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 16:31:39 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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.36 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.858 0.542 0.439- 51 1.65 6 2.37 18 2.38 27 2.38 6 0.104 0.538 0.306- 44 1.68 9 2.36 5 2.37 26 2.37 7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.348 0.662 0.518- 76 1.62 43 1.68 78 1.72 80 1.72 74 1.74 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.37 37 2.39 17 0.102 0.542 0.822- 48 1.63 16 2.37 36 2.38 20 2.39 18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.39 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.542 0.435- 43 1.62 27 2.36 6 2.37 38 2.39 27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37 36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.351 0.465 0.561- 23 2.38 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.593 0.661 0.746- 77 1.59 75 1.60 56 1.65 74 1.69 43 0.358 0.596 0.516- 26 1.62 11 1.68 44 0.113 0.589 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.116 0.604 0.779- 63 0.98 17 1.63 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.868 0.592 0.536- 66 0.98 5 1.65 52 0.615 0.591 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.67 56 0.597 0.596 0.745- 37 1.63 42 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.092 0.625 0.706- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.948 0.622 0.528- 51 0.98 67 0.515 0.595 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.440 0.751 0.653- 79 0.98 74 0.441 0.688 0.651- 42 1.69 11 1.74 75 0.789 0.679 0.720- 42 1.60 76 0.275 0.680 0.385- 11 1.62 77 0.548 0.680 0.883- 42 1.59 78 0.141 0.665 0.578- 11 1.72 79 0.436 0.790 0.660- 73 0.98 80 0.558 0.676 0.470- 11 1.72 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) 0.849322120 0.307762700 0.062672980 0.849898980 0.385225530 0.444378820 0.099226040 0.307493040 0.192616980 0.099215220 0.383513660 0.317671200 0.858467370 0.542175780 0.438533430 0.104480480 0.537964490 0.306382280 0.848270060 0.458838210 0.066285650 0.845624640 0.229813930 0.442179120 0.099655760 0.458674560 0.192765720 0.095395680 0.229070580 0.313727510 0.348483280 0.662028360 0.517991480 0.849789030 0.308060130 0.564980060 0.849547210 0.384399790 0.939034960 0.099528030 0.309210720 0.694417460 0.100259130 0.387700800 0.813068870 0.851597810 0.537211720 0.950668820 0.101990330 0.542313350 0.822221670 0.850899360 0.464243290 0.560530440 0.845635900 0.229086820 0.942583770 0.100580130 0.466297260 0.691190620 0.095765350 0.230206960 0.814926570 0.349298660 0.307783120 0.062774120 0.349734350 0.385264530 0.443612390 0.599373300 0.307941110 0.192569760 0.600360070 0.383839740 0.318234590 0.354498090 0.542057000 0.434918480 0.606746560 0.540382930 0.310384920 0.352921640 0.458810150 0.068253700 0.345347700 0.229559660 0.441980150 0.602140160 0.460236240 0.197475360 0.595565520 0.229505120 0.313884310 0.348960710 0.307928890 0.564694710 0.350690830 0.384616340 0.939716210 0.599254290 0.308523540 0.693567640 0.600020870 0.386566750 0.812345160 0.351967310 0.536942390 0.952616940 0.600156960 0.540813910 0.820883870 0.351031180 0.464688840 0.560884490 0.345785610 0.229085800 0.942716820 0.601097020 0.464713440 0.691369380 0.595629540 0.229819870 0.814682790 0.593134200 0.661396570 0.745900440 0.357738030 0.595628570 0.516084600 0.112651180 0.589445910 0.209141200 0.334613360 0.178092360 0.540527780 0.084295790 0.177340620 0.215948420 0.363914260 0.589174470 0.046616300 0.116250210 0.603911960 0.779311390 0.334518540 0.177573400 0.041069500 0.084660240 0.179616270 0.714004800 0.867939930 0.591838960 0.536218850 0.615278310 0.591222970 0.211497960 0.834372830 0.178428640 0.540910300 0.584737490 0.177841780 0.215911280 0.861431310 0.589834170 0.043884170 0.597312650 0.596241060 0.744755200 0.834587140 0.177575520 0.040912220 0.584477360 0.178985480 0.714417540 0.012548410 0.594033410 0.149580550 0.933542500 0.175197990 0.601157800 0.183301570 0.173801330 0.155812040 0.263444750 0.593957080 0.106348900 0.091802860 0.625116080 0.705538500 0.933567240 0.173962790 0.101064460 0.184211950 0.175833160 0.654233460 0.948488110 0.621917530 0.528046970 0.514525940 0.594947170 0.151835440 