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 13:44:48 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 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 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 1.59 78 1.62 43 1.62 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 1 2.36 35 2.36 15 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.098 0.541 0.823- 48 1.67 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 15 2.37 18 2.37 38 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 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.356 0.539 0.434- 43 1.65 27 2.35 6 2.36 38 2.39 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.600 0.458 0.193- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.39 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.39 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 1.62 56 1.62 74 1.68 43 0.365 0.594 0.518- 11 1.62 26 1.65 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.333 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 0.111 0.597 0.742- 63 0.95 17 1.67 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.591 0.594 0.743- 42 1.62 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 0.018 0.621 0.740- 48 0.95 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 0.151- 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 0.458 0.725 0.640- 74 1.05 74 0.471 0.684 0.633- 73 1.05 42 1.68 11 1.69 75 0.809 0.672 0.721- 42 1.62 76 0.392 0.680 0.388- 11 1.59 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.671 0.538- 11 1.62 79 0.422 0.793 0.668- 80 1.64 80 0.579 0.795 0.565- 79 1.64 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) 0.847824610 0.306660860 0.063391800 0.848049940 0.385018900 0.444775710 0.097692990 0.306688700 0.193229250 0.097964870 0.382914200 0.318064290 0.853550630 0.540716680 0.434877870 0.103349970 0.537125700 0.308738830 0.849177780 0.457942620 0.065011450 0.844237690 0.228851240 0.441977260 0.099122680 0.458135560 0.193095340 0.094269810 0.228201150 0.314232250 0.345083590 0.657492540 0.521055340 0.847720970 0.307311860 0.564219450 0.849056460 0.383030640 0.939004970 0.097801930 0.307379810 0.693154530 0.098920870 0.385261380 0.811971550 0.848954850 0.536728540 0.948949940 0.098060610 0.540713000 0.822650740 0.849722000 0.463861430 0.562866570 0.844174100 0.228098860 0.942740590 0.098603320 0.463977840 0.693300490 0.094184480 0.228874510 0.814976000 0.347618610 0.306614480 0.063407290 0.348384000 0.384810740 0.444423570 0.597707760 0.306555820 0.193020390 0.598478550 0.382759220 0.317731860 0.355589320 0.539423560 0.433647720 0.605232150 0.536883800 0.307238620 0.348785020 0.457862290 0.065528010 0.344390160 0.228755000 0.441931150 0.599537370 0.457900860 0.192538800 0.594327310 0.228080820 0.314010320 0.347835970 0.307189830 0.564236160 0.348450980 0.383023670 0.939269600 0.597823250 0.307388630 0.693295380 0.598743030 0.385204270 0.812556330 0.347362740 0.536514180 0.949934400 0.596618290 0.539187780 0.824262920 0.349156090 0.463339590 0.563755450 0.344018860 0.228052930 0.942826140 0.599642840 0.463659210 0.692805130 0.594097190 0.228859160 0.815119470 0.604198220 0.658188410 0.740969050 0.364980360 0.593628360 0.517766270 0.111436290 0.589516300 0.212940710 0.333379580 0.177636050 0.541577670 0.083182060 0.176556690 0.216035110 0.360884310 0.588560900 0.046046050 0.111312770 0.596810620 0.741956600 0.333148010 0.176435790 0.041095700 0.083390500 0.177868630 0.714995300 0.842630650 0.595794750 0.517280990 0.613539060 0.588779660 0.210477400 0.833344280 0.177789180 0.541784550 0.583372980 0.176403130 0.215904750 0.862093090 0.589109950 0.044404740 0.591123940 0.594180110 0.742624890 0.833394920 0.176506370 0.041079910 0.583311990 0.177890750 0.715045070 0.011735400 0.593076860 0.152573510 0.932617140 0.174523130 0.601984700 0.182208960 0.173094580 0.155866640 0.261257680 0.593127680 0.106015580 0.017816900 0.621138840 0.739908000 0.932300110 0.173154990 0.101409950 0.182708280 0.174536730 0.654886660 0.939938360 0.620809830 0.518496310 0.512473620 0.592822750 0.151266840 0.432565860 0.174361020 0.601822160 0.682296940 0.172991670 0.155625520 0.762073430 0.593134140 0.104612290 0.432188220 0.173007360 0.101274790 0.682655330 0.174614320 0.654915930 0.458116480 0.724830600 0.640053220 0.470639310 0.683774220 0.633087360 0.808529900 0.672240830 0.721310780 0.392090120 0.679830750 0.387598020 0.561747110 0.681119920 0.875076190 0.139593530 0.670754510 0.537956380 0.421816570 0.793410030 0.667511050 0.578626780 0.795372060 0.565191750 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) 0.84782461 0.30666086 0.06339180 0.84804994 0.38501890 0.44477571 0.09769299 0.30668870 0.19322925 0.09796487 0.38291420 0.31806429 0.85355063 0.54071668 0.43487787 0.10334997 0.53712570 0.30873883 0.84917778 0.45794262 0.06501145 0.84423769 0.22885124 0.44197726 0.09912268 0.45813556 0.19309534 0.09426981 0.22820115 0.31423225 0.34508359 0.65749254 0.52105534 0.84772097 0.30731186 0.56421945 0.84905646 0.38303064 0.93900497 0.09780193 0.30737981 0.69315453 0.09892087 0.38526138 0.81197155 0.84895485 0.53672854 0.94894994 