457050 0.177678640 0.541438440 0.083325330 0.176696230 0.216050440 0.360920120 0.588734800 0.046110630 0.115346530 0.595310640 0.748814910 0.333328340 0.176628130 0.041102840 0.083543530 0.178158290 0.714845080 0.846494970 0.595161940 0.520033530 0.614509170 0.588993160 0.209638270 0.833444780 0.177900120 0.541706570 0.583561720 0.176607120 0.215872630 0.862011290 0.589239750 0.044271610 0.592061300 0.594401180 0.742818780 0.833562160 0.176661610 0.041074240 0.583427850 0.178089960 0.714943110 0.011934970 0.593275370 0.152058970 0.932708440 0.174631760 0.601906670 0.182306910 0.173191600 0.155873740 0.261416920 0.593296260 0.106312320 0.024566230 0.624580230 0.733155970 0.932415450 0.173280970 0.101426820 0.182890570 0.174744120 0.654780440 0.941663530 0.621018230 0.521389700 0.512825630 0.593206000 0.151001010 0.432594750 0.174399860 0.601704110 0.682448990 0.173164160 0.155573730 0.762250410 0.593221160 0.104843680 0.432360750 0.173166820 0.101262940 0.682746610 0.174768670 0.654809490 0.456589920 0.728741800 0.641000800 0.468391600 0.686306940 0.633757470 0.805601870 0.673211420 0.721293840 0.376161870 0.680800600 0.386199930 0.559092500 0.680890730 0.875379790 0.144384980 0.669370230 0.543983580 0.424964800 0.792891310 0.666281870 0.571898280 0.778758220 0.553168040 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) 0.84802395 0.30684016 0.06326420 0.84836991 0.38507512 0.44462689 0.09785070 0.30682323 0.19313039 0.09826118 0.38300116 0.31801531 0.85462926 0.54090182 0.43525318 0.10329624 0.53715785 0.30800351 0.84885339 0.45806399 0.06535600 0.84435068 0.22899913 0.44203607 0.09904313 0.45818418 0.19296137 0.09436740 0.22835111 0.31417737 0.34838459 0.65700896 0.52283224 0.84796905 0.30745059 0.56428844 0.84914131 0.38325670 0.93896175 0.09797313 0.30768864 0.69337607 0.09914231 0.38571560 0.81216624 0.85021697 0.53669142 0.94941691 0.09853180 0.54038945 0.82275175 0.84995078 0.46395171 0.56249527 0.84435503 0.22825794 0.94278295 0.09909792 0.46432235 0.69261930 0.09436240 0.22908214 0.81502210 0.34781180 0.30680554 0.06330594 0.34869626 0.38474601 0.44423334 0.59795192 0.30677412 0.19291542 0.59876587 0.38296961 0.31771351 0.35450940 0.53887419 0.43334921 0.60544412 0.53772672 0.30817023 0.34938743 0.45795010 0.06601503 0.34447235 0.22886119 0.44198895 0.59984264 0.45844921 0.19362569 0.59443569 0.22828394 0.31395138 0.34795049 0.30726403 0.56431305 0.34883992 0.38324488 0.93917651 0.59797149 0.30756665 0.69332278 0.59901488 0.38540708 0.81248518 0.34837482 0.53656736 0.95050760 0.59762906 0.53931272 0.82353019 0.34948946 0.46318698 0.56317880 0.34425288 0.22823627 0.94285291 0.59985027 0.46374833 0.69234673 0.59428883 0.22902199 0.81507660 0.60181898 0.65902507 0.74026430 0.35602002 0.59249580 0.52026133 0.11184285 0.58952526 0.21224342 0.33345705 0.17767864 0.54143844 0.08332533 0.17669623 0.21605044 0.36092012 0.58873480 0.04611063 0.11534653 0.59531064 0.74881491 0.33332834 0.17662813 0.04110284 0.08354353 0.17815829 0.71484508 0.84649497 0.59516194 0.52003353 0.61450917 0.58899316 0.20963827 0.83344478 0.17790012 0.54170657 0.58356172 0.17660712 0.21587263 0.86201129 0.58923975 0.04427161 0.59206130 0.59440118 0.74281878 0.83356216 0.17666161 0.04107424 0.58342785 0.17808996 0.71494311 0.01193497 0.59327537 0.15205897 0.93270844 0.17463176 0.60190667 0.18230691 0.17319160 0.15587374 0.26141692 0.59329626 0.10631232 0.02456623 0.62458023 0.73315597 0.93241545 0.17328097 0.10142682 0.18289057 0.17474412 0.65478044 0.94166353 0.62101823 0.52138970 0.51282563 0.59320600 0.15100101 0.43259475 0.17439986 0.60170411 0.68244899 0.17316416 0.15557373 0.76225041 0.59322116 0.10484368 0.43236075 0.17316682 0.10126294 0.68274661 0.17476867 0.65480949 0.45658992 0.72874180 0.64100080 0.46839160 0.68630694 0.63375747 0.80560187 0.67321142 0.72129384 0.37616187 0.68080060 0.38619993 0.55909250 0.68089073 0.87537979 0.14438498 0.66937023 0.54398358 0.42496480 0.79289131 0.66628187 0.57189828 0.77875822 0.55316804 position of ions in cartesian coordinates (Angst): 6.49849233 7.77109526 0.68561058 6.50114346 9.75248950 4.81853721 0.74983970 7.77066649 2.09300425 0.75298525 9.69996398 3.44641460 6.54910948 13.69898767 4.71695188 0.79156942 13.60416714 3.33791412 6.50484841 11.60102022 0.70827996 6.47034370 5.79967777 4.79045982 0.75897741 11.60406418 2.09117254 0.72314682 5.78326588 3.40482184 2.66970595 16.63954032 5.66606892 6.49807163 7.78655513 6.11534054 6.50705477 9.70643584 10.17577261 0.75077789 7.79258403 7.51429675 0.75973744 9.76871043 8.80165671 6.51529766 13.59235424 10.28907790 0.75505904 13.68601129 8.91637463 6.51325782 11.75013380 6.09590749 6.47037703 5.78090624 10.21718395 0.75939727 11.75952070 7.50609544 0.72310851 5.80178009 8.83260640 2.66531660 7.77021847 0.68606293 2.67209431 9.74415440 4.81427221 4.58216536 