0.433675700 0.174690960 0.600773510 0.683685140 0.174236740 0.155743500 0.762783410 0.594367500 0.105165870 0.433536790 0.174085640 0.101219130 0.683825820 0.175488140 0.654377190 0.439563700 0.751393430 0.653454120 0.440770690 0.687905060 0.651296620 0.789259730 0.679347390 0.719852920 0.274550790 0.679660860 0.384542440 0.548372970 0.679642880 0.883034430 0.140676370 0.664763130 0.577840010 0.435600400 0.790031180 0.659871340 0.558182790 0.675535100 0.469956010 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) 0.84932212 0.30776270 0.06267298 0.84989898 0.38522553 0.44437882 0.09922604 0.30749304 0.19261698 0.09921522 0.38351366 0.31767120 0.85846737 0.54217578 0.43853343 0.10448048 0.53796449 0.30638228 0.84827006 0.45883821 0.06628565 0.84562464 0.22981393 0.44217912 0.09965576 0.45867456 0.19276572 0.09539568 0.22907058 0.31372751 0.34848328 0.66202836 0.51799148 0.84978903 0.30806013 0.56498006 0.84954721 0.38439979 0.93903496 0.09952803 0.30921072 0.69441746 0.10025913 0.38770080 0.81306887 0.85159781 0.53721172 0.95066882 0.10199033 0.54231335 0.82222167 0.85089936 0.46424329 0.56053044 0.84563590 0.22908682 0.94258377 0.10058013 0.46629726 0.69119062 0.09576535 0.23020696 0.81492657 0.34929866 0.30778312 0.06277412 0.34973435 0.38526453 0.44361239 0.59937330 0.30794111 0.19256976 0.60036007 0.38383974 0.31823459 0.35449809 0.54205700 0.43491848 0.60674656 0.54038293 0.31038492 0.35292164 0.45881015 0.06825370 0.34534770 0.22955966 0.44198015 0.60214016 0.46023624 0.19747536 0.59556552 0.22950512 0.31388431 0.34896071 0.30792889 0.56469471 0.35069083 0.38461634 0.93971621 0.59925429 0.30852354 0.69356764 0.60002087 0.38656675 0.81234516 0.35196731 0.53694239 0.95261694 0.60015696 0.54081391 0.82088387 0.35103118 0.46468884 0.56088449 0.34578561 0.22908580 0.94271682 0.60109702 0.46471344 0.69136938 0.59562954 0.22981987 0.81468279 0.59313420 0.66139657 0.74590044 0.35773803 0.59562857 0.51608460 0.11265118 0.58944591 0.20914120 0.33461336 0.17809236 0.54052778 0.08429579 0.17734062 0.21594842 0.36391426 0.58917447 0.04661630 0.11625021 0.60391196 0.77931139 0.33451854 0.17757340 0.04106950 0.08466024 0.17961627 0.71400480 0.86793993 0.59183896 0.53621885 0.61527831 0.59122297 0.21149796 0.83437283 0.17842864 0.54091030 0.58473749 0.17784178 0.21591128 0.86143131 0.58983417 0.04388417 0.59731265 0.59624106 0.74475520 0.83458714 0.17757552 0.04091222 0.58447736 0.17898548 0.71441754 0.01254841 0.59403341 0.14958055 0.93354250 0.17519799 0.60115780 0.18330157 0.17380133 0.15581204 0.26344475 0.59395708 0.10634890 0.09180286 0.62511608 0.70553850 0.93356724 0.17396279 0.10106446 0.18421195 0.17583316 0.65423346 0.94848811 0.62191753 0.52804697 0.51452594 0.59494717 0.15183544 0.43367570 0.17469096 0.60077351 0.68368514 0.17423674 0.15574350 0.76278341 0.59436750 0.10516587 0.43353679 0.17408564 0.10121913 0.68382582 0.17548814 0.65437719 0.43956370 0.75139343 0.65345412 0.44077069 0.68790506 0.65129662 0.78925973 0.67934739 0.71985292 0.27455079 0.67966086 0.38454244 0.54837297 0.67964288 0.88303443 0.14067637 0.66476313 0.57784001 0.43560040 0.79003118 0.65987134 0.55818279 0.67553510 0.46995601 position of ions in cartesian coordinates (Angst): 6.50844034 7.79445969 0.67920338 6.51286087 9.75629882 4.81584881 0.76037907 7.78763023 2.08744029 0.76029615 9.71294366 3.44268539 6.57852130 13.73125224 4.75250080 0.80064437 13.62459627 3.32034443 6.50037830 11.62062827 0.71835482 6.48010618 5.82031355 4.79201009 0.76367205 11.61648364 2.08905223 0.73102664 5.80148732 3.39994660 2.67046222 16.76666265 5.61360835 6.51201832 7.80199246 6.12283581 6.51016522 9.73538596 10.17656601 0.76269325 7.83113254 7.52558256 0.76829574 9.81898800 8.81143874 6.52587918 13.60553146 10.30264518 0.78156210 13.73473636 8.91063002 6.52052689 11.75751841 6.07461412 6.48019247 5.80189862 10.21502539 0.77075559 11.80953767 7.49061246 0.73385945 5.83026751 8.83157112 2.67671056 7.79497685 0.68029946 2.68004930 9.75728654 4.80754281 4.59305754 7.79897814 2.08692856 4.60061925 9.72120202 3.44879099 2.71655431 13.72824399 4.71332465 4.64955956 13.68584616 3.36372208 2.70447382 11.61991762 0.73968309 2.64643396 5.81387386 4.78985380 4.61426026 