0.09806061 0.54071300 0.82265074 0.84972200 0.46386143 0.56286657 0.84417410 0.22809886 0.94274059 0.09860332 0.46397784 0.69330049 0.09418448 0.22887451 0.81497600 0.34761861 0.30661448 0.06340729 0.34838400 0.38481074 0.44442357 0.59770776 0.30655582 0.19302039 0.59847855 0.38275922 0.31773186 0.35558932 0.53942356 0.43364772 0.60523215 0.53688380 0.30723862 0.34878502 0.45786229 0.06552801 0.34439016 0.22875500 0.44193115 0.59953737 0.45790086 0.19253880 0.59432731 0.22808082 0.31401032 0.34783597 0.30718983 0.56423616 0.34845098 0.38302367 0.93926960 0.59782325 0.30738863 0.69329538 0.59874303 0.38520427 0.81255633 0.34736274 0.53651418 0.94993440 0.59661829 0.53918778 0.82426292 0.34915609 0.46333959 0.56375545 0.34401886 0.22805293 0.94282614 0.59964284 0.46365921 0.69280513 0.59409719 0.22885916 0.81511947 0.60419822 0.65818841 0.74096905 0.36498036 0.59362836 0.51776627 0.11143629 0.58951630 0.21294071 0.33337958 0.17763605 0.54157767 0.08318206 0.17655669 0.21603511 0.36088431 0.58856090 0.04604605 0.11131277 0.59681062 0.74195660 0.33314801 0.17643579 0.04109570 0.08339050 0.17786863 0.71499530 0.84263065 0.59579475 0.51728099 0.61353906 0.58877966 0.21047740 0.83334428 0.17778918 0.54178455 0.58337298 0.17640313 0.21590475 0.86209309 0.58910995 0.04440474 0.59112394 0.59418011 0.74262489 0.83339492 0.17650637 0.04107991 0.58331199 0.17789075 0.71504507 0.01173540 0.59307686 0.15257351 0.93261714 0.17452313 0.60198470 0.18220896 0.17309458 0.15586664 0.26125768 0.59312768 0.10601558 0.01781690 0.62113884 0.73990800 0.93230011 0.17315499 0.10140995 0.18270828 0.17453673 0.65488666 0.93993836 0.62080983 0.51849631 0.51247362 0.59282275 0.15126684 0.43256586 0.17436102 0.60182216 0.68229694 0.17299167 0.15562552 0.76207343 0.59313414 0.10461229 0.43218822 0.17300736 0.10127479 0.68265533 0.17461432 0.65491593 0.45811648 0.72483060 0.64005322 0.47063931 0.68377422 0.63308736 0.80852990 0.67224083 0.72131078 0.39209012 0.67983075 0.38759802 0.56174711 0.68111992 0.87507619 0.13959353 0.67075451 0.53795638 0.42181657 0.79341003 0.66751105 0.57862678 0.79537206 0.56519175 position of ions in cartesian coordinates (Angst): 6.49696477 7.76655427 0.68699342 6.49869150 9.75106567 4.82015001 0.74863115 7.76725935 2.09407562 0.75071460 9.69776161 3.44694541 6.54084383 13.69429878 4.71288455 0.79198116 13.60335290 3.34588297 6.50733425 11.59794638 0.70454599 6.46947784 5.79593227 4.78982248 0.75958701 11.60283282 2.09262440 0.72239898 5.77946797 3.40541659 2.64441006 16.65178757 5.64681219 6.49617057 7.78304163 6.11459288 6.50640456 9.70071059 10.17624100 0.74946597 7.78476254 7.51189586 0.75804052 9.75720676 8.79954680 6.50562591 13.59329435 10.28401723 0.75144826 13.69420558 8.91527996 6.51150466 11.74784735 6.09993136 6.46899055 5.77687735 10.21672489 0.75560710 11.75079557 7.51347767 0.72174509 5.79652162 8.83210681 2.66383617 7.76537964 0.68716129 2.66970143 9.74579376 4.81633378 4.58029434 7.76389401 2.09181215 4.58620098 9.69383656 3.44334278 2.72491652 13.66154897 4.69955309 4.63795449 13.59722650 3.32962481 2.67277449 11.59591193 0.71014408 2.63909624 5.79349488 4.78932277 4.59431482 11.59688876 2.08659304 4.55438961 5.77642046 3.40301148 2.66550182 7.77995107 6.11477397 2.67021470 9.70053407 10.17910887 4.58117935 7.78498592 7.51342229 4.58822771 9.75576038 8.80588421 2.66187541 13.58786543 10.29468608 4.57194562 13.65557755 8.93275157 2.67561803 11.73463112 6.10956439 2.63625093 5.77571412 10.21765201 4.59512305 11.74272588 7.50810932 4.55262618 5.79613286 8.83366163 4.63003138 16.66941131 8.03007425 2.79688100 15.03435057 5.61116769 0.85394743 14.93020772 2.30769384 2.55472106 4.49884613 5.86921802 0.63743244 4.47151004 2.34122866 2.76549256 14.90601107 0.49901302 0.85300089 15.11494512 8.04077658 2.55294652 4.46844810 0.44536479 0.63902974 4.50473650 7.74858996 6.45716293 15.08921700 5.60590858 4.70161117 14.91155143 2.28099831 6.38600055 4.50272433 5.87146003 4.47044548 4.46762095 2.33981591 6.60630556 14.91991642 0.48122571 4.52984186 15.04832430 8.04801902 6.38638861 4.47023563 0.44519367 4.46997811 4.50529671 7.74912934 0.08992954 15.02038317 1.65347880 7.14673841 4.42000770 6.52386471 1.39628548 4.38382795 1.68916730 2.00204373 15.02167025 1.14891840 0.13653269 15.73108649 8.01857537 7.14430897 4.38535791 1.09900599 1.40011182 4.42035213 7.09717700 7.20284165 15.72275392 5.61907932 3.92713660 15.01394753 1.63931807 3.31479544 4.41590206 6.52210322 5.22850968 4.38122163 1.68655422 5.83984490 15.02183386 1.13371059 3.31190155 4.38161900 1.09754123 5.23125606 4.42231719 7.09749421 3.51059240 18.35720474 6.93642316 3.60655610 17.31740265 6.86093232 6.19584548 17.02530571 7.81703246 3.00462580 17.21752954 4.20050052 4.30472428 17.25017932 9.48342819 1.06971918 16.98766287 5.82997316 3.23242256 20.09406110 7.23399080 4.43407488 20.14375187 6.12512994 -------------------------------------------------------------------------------------------------------- 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 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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 4212 (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) : 0.2088556E+04 (-0.1160694E+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 = 21715.28691474 -Hartree energ DENC = -35898.09389829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69738658 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00287605 eigenvalues EBANDS = -538.42448262 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.55614935 eV energy without entropy = 2088.55327330 energy(sigma->0) = 2088.55519067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2229136E+04 (-0.2140027E+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 = 21715.28691474 -Hartree energ DENC = -35898.09389829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69738658 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00660701 eigenvalues EBANDS = -2767.56384921 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.57948628 eV energy without entropy = -140.58609328 energy(sigma->0) = -140.58168861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3212661E+03 (-0.3174815E+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 = 21715.28691474 -Hartree energ DENC = -35898.09389829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69738658 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00567743 eigenvalues EBANDS = -3088.81770949 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.84563100 eV energy without entropy = -461.83995356 energy(sigma->0) = -461.84373852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1373544E+02 (-0.1353169E+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 = 21715.28691474 -Hartree energ DENC = -35898.09389829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69738658 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02062855 eigenvalues EBANDS = -3102.53820110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.58107373 eV energy without entropy = -475.56044518 energy(sigma->0) = -475.57419755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4687664E+00 (-0.4684893E+00) number of electron 325.9999943 magnetization augmentation part 12.3679039 magnetization Broyden mixing: rms(total) = 0.43456E+01 rms(broyden)= 0.43425E+01 rms(prec ) = 0.45525E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -35898.09389829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69738658 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02310070 eigenvalues EBANDS = -3103.00449537 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.04984015 eV energy without entropy = -476.02673945 energy(sigma->0) = -476.04213992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1846647E+02 (-0.2033639E+02) number of electron 325.9999918 magnetization augmentation part 7.8818014 magnetization Broyden mixing: rms(total) = 0.41093E+01 rms(broyden)= 0.41074E+01 rms(prec ) = 0.45065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5402 0.5402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36282.35653026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.11019343 PAW double counting = 19958.05597267 -19289.70347570 entropy T*S EENTRO = 0.02717228 eigenvalues EBANDS = -2720.88549319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.58337183 eV energy without entropy = -457.61054411 energy(sigma->0) = -457.59242926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.7192521E+01 (-0.4262342E+01) number of electron 325.9999966 magnetization augmentation part 9.4268658 magnetization Broyden mixing: rms(total) = 0.20029E+01 rms(broyden)= 0.20004E+01 rms(prec ) = 0.21019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7712 1.1545 0.3878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36324.99766733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48409431 PAW double counting = 23592.02967987 -22921.61239005 entropy T*S EENTRO = -0.02985613 eigenvalues EBANDS = -2671.43350058 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.39085096 eV energy without entropy = -450.36099483 energy(sigma->0) = -450.38089892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.4578089E+01 (-0.8143381E+00) number of electron 325.9999963 magnetization augmentation part 9.5212816 magnetization Broyden mixing: rms(total) = 0.11407E+01 rms(broyden)= 0.11406E+01 rms(prec ) = 0.12402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 0.4250 0.9379 1.9968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36369.79241720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06899985 PAW double counting = 29034.91110703 -28365.27006154 entropy T*S EENTRO = -0.02403166 eigenvalues EBANDS = -2625.87514702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81276159 eV energy without entropy = -445.78872993 energy(sigma->0) = -445.80475104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4811255E+00 (-0.2059790E+01) number of electron 325.9999927 magnetization augmentation part 8.9045978 magnetization Broyden mixing: rms(total) = 0.97451E+00 rms(broyden)= 0.96685E+00 rms(prec ) = 0.10124E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 2.0015 0.9661 0.3951 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36406.16947865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49319323 