7.76942272 2.09067456 4.58840274 9.69916494 3.44314391 2.71664098 13.64763551 4.69631806 4.63957884 13.61857446 3.33972091 2.67739081 11.59813582 0.71542204 2.63972607 5.79618427 4.78994917 4.59665413 11.61077638 2.09837195 4.55522014 5.78156472 3.40237273 2.66637940 7.78183028 6.11560724 2.67319519 9.70613648 10.17810002 4.58231533 7.78949449 7.51371923 4.59031093 9.76089679 8.80511314 2.66963108 13.58921227 10.30089799 4.57969125 13.65874181 8.92481079 2.67817268 11.73076609 6.10331508 2.63804424 5.78035742 10.21794213 4.59671260 11.74498296 7.50314152 4.55409473 5.80025672 8.83319703 4.61179903 16.69060073 8.02243669 2.72821702 15.00566713 5.63820730 0.85706294 14.93043464 2.30013713 2.55531472 4.49992477 5.86770915 0.63853034 4.47504406 2.34139479 2.76576697 14.91041529 0.49971289 0.88391199 15.07695633 8.11510187 2.55432840 4.47331935 0.44544216 0.64020242 4.51207248 7.74696199 6.48677560 15.07319032 5.63573857 4.70904522 14.91695857 2.27190444 6.38677069 4.50553402 5.87061494 4.47189182 4.47278724 2.33946782 6.60567872 14.92320376 0.47978295 4.53702495 15.05392316 8.05012025 6.38767019 4.47416727 0.44513222 4.47086596 4.51034194 7.74802437 0.09145887 15.02541068 1.64790259 7.14743805 4.42275888 6.52301908 1.39703608 4.38628510 1.68924425 2.00326400 15.02593974 1.15213425 0.18825348 15.81824382 7.94540187 7.14519283 4.38854850 1.09918882 1.40150873 4.42560453 7.09602587 7.21606180 15.72803190 5.65043574 3.92983409 15.02365380 1.63643721 3.31501683 4.41688573 6.52082388 5.22967486 4.38559015 1.68599296 5.84120112 15.02403774 1.13621822 3.31322366 4.38565752 1.09741281 5.23195555 4.42622629 7.09634069 3.49889422 18.45626058 6.94669233 3.58933167 17.38154682 6.86819448 6.17340769 17.04988707 7.81684888 2.88256603 17.24209216 4.18534905 4.28438174 17.24437481 9.48671838 1.10643654 16.95260432 5.89529149 3.25654776 20.08092390 7.22066986 4.38251371 19.72298643 5.99482587 -------------------------------------------------------------------------------------------------------- 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 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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 2362 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) : 0.2088397E+04 (-0.1160584E+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 = 22012.48987080 -Hartree energ DENC = -36198.33914346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64306048 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01145925 eigenvalues EBANDS = -535.49515007 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.39744989 eV energy without entropy = 2088.38599064 energy(sigma->0) = 2088.39363014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2228788E+04 (-0.2140795E+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 = 22012.48987080 -Hartree energ DENC = -36198.33914346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64306048 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00560956 eigenvalues EBANDS = -2764.27769910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.39094883 eV energy without entropy = -140.39655838 energy(sigma->0) = -140.39281868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3221763E+03 (-0.3170524E+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 = 22012.48987080 -Hartree energ DENC = -36198.33914346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64306048 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02954427 eigenvalues EBANDS = -3086.41881396 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.56721752 eV energy without entropy = -462.53767325 energy(sigma->0) = -462.55736943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1342614E+02 (-0.1337060E+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 = 22012.48987080 -Hartree energ DENC = -36198.33914346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64306048 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03090833 eigenvalues EBANDS = -3099.84358776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.99335538 eV energy without entropy = -475.96244705 energy(sigma->0) = -475.98305260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4801499E+00 (-0.4798149E+00) number of electron 325.9999810 magnetization augmentation part 12.3295874 magnetization Broyden mixing: rms(total) = 0.43264E+01 rms(broyden)= 0.43233E+01 rms(prec ) = 0.45294E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36198.33914346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64306048 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03089026 eigenvalues EBANDS = -3100.32375570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.47350525 eV energy without entropy = -476.44261499 energy(sigma->0) = -476.46320849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2188161E+02 (-0.1489580E+02) number of