11.65603506 2.14009182 4.56387814 5.81249257 3.40164588 2.67412082 7.79866865 6.11974339 2.68737890 9.74087035 10.18394889 4.59214555 7.81372888 7.51637284 4.59801993 9.79026682 8.80359571 2.69716069 13.59871036 10.32375746 4.59906280 13.69676125 8.89613193 2.68998704 11.76880250 6.07845105 2.64978971 5.80187279 10.21646728 4.60626657 11.76942552 7.49254973 4.56436873 5.82046399 8.82892921 4.54524669 16.75066181 8.08351700 2.74138230 15.08500829 5.59294299 0.86325726 14.92842501 2.26651756 2.56417564 4.51040273 5.85784009 0.64596707 4.49136401 2.34028917 2.78871137 14.92155046 0.50519296 0.89083698 15.29479508 8.44560015 2.56344902 4.49725944 0.44508085 0.64875989 4.54899758 7.73785566 6.65111048 14.98903187 5.81114309 4.71493922 14.97343118 2.29205838 6.39388243 4.51891942 5.86198556 4.48090186 4.50405649 2.33988668 6.60123427 14.93825816 0.47558416 4.57726657 15.10052033 8.07110574 6.39552471 4.49731313 0.44337637 4.47890846 4.53302206 7.74232863 0.09615972 15.04460895 1.62104331 7.15382953 4.43709933 6.51490338 1.40465826 4.40172724 1.68857559 2.01880346 15.04267580 1.15253068 0.70349450 15.83181487 7.64610416 7.15401912 4.40581641 1.09526183 1.41163459 4.45318578 7.09009811 7.26835924 15.75080775 5.72258231 3.94286373 15.06775102 1.64548014 3.32330026 4.42425819 6.51073873 5.23914760 4.41275452 1.68783280 5.84528555 15.05307018 1.13970988 3.32223578 4.40892774 1.09693803 5.24022564 4.44444773 7.09165575 3.36842059 19.02994029 7.08165220 3.37766987 17.42202113 7.05827081 6.04817624 17.20528787 7.80123326 2.10391016 17.21322687 4.16738640 4.20223691 17.21277151 9.56967371 1.07801709 16.83592398 6.26220243 3.33804943 20.00848767 7.15119728 4.27741054 17.10873705 5.09303547 -------------------------------------------------------------------------------------------------------- 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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 2354 Maximum index for augmentation-charges 4210 (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 : 1696 total energy-change (2. order) : 0.2103908E+04 (-0.1160469E+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 = 23859.88901589 -Hartree energ DENC = -38033.17401736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25216935 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00389374 eigenvalues EBANDS = -533.15062076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.90779375 eV energy without entropy = 2103.90390000 energy(sigma->0) = 2103.90649583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2245309E+04 (-0.2155417E+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 = 23859.88901589 -Hartree energ DENC = -38033.17401736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25216935 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01402098 eigenvalues EBANDS = -2778.47018602 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.40164428 eV energy without entropy = -141.41566526 energy(sigma->0) = -141.40631794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3252264E+03 (-0.3220110E+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 = 23859.88901589 -Hartree energ DENC = -38033.17401736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25216935 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02102790 eigenvalues EBANDS = -3103.66156980 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.62807694 eV energy without entropy = -466.60704904 energy(sigma->0) = -466.62106764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1228372E+02 (-0.1223365E+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 = 23859.88901589 -Hartree energ DENC = -38033.17401736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25216935 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02351184 eigenvalues EBANDS = -3115.94280659 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.91179766 eV energy without entropy = -478.88828582 energy(sigma->0) = -478.90396038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4606243E+00 (-0.4604064E+00) number of electron 325.9999852 magnetization augmentation part 12.2277596 magnetization Broyden mixing: rms(total) = 0.42831E+01 rms(broyden)= 0.42797E+01 rms(prec ) = 