PAW double counting = 34722.05151813 -34053.49187309 entropy T*S EENTRO = 0.02894847 eigenvalues EBANDS = -2595.37498410 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.29388706 eV energy without entropy = -446.32283552 energy(sigma->0) = -446.30353655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.4855830E+00 (-0.1554541E+00) number of electron 325.9999931 magnetization augmentation part 8.9125121 magnetization Broyden mixing: rms(total) = 0.84475E+00 rms(broyden)= 0.84437E+00 rms(prec ) = 0.88130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9408 1.8664 0.9579 0.4341 0.7227 0.7227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36406.64946046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.64140371 PAW double counting = 34866.01640653 -34197.25880849 entropy T*S EENTRO = 0.03579664 eigenvalues EBANDS = -2594.76243096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80830408 eV energy without entropy = -445.84410073 energy(sigma->0) = -445.82023630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.7072802E+00 (-0.4747032E-01) number of electron 325.9999931 magnetization augmentation part 8.9346700 magnetization Broyden mixing: rms(total) = 0.64739E+00 rms(broyden)= 0.64736E+00 rms(prec ) = 0.68889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2048 2.1082 2.1082 0.4461 1.0063 0.9125 0.6478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36400.81089155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.20289840 PAW double counting = 34270.55797088 -33601.32447132 entropy T*S EENTRO = 0.00336818 eigenvalues EBANDS = -2599.89868740 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10102387 eV energy without entropy = -445.10439204 energy(sigma->0) = -445.10214659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1452364E+00 (-0.5415652E+00) number of electron 325.9999974 magnetization augmentation part 9.7405911 magnetization Broyden mixing: rms(total) = 0.14215E+01 rms(broyden)= 0.14114E+01 rms(prec ) = 0.15446E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0016 2.2329 1.2794 1.0804 0.8138 0.8138 0.4198 0.3709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36407.48856610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.07546970 PAW double counting = 33870.16629830 -33200.23925921 entropy T*S EENTRO = 0.00576524 eigenvalues EBANDS = -2593.93475715 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24626028 eV energy without entropy = -445.25202552 energy(sigma->0) = -445.24818203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.8974559E+00 (-0.5148455E+00) number of electron 325.9999933 magnetization augmentation part 9.0113424 magnetization Broyden mixing: rms(total) = 0.35237E+00 rms(broyden)= 0.32298E+00 rms(prec ) = 0.36706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 2.4196 1.1909 1.1909 0.8307 0.8307 0.8389 0.4387 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36406.56130979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97136353 PAW double counting = 34553.05032099 -33883.40726370 entropy T*S EENTRO = 0.01914518 eigenvalues EBANDS = -2594.58984950 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34880435 eV energy without entropy = -444.36794953 energy(sigma->0) = -444.35518608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.8985427E-01 (-0.1623843E-01) number of electron 325.9999934 magnetization augmentation part 9.0034608 magnetization Broyden mixing: rms(total) = 0.28866E+00 rms(broyden)= 0.28769E+00 rms(prec ) = 0.32736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9803 2.3912 1.1622 1.1622 0.9754 0.9754 0.8614 0.5615 0.4270 0.3063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36411.69635361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07572580 PAW double counting = 34762.32653491 -34092.73795380 entropy T*S EENTRO = 0.00621856 eigenvalues EBANDS = -2589.58161944 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43865862 eV energy without entropy = -444.44487718 energy(sigma->0) = -444.44073147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.6648136E-01 (-0.1853751E-02) number of electron 325.9999937 magnetization augmentation part 9.0713214 magnetization Broyden mixing: rms(total) = 0.16266E+00 rms(broyden)= 0.16239E+00 rms(prec ) = 0.18631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 2.3673 1.2749 1.2749 1.0067 1.0067 0.8138 0.4366 0.5837 0.5837 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36414.66193830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09160061 PAW double counting = 34794.67545167 -34125.07307097 entropy T*S EENTRO = -0.02361459 eigenvalues EBANDS = -2586.54939461 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37217725 eV energy without entropy = -444.34856266 energy(sigma->0) = -444.36430572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7049128E-02 (-0.5890770E-03) number of electron 325.9999940 magnetization augmentation part 9.1216416 magnetization Broyden mixing: rms(total) = 0.71360E-01 rms(broyden)= 0.70285E-01 rms(prec ) = 0.82209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0377 2.4336 1.5159 1.5159 1.0511 