electron 325.9999781 magnetization augmentation part 7.8725930 magnetization Broyden mixing: rms(total) = 0.40836E+01 rms(broyden)= 0.40817E+01 rms(prec ) = 0.44828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5423 0.5423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36584.75607815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.83602335 PAW double counting = 19956.06411776 -19287.64110761 entropy T*S EENTRO = 0.01714447 eigenvalues EBANDS = -2712.48373533 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.59189050 eV energy without entropy = -454.60903497 energy(sigma->0) = -454.59760532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.1636311E+01 (-0.4207526E+01) number of electron 325.9999840 magnetization augmentation part 9.6091115 magnetization Broyden mixing: rms(total) = 0.21949E+01 rms(broyden)= 0.21923E+01 rms(prec ) = 0.23340E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7621 1.1607 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36624.28389335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25790676 PAW double counting = 23590.36431336 -22919.92080411 entropy T*S EENTRO = -0.02209751 eigenvalues EBANDS = -2671.72274990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.95557974 eV energy without entropy = -452.93348223 energy(sigma->0) = -452.94821391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.6881865E+01 (-0.9260674E+00) number of electron 325.9999834 magnetization augmentation part 9.6627934 magnetization Broyden mixing: rms(total) = 0.13304E+01 rms(broyden)= 0.13303E+01 rms(prec ) = 0.14712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 0.4063 0.9442 2.0167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36670.39005752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.09783218 PAW double counting = 29094.35101556 -28424.86763436 entropy T*S EENTRO = -0.01774202 eigenvalues EBANDS = -2622.61887340 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07371455 eV energy without entropy = -446.05597253 energy(sigma->0) = -446.06780054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1486721E+01 (-0.2747761E+01) number of electron 325.9999792 magnetization augmentation part 8.4911809 magnetization Broyden mixing: rms(total) = 0.15780E+01 rms(broyden)= 0.15703E+01 rms(prec ) = 0.17167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9040 1.9636 0.9764 0.3380 0.3380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36696.31178504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.71578433 PAW double counting = 35004.42186375 -34336.22256303 entropy T*S EENTRO = -0.09546626 eigenvalues EBANDS = -2603.44001445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.56043569 eV energy without entropy = -447.46496944 energy(sigma->0) = -447.52861361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.1478549E+01 (-0.4527036E+00) number of electron 325.9999803 magnetization augmentation part 8.8077068 magnetization Broyden mixing: rms(total) = 0.10766E+01 rms(broyden)= 0.10746E+01 rms(prec ) = 0.11277E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7981 1.9692 0.9645 0.4021 0.3272 0.3272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36698.90136157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.30534869 PAW double counting = 34895.46183516 -34226.85378604 entropy T*S EENTRO = 0.02665604 eigenvalues EBANDS = -2599.49232349 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08188621 eV energy without entropy = -446.10854225 energy(sigma->0) = -446.09077155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.1693444E+00 (-0.2029388E-01) number of electron 325.9999802 magnetization augmentation part 8.8352541 magnetization Broyden mixing: rms(total) = 0.10168E+01 rms(broyden)= 0.10168E+01 rms(prec ) = 0.10703E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 1.9163 0.8816 0.8816 0.8980 0.3984 0.3984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36697.68303404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40150920 PAW double counting = 34862.72966448 -34194.04800597 entropy T*S EENTRO = 0.02799647 eigenvalues EBANDS = -2600.71241698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91254182 eV energy without entropy = -445.94053830 energy(sigma->0) = -445.92187398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.5197117E+00 (-0.2717465E-01) number of electron 325.9999803 magnetization augmentation part 8.8256353 magnetization Broyden mixing: rms(total) = 0.82261E+00 rms(broyden)= 0.82259E+00 rms(prec ) = 0.87816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1843 2.4072 2.4072 1.0044 1.0044 0.4429 0.5118 0.5118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36696.63315383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.59837705 PAW double counting = 34392.20238046 -33723.31850142 entropy T*S EENTRO = 0.02956153 