0.44705E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38033.17401736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25216935 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02360738 eigenvalues EBANDS = -3116.40333538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.37242200 eV energy without entropy = -479.34881462 energy(sigma->0) = -479.36455287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3170540E+02 (-0.1443655E+02) number of electron 325.9999862 magnetization augmentation part 9.4391068 magnetization Broyden mixing: rms(total) = 0.27064E+01 rms(broyden)= 0.27044E+01 rms(prec ) = 0.27633E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 0.9092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38439.95681219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60626716 PAW double counting = 19916.68717815 -19247.76470765 entropy T*S EENTRO = 0.01608810 eigenvalues EBANDS = -2698.02592987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.66702620 eV energy without entropy = -447.68311430 energy(sigma->0) = -447.67238890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3535655E+00 (-0.4348676E+01) number of electron 325.9999865 magnetization augmentation part 9.1307892 magnetization Broyden mixing: rms(total) = 0.13529E+01 rms(broyden)= 0.13510E+01 rms(prec ) = 0.14212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0015 1.2030 0.8000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38490.75427883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.59607606 PAW double counting = 26915.46622783 -26246.54361611 entropy T*S EENTRO = -0.01326740 eigenvalues EBANDS = -2651.54262331 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.02059165 eV energy without entropy = -448.00732425 energy(sigma->0) = -448.01616918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.9513892E+00 (-0.7847489E+00) number of electron 325.9999863 magnetization augmentation part 9.0128405 magnetization Broyden mixing: rms(total) = 0.99234E+00 rms(broyden)= 0.98960E+00 rms(prec ) = 0.10694E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 1.2838 1.2838 0.4998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38499.17578762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.24196653 PAW double counting = 30894.64425303 -30225.38912260 entropy T*S EENTRO = 0.00466761 eigenvalues EBANDS = -2645.16606947 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.06920241 eV energy without entropy = -447.07387002 energy(sigma->0) = -447.07075828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.9345032E+00 (-0.9873948E+00) number of electron 325.9999866 magnetization augmentation part 9.4373892 magnetization Broyden mixing: rms(total) = 0.56137E+00 rms(broyden)= 0.55666E+00 rms(prec ) = 0.64947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1430 2.2302 0.9633 0.9633 0.4151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38514.08469112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.49582966 PAW double counting = 32927.94473873 -32258.47512491 entropy T*S EENTRO = -0.00399951 eigenvalues EBANDS = -2630.78234214 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13469919 eV energy without entropy = -446.13069969 energy(sigma->0) = -446.13336602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.1564501E+00 (-0.9096560E-01) number of electron 325.9999863 magnetization augmentation part 9.0839375 magnetization Broyden mixing: rms(total) = 0.64269E+00 rms(broyden)= 0.63798E+00 rms(prec ) = 0.72557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0761 2.2771 1.0449 1.0449 0.6739 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38544.83318110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58757893 PAW double counting = 35063.78202324 -34394.55837054 entropy T*S EENTRO = 0.01910978 eigenvalues EBANDS = -2603.05919967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.29114924 eV energy without entropy = -446.31025903 energy(sigma->0) = -446.29751917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6187498E+00 (-0.1728308E+00) number of electron 325.9999864 magnetization augmentation part 9.1823939 magnetization Broyden mixing: rms(total) = 0.13417E+00 rms(broyden)= 0.13151E+00 rms(prec ) = 