1.0511 0.8478 0.8478 0.4339 0.7121 0.7121 0.2936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36416.78534597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09930927 PAW double counting = 34794.99164837 -34125.38361418 entropy T*S EENTRO = -0.02875260 eigenvalues EBANDS = -2584.42716197 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36512812 eV energy without entropy = -444.33637553 energy(sigma->0) = -444.35554393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1433032E-01 (-0.7937700E-03) number of electron 325.9999938 magnetization augmentation part 9.0888290 magnetization Broyden mixing: rms(total) = 0.13043E+00 rms(broyden)= 0.13037E+00 rms(prec ) = 0.14886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0953 2.6835 1.8802 1.5271 1.5271 0.9034 0.9034 0.8086 0.8086 0.4346 0.6872 0.6872 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36419.65202733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21596751 PAW double counting = 34872.85702487 -34203.28141710 entropy T*S EENTRO = -0.02575522 eigenvalues EBANDS = -2581.66204011 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37945844 eV energy without entropy = -444.35370322 energy(sigma->0) = -444.37087337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.1133865E-01 (-0.1446356E-01) number of electron 325.9999942 magnetization augmentation part 9.1513534 magnetization Broyden mixing: rms(total) = 0.29782E-01 rms(broyden)= 0.24840E-01 rms(prec ) = 0.26801E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0762 2.5262 2.5262 1.3825 1.3825 0.9371 0.9371 0.9099 0.9099 0.6407 0.6407 0.2927 0.4358 0.4692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36426.05082822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33624167 PAW double counting = 34949.14183592 -34279.57943721 entropy T*S EENTRO = -0.01895855 eigenvalues EBANDS = -2575.36576235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36811980 eV energy without entropy = -444.34916125 energy(sigma->0) = -444.36180028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.9946593E-02 (-0.3177999E-03) number of electron 325.9999942 magnetization augmentation part 9.1576134 magnetization Broyden mixing: rms(total) = 0.26636E-01 rms(broyden)= 0.26395E-01 rms(prec ) = 0.29116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0336 2.4940 2.4940 1.2595 1.2595 1.0351 1.0351 0.9227 0.9227 0.6167 0.6167 0.5438 0.5438 0.4346 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36426.52909995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31405618 PAW double counting = 34925.74219014 -34256.17299564 entropy T*S EENTRO = -0.01888896 eigenvalues EBANDS = -2574.88211711 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37806639 eV energy without entropy = -444.35917743 energy(sigma->0) = -444.37177007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1855517E-03 (-0.7171300E-04) number of electron 325.9999942 magnetization augmentation part 9.1569244 magnetization Broyden mixing: rms(total) = 0.17814E-01 rms(broyden)= 0.17813E-01 rms(prec ) = 0.19950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0892 2.5345 1.9087 1.9087 1.4900 1.0232 1.0232 0.9880 0.9880 0.9189 0.9189 0.6620 0.6620 0.4348 0.5840 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36426.85128550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32034252 PAW double counting = 34925.48103364 -34255.91324517 entropy T*S EENTRO = -0.01896310 eigenvalues EBANDS = -2574.56455217 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37788084 eV energy without entropy = -444.35891774 energy(sigma->0) = -444.37155980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1107535E-02 (-0.5048091E-04) number of electron 325.9999942 magnetization augmentation part 9.1470904 magnetization Broyden mixing: rms(total) = 0.82935E-02 rms(broyden)= 0.80635E-02 rms(prec ) = 0.86543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 2.7337 2.5318 1.9636 1.9636 1.0620 1.0620 0.9611 0.9611 0.8478 0.8478 0.8425 0.7021 0.7021 0.4348 0.6017 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36428.03024507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35280349 PAW double counting = 34925.38448138 -34255.82005761 entropy T*S EENTRO = -0.01981340 eigenvalues EBANDS = -2573.41494611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37898837 eV energy without entropy = -444.35917497 energy(sigma->0) = -444.37238390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1377666E-02 (-0.3905664E-04) number of electron 325.9999942 magnetization augmentation part 9.1511691 magnetization Broyden mixing: rms(total) = 0.65373E-02 rms(broyden)= 0.65145E-02 rms(prec ) = 0.74188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 3.0109 2.6250 1.9241 1.9241 1.1226 1.1226 0.8862 0.8862 0.8697 0.8697 0.9580 0.6869 0.6869 0.2928 0.4348 0.6805 0.5878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36428.73646115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34784524 PAW double counting = 34898.71230413 -34229.13532430 entropy T*S EENTRO = -0.01929062 eigenvalues EBANDS = -2572.71822829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38036604 