eigenvalues EBANDS = -2601.64323893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39283013 eV energy without entropy = -445.42239166 energy(sigma->0) = -445.40268397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.8789393E+00 (-0.2788351E+00) number of electron 325.9999804 magnetization augmentation part 8.9352396 magnetization Broyden mixing: rms(total) = 0.42956E+00 rms(broyden)= 0.42936E+00 rms(prec ) = 0.48814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 2.4344 1.3049 1.3049 0.9793 0.9793 0.5424 0.5424 0.4669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36691.00393587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35003293 PAW double counting = 33661.97681118 -32992.40861963 entropy T*S EENTRO = 0.01715889 eigenvalues EBANDS = -2607.81708331 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51389081 eV energy without entropy = -444.53104970 energy(sigma->0) = -444.51961044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.3148684E+00 (-0.3581484E-01) number of electron 325.9999808 magnetization augmentation part 9.0369802 magnetization Broyden mixing: rms(total) = 0.22766E+00 rms(broyden)= 0.22618E+00 rms(prec ) = 0.24877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0183 2.3266 1.1564 1.1564 1.2512 0.9005 0.9005 0.4521 0.5106 0.5106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36699.65727827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07668028 PAW double counting = 34371.73365857 -33702.21846753 entropy T*S EENTRO = -0.02330868 eigenvalues EBANDS = -2598.48205182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19902244 eV energy without entropy = -444.17571376 energy(sigma->0) = -444.19125288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.5117735E-01 (-0.7878987E-02) number of electron 325.9999808 magnetization augmentation part 9.0671934 magnetization Broyden mixing: rms(total) = 0.16345E+00 rms(broyden)= 0.16340E+00 rms(prec ) = 0.18907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0549 2.4534 1.4058 1.4058 1.1218 1.1218 0.8886 0.5984 0.5984 0.4777 0.4777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36700.82439418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94399336 PAW double counting = 34483.80909244 -33814.25642767 entropy T*S EENTRO = -0.02355888 eigenvalues EBANDS = -2597.16829516 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14784509 eV energy without entropy = -444.12428621 energy(sigma->0) = -444.13999213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.5251563E-01 (-0.1097815E-01) number of electron 325.9999811 magnetization augmentation part 9.1264038 magnetization Broyden mixing: rms(total) = 0.92806E-01 rms(broyden)= 0.91821E-01 rms(prec ) = 0.97457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0541 2.3649 1.5597 1.5597 1.0782 1.0782 0.9104 0.9104 0.5783 0.5783 0.4662 0.5107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36706.89936546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97786088 PAW double counting = 34771.82119838 -34102.27425193 entropy T*S EENTRO = -0.02149184 eigenvalues EBANDS = -2591.07102450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09532946 eV energy without entropy = -444.07383762 energy(sigma->0) = -444.08816551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1109123E-02 (-0.1801990E-02) number of electron 325.9999810 magnetization augmentation part 9.1103745 magnetization Broyden mixing: rms(total) = 0.74174E-01 rms(broyden)= 0.74144E-01 rms(prec ) = 0.88550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 2.3402 1.8348 1.8348 1.3887 1.1877 1.1877 0.8822 0.8822 0.5608 0.5608 0.4731 0.4731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36708.97147929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01906245 PAW double counting = 34785.09440981 -34115.55133587 entropy T*S EENTRO = -0.02076762 eigenvalues EBANDS = -2589.03585483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09422034 eV energy without entropy = -444.07345272 energy(sigma->0) = -444.08729780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.4336794E-02 (-0.1983258E-02) number of electron 325.9999816 magnetization augmentation part 9.2485762 magnetization Broyden mixing: rms(total) = 0.22363E+00 rms(broyden)= 0.22140E+00 rms(prec ) = 0.24581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0787 2.3554 1.8921 1.8921 1.2198 1.2198 1.3816 0.9444 0.7132 0.6081 0.6081 0.5183 0.4647 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36715.46517363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97624154 PAW double counting = 34960.67057926 -34291.11770156 entropy T*S EENTRO = -0.05449063 eigenvalues EBANDS = -2582.47975712 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09855713 eV energy without entropy = -444.04406650 energy(sigma->0) = -444.08039359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2108761E-01 (-0.8932634E-03) number of electron 325.9999813 magnetization augmentation part 9.1821020 magnetization Broyden mixing: rms(total) = 0.63780E-01 rms(broyden)= 0.62904E-01 rms(prec ) = 0.70421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0579 2.3910 1.8500 1.8500 1.3340 1.3340 1.0731 1.0731 0.7708 0.6608 0.6608 0.5202 0.5202 0.4566 0.3160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36716.27645912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03608160 PAW double counting = 34983.74244114 -34314.20571088 entropy T*S EENTRO = -0.03427674 eigenvalues EBANDS = -2581.71129053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07746952 eV energy without entropy = -444.04319278 energy(sigma->0) = -444.06604394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.6949797E-02 (-0.2026862E-03) number of electron 325.9999813 magnetization augmentation part 9.1686069 magnetization Broyden mixing: rms(total) = 0.44071E-01 rms(broyden)= 0.43911E-01 rms(prec ) = 0.49547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 2.3984 2.3984 1.9135 1.9135 1.1651 1.1651 1.0510 1.0510 0.7366 0.7366 0.5858 0.5858 0.5497 0.4624 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36717.70317844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09910312 PAW double counting = 34975.80718196 -34306.28334784 entropy T*S EENTRO = -0.03210443 eigenvalues EBANDS = -2580.34381869 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08441932 eV energy without entropy = -444.05231488 energy(sigma->0) = -444.07371784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3215631E-02 (-0.1707358E-03) number of electron 325.9999813 magnetization augmentation part 9.1745257 magnetization Broyden mixing: rms(total) = 0.66028E-01 rms(broyden)= 0.66013E-01 rms(prec ) = 0.73348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1483 2.8191 2.5887 1.9437 1.9437 1.1406 1.1406 1.0718 1.0718 0.8488 0.6544 0.6544 0.6995 0.4607 0.5306 0.5306 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36718.84682040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13262703 PAW double counting = 34926.30637680 -34256.76266515 entropy T*S EENTRO = -0.03534406 eigenvalues EBANDS = -2579.25355417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08763495 eV energy without entropy = -444.05229088 energy(sigma->0) = -444.07585359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.8434682E-03 (-0.5116935E-04) number of electron 325.9999813 magnetization augmentation part 9.1560528 magnetization Broyden mixing: rms(total) = 0.25975E-01 rms(broyden)= 0.25733E-01 rms(prec ) = 0.29168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 2.7546 2.5205 1.9294 1.9294 1.1496 1.1496 1.0014 1.0014 0.9851 0.9851 0.7442 0.6532 0.6532 0.4612 0.5412 0.5412 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36719.83312895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15696252 PAW double counting = 34917.79971765 -34248.26243364 entropy T*S EENTRO = -0.02947006 eigenvalues EBANDS = -2578.29018401 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08679148 eV energy without entropy = -444.05732142 energy(sigma->0) = -444.07696813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1935723E-02 (-0.2799506E-04) number of electron 325.9999812 magnetization augmentation part 9.1502039 magnetization Broyden mixing: rms(total) = 0.12210E-01 rms(broyden)= 0.12038E-01 rms(prec ) = 0.14167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1146 2.6933 2.6933 1.9385 1.9385 1.2210 1.2210 1.0030 1.0030 0.9224 0.9224 0.8600 0.6449 0.6449 0.4611 0.5412 0.5412 0.5401 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36720.01283229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15717480 PAW double counting = 34916.90649904 -34247.37060350 entropy T*S EENTRO = -0.02743162 eigenvalues EBANDS = -2578.11327864 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08872720 eV energy without entropy = -444.06129558 energy(sigma->0) = -444.07958333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1047189E-02 (-0.1193737E-04) number of electron 325.9999812 magnetization augmentation part 9.1521135 magnetization Broyden mixing: rms(total) = 0.12455E-01 rms(broyden)= 0.12449E-01 rms(prec ) = 0.14551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 3.0674 2.5689 1.9698 1.9698 1.5306 1.3671 1.3671 1.0437 1.0437 0.9908 0.9908 0.6816 0.6816 0.7236 0.7236 0.4611 0.5397 0.5397 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36720.22304121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14994966 PAW double counting = 34889.91885980 -34220.37709434 entropy T*S EENTRO = -0.02751924 eigenvalues EBANDS = -2577.90267408 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08977439 eV energy without entropy = -444.06225515 