0.14610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0713 2.2918 1.2959 0.8495 0.8495 0.7901 0.3512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.68935425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84337768 PAW double counting = 35074.43914999 -34405.12098891 entropy T*S EENTRO = -0.06560351 eigenvalues EBANDS = -2597.84987055 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67239945 eV energy without entropy = -445.60679594 energy(sigma->0) = -445.65053161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2354018E-01 (-0.1917976E-01) number of electron 325.9999864 magnetization augmentation part 9.2321630 magnetization Broyden mixing: rms(total) = 0.90268E-01 rms(broyden)= 0.89194E-01 rms(prec ) = 0.95341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0113 2.2762 1.3704 0.8509 0.8509 0.6884 0.6884 0.3535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38548.02923777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86905835 PAW double counting = 34962.20769842 -34292.78736615 entropy T*S EENTRO = -0.07779288 eigenvalues EBANDS = -2599.64918970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69593962 eV energy without entropy = -445.61814675 energy(sigma->0) = -445.67000867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.5732258E-02 (-0.4485747E-02) number of electron 325.9999864 magnetization augmentation part 9.2168710 magnetization Broyden mixing: rms(total) = 0.66169E-01 rms(broyden)= 0.66081E-01 rms(prec ) = 0.70598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1239 2.2617 2.2617 0.9129 0.9129 0.7539 0.7539 0.3538 0.7801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38548.89592533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93434818 PAW double counting = 34907.59234592 -34238.17292584 entropy T*S EENTRO = -0.07228127 eigenvalues EBANDS = -2598.85812364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70167188 eV energy without entropy = -445.62939061 energy(sigma->0) = -445.67757813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5507792E-02 (-0.2136941E-02) number of electron 325.9999864 magnetization augmentation part 9.2486699 magnetization Broyden mixing: rms(total) = 0.71405E-01 rms(broyden)= 0.70982E-01 rms(prec ) = 0.83536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1582 2.6793 2.3928 0.9752 0.9752 0.8640 0.8640 0.6589 0.6589 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.00151046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97537670 PAW double counting = 34764.08658390 -34094.62943504 entropy T*S EENTRO = -0.07838565 eigenvalues EBANDS = -2598.83069923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70717967 eV energy without entropy = -445.62879403 energy(sigma->0) = -445.68105112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.3956684E-02 (-0.5199289E-02) number of electron 325.9999864 magnetization augmentation part 9.2052744 magnetization Broyden mixing: rms(total) = 0.93171E-01 rms(broyden)= 0.92393E-01 rms(prec ) = 0.10598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 2.7756 2.4295 1.0906 0.9411 0.9411 0.7754 0.7754 0.3563 0.5529 0.5529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.68855122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09299812 PAW double counting = 34722.65451746 -34053.18219517 entropy T*S EENTRO = -0.06456080 eigenvalues EBANDS = -2598.29423484 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71113636 eV energy without entropy = -445.64657555 energy(sigma->0) = -445.68961609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.2662398E-02 (-0.3723422E-02) number of electron 325.9999864 magnetization augmentation part 9.2487840 magnetization Broyden mixing: rms(total) = 0.47934E-01 rms(broyden)= 0.47023E-01 rms(prec ) = 0.55349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1209 2.8734 2.3432 1.4186 0.8712 0.8712 0.8731 0.8731 0.8224 0.3573 0.5710 0.4552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.86481069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07893780 PAW double counting = 34702.75901855 -34033.27487790 entropy T*S EENTRO = -0.07742365 eigenvalues EBANDS = -2598.10020816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70847396 eV energy without entropy = -445.63105031 energy(sigma->0) = -445.68266608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.8988228E-03 (-0.2368492E-03) number of electron 325.9999864 magnetization augmentation part 9.2302577 magnetization Broyden mixing: rms(total) = 0.11858E-01 rms(broyden)= 0.11427E-01 rms(prec ) = 0.14002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1770 2.8864 2.3150 2.3150 0.9194 0.9194 0.8194 0.8194 0.9459 0.8280 0.5902 0.3583 0.