eV energy without entropy = -444.36107542 energy(sigma->0) = -444.37393583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2902716E-03 (-0.7883821E-05) number of electron 325.9999942 magnetization augmentation part 9.1521808 magnetization Broyden mixing: rms(total) = 0.63880E-02 rms(broyden)= 0.63874E-02 rms(prec ) = 0.72319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 3.0520 2.5515 1.9539 1.9539 1.2031 1.2031 0.9643 0.9643 1.0280 0.8889 0.8889 0.6849 0.6849 0.6976 0.6976 0.4348 0.5931 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36428.89685696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34214348 PAW double counting = 34890.23295432 -34220.65311707 entropy T*S EENTRO = -0.01927697 eigenvalues EBANDS = -2572.55529205 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38065631 eV energy without entropy = -444.36137934 energy(sigma->0) = -444.37423065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3744691E-03 (-0.1923501E-04) number of electron 325.9999942 magnetization augmentation part 9.1523818 magnetization Broyden mixing: rms(total) = 0.48815E-02 rms(broyden)= 0.48745E-02 rms(prec ) = 0.54300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 3.0618 2.5746 1.9002 1.9002 1.2302 1.0077 1.0077 1.0695 1.0695 0.9219 0.9219 0.8043 0.8043 0.2928 0.4348 0.7035 0.7035 0.5892 0.6978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36429.11235654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33888644 PAW double counting = 34885.69341089 -34216.11218334 entropy T*S EENTRO = -0.01942268 eigenvalues EBANDS = -2572.33815450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38103078 eV energy without entropy = -444.36160810 energy(sigma->0) = -444.37455655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1424 total energy-change (2. order) :-0.2309276E-03 (-0.2384764E-05) number of electron 325.9999942 magnetization augmentation part 9.1515776 magnetization Broyden mixing: rms(total) = 0.32448E-02 rms(broyden)= 0.32355E-02 rms(prec ) = 0.35659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2007 2.8470 2.8470 2.2390 1.9576 1.9576 1.3146 1.3146 0.8893 0.8893 0.8856 0.8856 0.8638 0.8638 0.6911 0.6911 0.7795 0.7795 0.2928 0.4348 0.5906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36429.30063668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33989860 PAW double counting = 34883.74464404 -34214.16275945 entropy T*S EENTRO = -0.01954655 eigenvalues EBANDS = -2572.15165062 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38126171 eV energy without entropy = -444.36171516 energy(sigma->0) = -444.37474619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.3646275E-03 (-0.3780775E-05) number of electron 325.9999942 magnetization augmentation part 9.1507287 magnetization Broyden mixing: rms(total) = 0.19435E-02 rms(broyden)= 0.19208E-02 rms(prec ) = 0.20453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 4.7133 2.7172 2.2990 2.0960 2.0960 1.2382 1.2382 0.9313 0.9313 0.8853 0.8853 0.8977 0.8977 0.6952 0.6952 0.8181 0.8050 0.8050 0.2928 0.4348 0.5916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36429.59196168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33935567 PAW double counting = 34881.19540993 -34211.61140112 entropy T*S EENTRO = -0.01971723 eigenvalues EBANDS = -2571.86210085 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38162633 eV energy without entropy = -444.36190911 energy(sigma->0) = -444.37505393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2156179E-03 (-0.5136552E-05) number of electron 325.9999942 magnetization augmentation part 9.1510580 magnetization Broyden mixing: rms(total) = 0.16180E-02 rms(broyden)= 0.16154E-02 rms(prec ) = 0.17353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 4.6724 2.7173 2.4773 2.0791 2.0791 1.2530 1.2530 0.9542 0.9542 0.9955 0.9955 0.8726 0.8726 0.2928 0.4348 0.6899 0.6899 0.8634 0.7242 0.7242 0.5876 0.6581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36429.95721724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34329854 PAW double counting = 34881.53405693 -34211.94984009 entropy T*S EENTRO = -0.01963633 eigenvalues EBANDS = -2571.50129271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38184195 eV energy without entropy = -444.36220562 energy(sigma->0) = -444.37529651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1915649E-04 (-0.1010630E-05) number of electron 325.9999942 magnetization augmentation part 9.1509907 magnetization Broyden mixing: rms(total) = 0.15653E-02 rms(broyden)= 0.15651E-02 rms(prec ) = 0.16944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 5.0951 2.7084 2.7084 2.0349 2.0349 1.3673 1.3673 0.9277 0.9277 0.9289 0.9289 0.8602 0.8602 0.9907 0.9021 0.9021 0.2928 0.6961 0.6961 0.4348 0.7718 0.7718 0.5913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36429.99942370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34503750 PAW double counting = 34883.78943403 -34214.20595237 entropy T*S EENTRO = -0.01963387 eigenvalues EBANDS = -2571.46011166 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38186111 eV energy without entropy = -444.36222724 