energy(sigma->0) = -444.08060131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.5974099E-03 (-0.8654526E-05) number of electron 325.9999812 magnetization augmentation part 9.1440963 magnetization Broyden mixing: rms(total) = 0.62633E-02 rms(broyden)= 0.59216E-02 rms(prec ) = 0.63810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2313 3.4728 1.9715 1.9715 2.5490 2.3636 1.2190 1.2190 1.0292 1.0292 1.1129 1.1129 0.8763 0.8763 0.6727 0.6727 0.4612 0.6607 0.5412 0.5412 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36720.52277495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15466029 PAW double counting = 34869.87429904 -34200.33129344 entropy T*S EENTRO = -0.02484969 eigenvalues EBANDS = -2577.61215806 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09037180 eV energy without entropy = -444.06552211 energy(sigma->0) = -444.08208857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5733157E-03 (-0.1051213E-04) number of electron 325.9999812 magnetization augmentation part 9.1467362 magnetization Broyden mixing: rms(total) = 0.26039E-02 rms(broyden)= 0.26035E-02 rms(prec ) = 0.27469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2376 3.8194 2.4632 2.4632 1.9715 1.9715 1.3245 1.3245 1.0424 1.0424 1.1237 1.1237 0.9065 0.9065 0.6762 0.6762 0.4612 0.5409 0.5409 0.6691 0.6691 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36720.81240481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15187957 PAW double counting = 34865.72602568 -34196.18121896 entropy T*S EENTRO = -0.02543544 eigenvalues EBANDS = -2577.32153617 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09094512 eV energy without entropy = -444.06550968 energy(sigma->0) = -444.08246664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.1935064E-03 (-0.2638851E-05) number of electron 325.9999812 magnetization augmentation part 9.1467924 magnetization Broyden mixing: rms(total) = 0.15942E-02 rms(broyden)= 0.15931E-02 rms(prec ) = 0.16811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2729 4.1361 2.3727 2.3727 1.9827 1.9827 1.7108 1.2958 1.2958 1.0833 1.0833 1.1378 1.1378 0.9715 0.8084 0.8084 0.6704 0.6704 0.4612 0.5412 0.5412 0.6659 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36721.11647169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15821635 PAW double counting = 34868.75922034 -34199.21647804 entropy T*S EENTRO = -0.02553508 eigenvalues EBANDS = -2577.02183552 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09113862 eV energy without entropy = -444.06560354 energy(sigma->0) = -444.08262693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1135745E-03 (-0.5858449E-05) number of electron 325.9999812 magnetization augmentation part 9.1455070 magnetization Broyden mixing: rms(total) = 0.14081E-02 rms(broyden)= 0.14066E-02 rms(prec ) = 0.14830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 4.5033 2.4694 2.4694 1.9801 1.9801 1.4327 1.4327 1.1762 1.1762 1.0453 1.0453 1.0984 1.0984 0.8076 0.8076 0.7999 0.6711 0.6711 0.4612 0.5411 0.5411 0.6622 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36721.32998100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16442848 PAW double counting = 34874.69117502 -34205.15035387 entropy T*S EENTRO = -0.02546820 eigenvalues EBANDS = -2576.81279765 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09125220 eV energy without entropy = -444.06578400 energy(sigma->0) = -444.08276280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1776384E-04 (-0.6500758E-06) number of electron 325.9999812 magnetization augmentation part 9.1457267 magnetization Broyden mixing: rms(total) = 0.91448E-03 rms(broyden)= 0.91417E-03 rms(prec ) = 0.96944E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 5.2294 2.7254 2.5116 1.9723 1.9723 1.4269 1.4269 1.2272 1.2272 1.0132 1.0132 1.0215 1.0215 1.1543 0.9031 0.8785 0.8785 0.6710 0.6710 0.4612 0.5412 0.5412 0.6639 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36721.31726731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16208831 PAW double counting = 34874.54797015 -34205.00620741 entropy T*S EENTRO = -0.02551312 eigenvalues EBANDS = -2576.82408558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09126996 eV energy without entropy = -444.06575685 energy(sigma->0) = -444.08276559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.4524054E-04 (-0.1203196E-05) number of electron 325.9999812 magnetization augmentation part 9.1464716 magnetization Broyden mixing: rms(total) = 0.12658E-02 rms(broyden)= 0.12580E-02 rms(prec ) = 0.14344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 6.3795 2.8517 1.9730 1.9730 2.1767 1.9427 1.3257 1.3257 1.3089 1.3089 1.0353 1.0353 1.0328 1.0328 0.8403 0.8403 0.8243 0.8243 0.6722 0.6722 0.4612 0.5412 0.5412 0.6543 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36721.38846738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16153100 