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38550.29800346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12418431 PAW double counting = 34717.00920619 -34047.53622531 entropy T*S EENTRO = -0.07401585 eigenvalues EBANDS = -2597.70540877 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70937278 eV energy without entropy = -445.63535694 energy(sigma->0) = -445.68470083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2893779E-02 (-0.1184169E-03) number of electron 325.9999864 magnetization augmentation part 9.2319474 magnetization Broyden mixing: rms(total) = 0.56766E-02 rms(broyden)= 0.56590E-02 rms(prec ) = 0.74911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 2.5423 2.5160 2.5160 1.2224 0.9084 0.9084 0.9083 0.9083 0.7604 0.7604 0.5864 0.3580 0.4189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38550.29760886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13693692 PAW double counting = 34724.82498355 -34055.35459289 entropy T*S EENTRO = -0.07494074 eigenvalues EBANDS = -2597.71793463 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71226656 eV energy without entropy = -445.63732582 energy(sigma->0) = -445.68728632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1554509E-02 (-0.4501141E-04) number of electron 325.9999864 magnetization augmentation part 9.2362652 magnetization Broyden mixing: rms(total) = 0.15297E-01 rms(broyden)= 0.15264E-01 rms(prec ) = 0.17745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 2.7097 2.7097 2.6015 1.0056 1.0056 1.1845 0.7542 0.7542 0.9565 0.9565 0.6828 0.6230 0.3581 0.4158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38550.06281510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12614177 PAW double counting = 34720.07376922 -34050.60078822 entropy T*S EENTRO = -0.07571088 eigenvalues EBANDS = -2597.94530797 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71382107 eV energy without entropy = -445.63811019 energy(sigma->0) = -445.68858411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1491219E-02 (-0.6670935E-04) number of electron 325.9999864 magnetization augmentation part 9.2313137 magnetization Broyden mixing: rms(total) = 0.49185E-02 rms(broyden)= 0.47201E-02 rms(prec ) = 0.56006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2124 3.5180 2.4968 2.4968 1.0766 1.0766 1.0547 1.0547 0.8999 0.8999 0.7532 0.7532 0.7368 0.5915 0.3580 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.87933943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12741333 PAW double counting = 34716.97592487 -34047.50504323 entropy T*S EENTRO = -0.07431762 eigenvalues EBANDS = -2598.13084032 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71531229 eV energy without entropy = -445.64099467 energy(sigma->0) = -445.69053975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.9010217E-03 (-0.3721198E-04) number of electron 325.9999864 magnetization augmentation part 9.2295018 magnetization Broyden mixing: rms(total) = 0.10820E-01 rms(broyden)= 0.10789E-01 rms(prec ) = 0.12342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 4.0103 2.4972 1.8838 1.8838 1.0736 1.0736 1.0504 1.0504 0.7869 0.7869 0.7495 0.7495 0.7657 0.5885 0.3580 0.4180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.79127878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12889877 PAW double counting = 34713.25001485 -34043.77888815 entropy T*S EENTRO = -0.07382369 eigenvalues EBANDS = -2598.22202642 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71621331 eV energy without entropy = -445.64238962 energy(sigma->0) = -445.69160541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.4922355E-03 (-0.2818564E-04) number of electron 325.9999864 magnetization augmentation part 9.2335984 magnetization Broyden mixing: rms(total) = 0.26418E-02 rms(broyden)= 0.25180E-02 rms(prec ) = 0.28953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 5.0297 2.7139 2.5164 1.7386 1.4921 0.9333 0.9333 0.9419 0.9419 0.7675 0.7675 0.8735 0.7943 0.6753 0.5881 0.3580 0.4183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.64294694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12304706 PAW double counting = 34708.34704499 -34038.87192084 entropy T*S EENTRO = -0.07467463 eigenvalues EBANDS = -2598.36814529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71670555 eV energy without entropy = -445.64203092 energy(sigma->0) = -445.69181400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5708933E-03 (-0.1217056E-04) number of electron 325.9999864 magnetization augmentation part 9.2335739 magnetization Broyden mixing: rms(total) = 0.17967E-02 rms(broyden)= 0.17887E-02 rms(prec ) = 0.20116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 6.0615 2.9024 2.3458 1.7321 1.5660 0.9347 0.9347 1.0755 0.9545 0.9545 0.7694 0.7694 0.7679 0.7679 0.6606 0.5917 0.3580 0.4182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.60649007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12589596 PAW double counting = 34715.13135041 -34045.65784550 entropy T*S EENTRO = -0.07470042 eigenvalues EBANDS = -2598.40637692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71727644 eV energy without entropy = -445.64257602 energy(sigma->0) = -445.69237630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1565656E-03 (-0.6202310E-05) number of electron 325.9999864 magnetization augmentation part 9.2342639 magnetization Broyden mixing: rms(total) = 0.59875E-02 rms(broyden)= 0.59732E-02 rms(prec ) = 0.68381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 6.5436 2.9995 2.4312 1.6963 1.6963 1.1898 0.9113 0.9113 0.9236 0.9236 0.7925 0.7925 0.7573 0.7573 0.3580 0.7410 0.7066 0.5884 0.4182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.58542717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12535456 PAW double counting = 34715.68553410 -34046.21228765 entropy T*S EENTRO = -0.07502919 eigenvalues EBANDS = -2598.42646776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71743301 eV energy without entropy = -445.64240382 energy(sigma->0) = -445.69242328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.6475672E-04 (-0.4458125E-05) number of electron 325.9999864 magnetization augmentation part 9.2320776 magnetization Broyden mixing: rms(total) = 0.20045E-02 rms(broyden)= 0.19186E-02 rms(prec ) = 0.22427E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 6.9589 3.0278 2.4213 2.1735 1.4673 0.9205 0.9205 1.0946 1.0946 1.0329 1.0329 0.7822 0.7822 0.7830 0.7830 0.3580 0.4182 0.7550 0.5961 0.6324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.53167948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12464693 PAW double counting = 34716.58693889 -34047.11356773 entropy T*S EENTRO = -0.07444424 eigenvalues EBANDS = -2598.48028224 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71749776 eV energy without entropy = -445.64305353 energy(sigma->0) = -445.69268302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.6202180E-04 (-0.1233879E-05) number of electron 325.9999864 magnetization augmentation part 9.2325582 magnetization Broyden mixing: rms(total) = 0.56942E-03 rms(broyden)= 0.56892E-03 rms(prec ) = 0.65796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 7.2633 2.7166 2.5686 2.5686 1.8096 0.9021 0.9021 1.0938 1.0938 0.9808 0.9808 1.0302 0.7718 0.7718 0.8689 0.7692 0.7692 0.3580 0.4182 0.5942 0.6333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.49603348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12333513 PAW double counting = 34715.76924706 -34046.29563073 entropy T*S EENTRO = -0.07456484 eigenvalues EBANDS = -2598.51480302 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71755979 eV energy without entropy = -445.64299494 energy(sigma->0) = -445.69270484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4281933E-04 (-0.3600551E-06) number of electron 325.9999864 magnetization augmentation part 9.2323308 magnetization Broyden mixing: rms(total) = 0.16245E-02 rms(broyden)= 0.16221E-02 rms(prec ) = 