energy(sigma->0) = -444.37531649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.2580804E-04 (-0.4936597E-06) number of electron 325.9999942 magnetization augmentation part 9.1506507 magnetization Broyden mixing: rms(total) = 0.12768E-02 rms(broyden)= 0.12767E-02 rms(prec ) = 0.13947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 6.0786 2.6515 2.6515 2.2138 1.9864 1.9864 1.4385 1.4385 0.9351 0.9351 1.0564 1.0564 0.8685 0.8685 0.2928 0.4348 0.6931 0.6931 0.8433 0.8433 0.7549 0.7549 0.5910 0.7284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36430.08934145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34765780 PAW double counting = 34886.31759214 -34216.73523229 entropy T*S EENTRO = -0.01964674 eigenvalues EBANDS = -2571.37170533 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38188692 eV energy without entropy = -444.36224018 energy(sigma->0) = -444.37533800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.2306492E-04 (-0.4356785E-06) number of electron 325.9999942 magnetization augmentation part 9.1501552 magnetization Broyden mixing: rms(total) = 0.51524E-03 rms(broyden)= 0.51062E-03 rms(prec ) = 0.56172E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 6.3499 2.6957 2.6957 2.3166 2.0837 2.0837 1.4034 1.4034 0.9345 0.9345 1.0676 1.0676 0.8716 0.8716 0.2928 0.4348 0.8691 0.8691 0.6937 0.6937 0.8265 0.8265 0.7473 0.7473 0.5912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36430.15141292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34916477 PAW double counting = 34888.55741927 -34218.97608823 entropy T*S EENTRO = -0.01968695 eigenvalues EBANDS = -2571.31009487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38190998 eV energy without entropy = -444.36222303 energy(sigma->0) = -444.37534767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9894047E-05 (-0.1943022E-06) number of electron 325.9999942 magnetization augmentation part 9.1501552 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21715.28691474 -Hartree energ DENC = -36430.15966082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34911016 PAW double counting = 34888.85136676 -34219.27016152 entropy T*S EENTRO = -0.01970477 eigenvalues EBANDS = -2571.30165864 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38191988 eV energy without entropy = -444.36221511 energy(sigma->0) = -444.37535162 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.5908 2 -89.6424 3 -89.5924 4 -89.6070 5 -89.7262 6 -89.7531 7 -89.4742 8 -89.9373 9 -89.4799 10 -89.9290 11 -90.5635 12 -89.5683 13 -89.6075 14 -89.5705 15 -89.6474 16 -89.7348 17 -89.7521 18 -89.5778 19 -89.9276 20 -89.5858 21 -89.9376 22 -89.5902 23 -89.6506 24 -89.5907 25 -89.6052 26 -89.8783 27 -89.7016 28 -89.4535 29 -89.9390 30 -89.4557 31 -89.9294 32 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-.532E+02 0.246E+03 0.758E+03 0.467E+02 -.410E+02 -.128E+02 0.660E+01 -.223E-03 -.249E-02 0.110E-03 -.524E+02 -.772E+03 0.323E+03 0.639E+02 0.789E+03 -.366E+03 -.115E+02 -.179E+02 0.432E+02 0.266E-03 -.219E-02 -.417E-03 0.509E+02 -.778E+03 -.324E+03 -.609E+02 0.796E+03 0.367E+03 0.101E+02 -.181E+02 -.431E+02 -.386E-04 -.189E-02 0.315E-03 0.200E+03 -.745E+03 0.570E+02 -.241E+03 0.757E+03 -.512E+02 0.409E+02 -.125E+02 -.590E+01 0.385E-04 -.274E-02 0.114E-03 0.193E+03 -.700E+03 -.190E+03 -.205E+03 0.705E+03 0.201E+03 0.117E+02 -.577E+01 -.110E+02 -.852E-03 0.125E-02 0.190E-02 -.204E+03 -.680E+03 0.207E+03 0.216E+03 0.683E+03 -.218E+03 -.119E+02 -.279E+01 0.110E+02 0.184E-02 0.139E-02 -.204E-02 ----------------------------------------------------------------------------------------------- -.732E+02 -.158E+01 0.376E+00 0.568E-13 -.114E-11 -.256E-12 0.732E+02 0.155E+01 -.400E+00 0.117E-02 -.236E-01 0.379E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49696 7.76655 0.68699 0.000296 -0.000651 0.006609 6.49869 9.75107 4.82015 0.000165 0.003016 -0.006854 0.74863 7.76726 2.09408 -0.001628 -0.001457 -0.005103 0.75071 9.69776 3.44695 0.001764 0.000478 0.004949 6.54084 13.69430 4.71288 -0.011212 -0.008886 -0.007916 0.79198 13.60335 3.34588 0.010209 0.011964 0.023127 6.50733 11.59795 0.70455 0.011126 0.015261 -0.004670 6.46948 5.79593 4.78982 0.000700 0.001613 -0.005499 0.75959 11.60283 2.09262 0.001465 0.011196 0.000521 0.72240 5.77947 3.40542 0.000675 0.003045 0.004582 2.64441 16.65179 5.64681 0.026140 -0.071522 0.063717 6.49617 7.78304 6.11459 -0.001074 -0.002066 0.004448 6.50640 9.70071 10.17624 0.000588 -0.004551 -0.006178 0.74947 7.78476 7.51190 0.000799 -0.000757 -0.014058 0.75804 9.75721 8.79955 0.000676 0.007288 0.021796 6.50563 13.59329 10.28402 0.042967 0.024978 -0.028062 0.75145 13.69421 8.91528 0.023782 0.226228 -0.162411 6.51150 11.74785 6.09993 0.000022 0.010621 0.021549 6.46899 5.77688 10.21672 0.001621 0.003064 -0.004238 0.75561 11.75080 7.51348 0.006492 0.039290 -0.010588 0.72175 5.79652 8.83211 0.000673 -0.002797 0.010504 2.66384 7.76538 0.68716 -0.000559 -0.000933 0.007420 2.66970 9.74579 4.81633 -0.001713 0.018090 -0.002213 4.58029 7.76389 2.09181 0.002112 -0.002256 -0.006271 4.58620 9.69384 3.44334 -0.003677 -0.001493 0.006465 2.72492 13.66155 4.69955 0.000876 -0.154843 -0.093643 4.63795 13.59723 3.32962 -0.010631 0.006633 0.021339 2.67277 11.59591 0.71014 -0.011379 -0.004114 0.003388 2.63910 5.79349 4.78932 0.001211 0.003884 -0.004972 4.59431 11.59689 2.08659 0.004530 0.009865 -0.011704 4.55439 5.77642 3.40301 0.001344 0.002977 0.004768 2.66550 7.77995 6.11477 0.005952 0.003775 0.004394 2.67021 9.70053 10.17911 -0.000025 -0.003607 -0.010122 4.58118 7.78499 7.51342 -0.000686 0.001022 -0.005226 4.58823 9.75576 8.80588 0.000445 0.004249 0.009972 2.66188 13.58787 10.29469 -0.008799 0.026322 -0.005855 4.57195 13.65558 8.93275 0.001142 -0.069107 0.029435 2.67562 11.73463 6.10956 -0.004136 0.036168 0.006935 2.63625 5.77571 10.21765 0.002681 0.002168 -0.003793 4.59512 11.74273 7.50811 -0.005515 -0.004038 -0.011386 4.55263 5.79613 8.83366 0.001285 0.001503 0.005845 4.63003 16.66941 8.03007 0.192115 -0.007464 0.054669 2.79688 15.03435 5.61117 -0.100174 -0.048115 0.052621 0.85395 14.93021 2.30769 0.000169 0.003626 -0.000477 2.55472 4.49885 5.86922 0.002236 -0.002951 0.004668 0.63743 4.47151 2.34123 0.003998 -0.003044 -0.004535 2.76549 14.90601 0.49901 0.001092 -0.002303 0.000871 0.85300 15.11495 8.04078 1.282241 -1.438184 0.221264 2.55295 4.46845 0.44536 0.002313 -0.002171 0.002549 0.63903 4.50474 7.74859 0.001332 -0.003434 -0.005084 6.45716 15.08922 5.60591 -0.014782 -0.031571 -0.008843 4.70161 14.91155 2.28100 0.003475 0.004223 -0.007572 6.38600 4.50272 5.87146 0.002136 -0.003878 0.003956 4.47045 4.46762 2.33982 0.002281 -0.002554 -0.002800 6.60631 14.91992 0.48123 -0.007599 0.003644 -0.003291 4.52984 15.04832 8.04802 0.023054 -0.084721 0.019148 6.38639 4.47024 0.44519 0.002881 -0.002827 0.002082 4.46998 4.50530 7.74913 0.002599 -0.004131 -0.004605 0.08993 15.02038 1.65348 -0.002933 -0.003881 0.005426 7.14674 4.42001 6.52386 0.001018 -0.001505 -0.002357 1.39629 4.38383 1.68917 -0.000377 -0.000846 -0.000036 2.00204 15.02167 1.14892 0.001198 0.003068 0.004520 0.13653 15.73109 8.01858 -1.330674 1.119807 -0.018681 7.14431 4.38536 1.09901 0.000178 0.000089 -0.002731 1.40011 4.42035 7.09718 0.002682 -0.002102 -0.001036 7.20284 15.72275 5.61908 0.006219 0.027053 -0.004422 3.92714 15.01395 1.63932 -0.000401 -0.000593 0.014808 3.31480 4.41590 6.52210 0.002283 0.000476 -0.001564 5.22851 4.38122 1.68655 0.000253 0.001180 0.002305 5.83984 15.02183 1.13371 -0.010509 0.014041 0.014449 3.31190 4.38162 1.09754 0.000047 0.000463 -0.001330 5.23126 4.42232 7.09749 0.001325 -0.001978 0.000734 3.51059 18.35720 6.93642 0.029812 -0.133001 -0.002713 3.60656 17.31740 6.86093 -0.163870 0.376341 0.015049 6.19585 17.02531 7.81703 -0.174202 -0.024865 0.035716 3.00463 17.21753 4.20050 -0.054212 0.091564 -0.057511 4.30472 17.25018 9.48343 0.020372 -0.009131 -0.055418 1.06972 16.98766 5.82997 0.149064 -0.023056 -0.090379 3.23242 20.09406 7.23399 0.086250 -0.014516 -0.088518 4.43407 20.14375 6.12513 -0.053588 0.065627 0.058066 ----------------------------------------------------------------------------------- total drift: -0.030799 -0.046203 -0.023715 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3819198757 eV energy without entropy= -444.3622151068 energy(sigma->0) = -444.37535162 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 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 0.705 0.925 0.163 1.792 6 0.709 0.927 0.150 1.786 7 0.725 0.939 0.059 1.724 8 0.706 0.916 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 0.955 0.485 2.069 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 0.924 0.061 1.708 16 0.709 0.928 0.151 1.788 17 0.704 0.918 0.157 1.779 18 0.725 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.725 0.917 0.055 1.698 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.061 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.919 0.167 1.789 27 0.709 0.929 0.152 1.790 28 0.725 0.941 0.059 1.726 29 0.706 0.916 0.148 1.770 30 0.725 0.941 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 1.707 36 0.710 0.930 0.152 1.791 37 0.704 0.920 0.167 1.790 38 0.724 0.919 0.056 1.699 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.955 0.485 2.067 43 1.236 2.978 0.005 4.219 44 1.247 2.934 0.009 4.190 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 1.245 2.955 0.011 4.210 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.933 0.009 4.190 56 1.235 2.979 0.005 4.219 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 0.158 0.007 0.001 0.165 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 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 0.144 0.004 0.000 0.148 74 0.959 2.265 0.008 3.232 75 1.472 3.752 0.005 5.229 76 1.474 3.751 0.006 5.231 77 1.474 3.749 0.006 5.229 78 1.472 3.752 0.005 5.229 79 1.503 3.555 0.004 5.062 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.83 110.40 5.00 177.23 total amount of memory used by VASP MPI-rank0 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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): 830.334 User time (sec): 828.398 System time (sec): 1.936 Elapsed time (sec): 830.647 Maximum memory used (kb): 1608504. Average memory used (kb): N/A Minor page faults: 182577 Major page faults: 0 Voluntary context switches: 10107