PAW double counting = 34875.52366509 -34205.98194142 entropy T*S EENTRO = -0.02569026 eigenvalues EBANDS = -2576.75215723 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09131520 eV energy without entropy = -444.06562494 energy(sigma->0) = -444.08275178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2039614E-04 (-0.2743444E-06) number of electron 325.9999812 magnetization augmentation part 9.1466484 magnetization Broyden mixing: rms(total) = 0.18241E-02 rms(broyden)= 0.18230E-02 rms(prec ) = 0.20113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 6.6768 2.6040 2.6040 2.3779 1.9739 1.9739 1.3542 1.3542 1.4002 1.4002 0.9643 0.9643 1.0149 1.0149 1.0047 1.0047 0.8435 0.8435 0.8032 0.6709 0.6709 0.4612 0.5412 0.5412 0.6627 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36721.41664716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16156675 PAW double counting = 34875.28425725 -34205.74247386 entropy T*S EENTRO = -0.02573635 eigenvalues EBANDS = -2576.72404724 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09133560 eV energy without entropy = -444.06559925 energy(sigma->0) = -444.08275681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1487661E-04 (-0.1406845E-06) number of electron 325.9999812 magnetization augmentation part 9.1460299 magnetization Broyden mixing: rms(total) = 0.57303E-03 rms(broyden)= 0.55906E-03 rms(prec ) = 0.59463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 7.0660 3.1857 2.6656 1.9731 1.9731 2.0577 1.4206 1.4206 1.2931 1.2931 1.2630 0.9911 0.9911 1.0335 1.0335 0.9624 0.9624 0.8481 0.8481 0.8160 0.6714 0.6714 0.4612 0.5412 0.5412 0.6599 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36721.42828009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16187590 PAW double counting = 34876.55028248 -34207.00857033 entropy T*S EENTRO = -0.02554157 eigenvalues EBANDS = -2576.71286188 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09135047 eV energy without entropy = -444.06580891 energy(sigma->0) = -444.08283662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.9987612E-05 (-0.7561115E-07) number of electron 325.9999812 magnetization augmentation part 9.1460299 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22012.48987080 -Hartree energ DENC = -36721.44886725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16205785 PAW double counting = 34877.74942590 -34208.20784479 entropy T*S EENTRO = -0.02555982 eigenvalues EBANDS = -2576.69231736 atomic energy EATOM = 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-.174E+02 -.432E+02 0.492E-03 -.772E-02 0.172E-02 0.211E+03 -.738E+03 0.430E+02 -.252E+03 0.750E+03 -.364E+02 0.399E+02 -.124E+02 -.659E+01 -.473E-03 -.792E-02 -.236E-03 0.165E+03 -.770E+03 -.188E+03 -.173E+03 0.779E+03 0.196E+03 0.807E+01 -.966E+01 -.867E+01 -.986E-02 0.269E-02 0.120E-01 -.196E+03 -.716E+03 0.231E+03 0.206E+03 0.717E+03 -.241E+03 -.927E+01 -.492E+00 0.101E+02 0.921E-02 -.427E-02 -.103E-01 ----------------------------------------------------------------------------------------------- -.844E+02 0.926E+01 0.652E+01 0.000E+00 -.227E-12 0.000E+00 0.843E+02 -.921E+01 -.656E+01 -.249E-02 -.800E-01 0.456E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49849 7.77110 0.68561 -0.002103 -0.003501 -0.006063 6.50114 9.75249 4.81854 -0.003401 -0.001704 0.011759 0.74984 7.77067 2.09300 0.001360 -0.002730 0.003005 0.75299 9.69996 3.44641 -0.004965 0.003271 -0.007857 6.54911 13.69899 4.71695 0.007332 -0.027682 -0.025878 0.79157 13.60417 3.33791 -0.001132 0.012716 -0.010257 6.50485 11.60102 0.70828 -0.001413 0.007036 -0.011267 6.47034 5.79968 4.79046 0.000901 0.002338 0.003228 0.75898 11.60406 2.09117 0.004091 -0.003261 0.007211 0.72315 5.78327 3.40482 0.002332 -0.003023 -0.003323 2.66971 16.63954 5.66607 -0.252071 0.485841 -0.348286 6.49807 7.78656 6.11534 0.006894 0.002073 -0.000712 6.50705 9.70644 10.17577 0.000102 0.001374 0.008509 0.75078 7.79258 7.51430 0.005555 -0.003019 0.014429 0.75974 9.76871 8.80166 -0.000187 -0.009926 -0.025352 6.51530 13.59235 10.28908 -0.065374 0.004113 0.001279 0.75506 13.68601 8.91637 -0.094286 -0.757769 0.537536 6.51326 11.75013 6.09591 -0.001232 -0.012452 -0.009152 6.47038 5.78091 10.21718 0.005427 -0.000017 0.000720 0.75940 11.75952 7.50610 -0.013410 -0.046396 0.025863 0.72311 5.80178 8.83261 0.005760 0.003369 -0.011333 2.66532 7.77022 0.68606 0.002915 -0.002729 -0.004881 2.67209 9.74415 4.81427 -0.001656 0.000417 0.008437 4.58217 7.76942 2.09067 -0.003289 -0.000111 0.004841 4.58840 9.69916 3.44314 -0.000297 0.000903 -0.007761 2.71664 13.64764 4.69632 0.008515 0.030383 -0.030202 4.63958 13.61857 3.33972 0.016341 -0.052257 -0.049829 2.67739 11.59814 0.71542 0.015493 0.018155 -0.008687 2.63973 5.79618 4.78995 0.002548 0.000408 0.001060 4.59665 11.61078 2.09837 -0.001457 -0.019615 0.001048 4.55522 5.78156 3.40237 0.001421 0.002247 -0.000582 2.66638 7.78183 6.11561 0.000521 -0.000058 -0.000500 2.67320 9.70614 10.17810 -0.000437 0.002420 0.012860 4.58232 7.78949 7.51372 0.005575 0.001332 0.006476 4.59031 9.76090 8.80511 -0.000972 -0.000369 -0.009949 2.66963 13.58921 10.30090 -0.006467 -0.033103 0.002441 4.57969 13.65874 8.92481 -0.017816 -0.010974 0.064025 2.67817 11.73077 6.10332 -0.000336 -0.004852 0.009124 2.63804 5.78036 10.21794 0.001549 -0.000784 0.001666 4.59671 11.74498 7.50314 0.000181 0.010198 0.015380 4.55409 5.80026 8.83320 0.004977 0.002050 -0.007503 4.61180 16.69060 8.02244 -0.053072 0.025144 0.090675 2.72822 15.00567 5.63821 0.339450 0.233137 -0.024508 0.85706 14.93043 2.30014 -0.011703 -0.015731 0.018902 2.55531 4.49992 5.86771 0.003410 0.002228 -0.000333 0.63853 4.47504 2.34139 -0.000493 -0.002136 -0.002405 2.76577 14.91042 0.49971 0.018359 -0.015075 -0.009487 0.88391 15.07696 8.11510 -1.185736 2.549155 -1.006286 2.55433 4.47332 0.44544 0.001504 -0.000698 0.000725 0.64020 4.51207 7.74696 0.000820 -0.005223 -0.000310 6.48678 15.07319 5.63574 0.002601 0.098037 0.058336 4.70905 14.91696 2.27190 -0.028159 0.013069 0.070798 6.38677 4.50553 5.87061 0.001035 0.000618 -0.000638 4.47189 4.47279 2.33947 -0.000300 0.002395 0.000634 6.60568 14.92320 0.47978 0.027029 -0.015218 -0.020087 4.53702 15.05392 8.05012 -0.024344 0.232364 -0.109303 6.38767 4.47417 0.44513 0.000156 0.002058 0.001214 4.47087 4.51034 7.74802 0.000878 -0.002526 -0.000250 0.09146 15.02541 1.64790 0.000839 -0.004616 0.003092 7.14744 4.42276 6.52302 0.001696 -0.001694 -0.001032 1.39704 4.38629 1.68924 0.001962 0.000157 0.000414 2.00326 15.02594 1.15213 -0.001909 -0.000868 -0.004958 0.18825 15.81824 7.94540 1.257509 -1.632970 0.496708 7.14519 4.38855 1.09919 0.002271 -0.001634 -0.002533 1.40151 4.42560 7.09603 0.000368 -0.001894 0.001629 7.21606 15.72803 5.65044 -0.008057 -0.024246 -0.084181 3.92983 15.02365 1.63644 -0.004310 0.000752 0.001196 3.31502 4.41689 6.52082 0.003604 -0.001051 -0.001082 5.22967 4.38559 1.68599 0.001197 0.000308 0.003896 5.84120 15.02404 1.13622 -0.010363 0.009805 -0.005765 3.31322 4.38566 1.09741 0.000830 -0.000757 0.000136 5.23196 4.42623 7.09634 0.002087 -0.002846 0.001932 3.49889 18.45626 6.94669 0.032378 -1.094713 -0.140161 3.58933 17.38155 6.86819 0.019531 -0.159842 0.235487 6.17341 17.04989 7.81685 0.063941 -0.046543 -0.002748 2.88257 17.24209 4.18535 0.242558 -0.361974 0.434342 4.28438 17.24437 9.48672 0.029614 -0.024797 -0.031977 1.10644 16.95260 5.89529 -0.556668 0.046558 0.074307 3.25655 20.08092 7.22067 0.148552 0.004717 -0.154635 4.38251 19.72299 5.99483 0.053442 0.602235 -0.053265 ----------------------------------------------------------------------------------- total drift: -0.007176 -0.027413 -0.033146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.0913604621 eV energy without entropy= -444.0658006393 energy(sigma->0) = -444.08284052 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.932 0.062 1.717 5 0.704 0.926 0.165 1.795 6 0.709 0.928 0.151 1.788 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.628 0.948 0.475 2.051 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.723 0.923 0.060 1.707 16 0.711 0.927 0.151 1.789 17 0.705 0.940 0.187 1.831 18 0.726 0.919 0.056 1.701 19 0.706 0.917 0.149 1.772 20 0.726 0.919 0.055 1.701 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.707 25 0.723 0.932 0.062 1.718 26 0.704 0.919 0.166 1.789 27 0.709 0.927 0.152 1.788 28 0.726 0.941 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.711 0.926 0.152 1.789 37 0.704 0.915 0.168 1.787 38 0.725 0.922 0.056 1.702 39 0.706 0.917 0.149 1.772 40 0.725 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.948 0.478 2.052 43 1.236 2.971 0.005 4.213 44 1.247 2.934 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 2.935 0.009 4.192 48 1.239 2.943 0.008 4.191 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.943 0.010 4.197 52 1.247 2.937 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 2.933 0.009 4.190 56 1.235 2.974 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.131 0.004 0.000 0.135 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.004 0.000 0.136 74 0.960 2.246 0.007 3.213 75 1.472 3.754 0.005 5.230 76 1.474 3.743 0.005 5.223 77 1.474 3.750 0.006 5.229 78 1.471 3.762 0.005 5.238 79 1.502 3.559 0.003 5.064 80 1.504 3.554 0.003 5.061 -------------------------------------------------- tot 61.79 110.38 5.01 177.18 total amount of memory used by VASP MPI-rank0 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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): 837.708 User time (sec): 835.773 System time (sec): 1.936 Elapsed time (sec): 837.765 Maximum memory used (kb): 1611396. Average memory used (kb): N/A Minor page faults: 194222 Major page faults: 0 Voluntary context switches: 8895