0.18644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 7.5844 3.1704 2.6289 2.6289 1.8831 1.4003 0.9180 0.9180 1.0392 1.0392 0.9633 0.9633 1.0330 0.7755 0.7755 0.3580 0.7689 0.7689 0.7788 0.4182 0.5961 0.6243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.47177423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12331089 PAW double counting = 34715.54285393 -34046.06910446 entropy T*S EENTRO = -0.07448014 eigenvalues EBANDS = -2598.53929870 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71760260 eV energy without entropy = -445.64312247 energy(sigma->0) = -445.69277589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2370834E-04 (-0.1817865E-06) number of electron 325.9999864 magnetization augmentation part 9.2326080 magnetization Broyden mixing: rms(total) = 0.72324E-03 rms(broyden)= 0.72043E-03 rms(prec ) = 0.82272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 7.6950 3.2089 3.2089 2.4193 1.8751 1.8751 1.1742 1.1742 0.9154 0.9154 0.9776 0.9776 0.9846 0.9846 0.3580 0.7756 0.7756 0.7645 0.7645 0.7960 0.4182 0.5954 0.6253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.45667625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12317547 PAW double counting = 34715.67090882 -34046.19715573 entropy T*S EENTRO = -0.07455339 eigenvalues EBANDS = -2598.55421533 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71762631 eV energy without entropy = -445.64307292 energy(sigma->0) = -445.69277518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1386288E-04 (-0.2967605E-06) number of electron 325.9999864 magnetization augmentation part 9.2329411 magnetization Broyden mixing: rms(total) = 0.64288E-03 rms(broyden)= 0.63127E-03 rms(prec ) = 0.72051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 7.7485 3.6732 2.9333 2.3952 2.0435 2.0435 1.1482 1.1482 0.9148 0.9148 1.0784 1.0784 0.9613 0.9613 0.3580 0.7780 0.7780 0.7653 0.7653 0.8312 0.8312 0.4182 0.5952 0.6276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.45277211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12372564 PAW double counting = 34715.82464180 -34046.35105109 entropy T*S EENTRO = -0.07465204 eigenvalues EBANDS = -2598.55842247 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71764018 eV energy without entropy = -445.64298814 energy(sigma->0) = -445.69275616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3706537E-05 (-0.5908138E-07) number of electron 325.9999864 magnetization augmentation part 9.2329411 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23859.88901589 -Hartree energ DENC = -38549.44455648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12365557 PAW double counting = 34715.87457649 -34046.40109725 entropy T*S EENTRO = -0.07462037 eigenvalues EBANDS = -2598.56649193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71764388 eV energy without entropy = -445.64302351 energy(sigma->0) = -445.69277042 -------------------------------------------------------------------------------------------------------- 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 -89.8839 2 -89.8985 3 -89.8778 4 -89.8695 5 -90.0298 6 -90.0317 7 -89.7500 8 -90.2300 9 -89.7564 10 -90.2219 11 -89.9584 12 -89.8537 13 -89.8887 14 -89.8784 15 -89.9714 16 -90.1036 17 -90.1229 18 -89.8727 19 -90.2157 20 -89.9328 21 -90.2313 22 -89.8827 23 -89.9200 24 -89.8842 25 -89.8677 26 -89.9927 27 -90.0495 28 -89.7430 29 -90.2355 30 -89.7668 31 -90.2243 32 -89.8613 33 -89.8938 34 -89.8626 35 -89.9350 36 -90.0837 37 -90.2085 38 -89.8941 39 -90.2164 40 -89.9160 41 -90.2263 42 -90.1744 43 -76.1509 44 -76.7725 45 -77.0079 46 -77.0051 47 -76.7384 48 -76.3217 49 -77.0074 50 -77.0146 51 -76.4126 52 -76.7685 53 -76.9987 54 -77.0047 55 -76.7915 56 -76.5844 57 -77.0078 58 -77.0017 59 -39.9816 60 -40.3116 61 -40.3405 62 -39.8805 63 -39.8772 64 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-.986E+01 -.333E-02 -.304E-02 -.120E-02 0.163E+02 -.832E+03 -.309E+02 -.178E+02 0.878E+03 0.343E+02 0.155E+01 -.461E+02 -.346E+01 -.192E-03 0.372E-02 0.259E-03 -.247E+03 -.759E+03 0.244E+03 0.278E+03 0.768E+03 -.256E+03 -.312E+02 -.892E+01 0.111E+02 0.164E-02 -.299E-02 -.527E-02 ----------------------------------------------------------------------------------------------- -.722E+02 0.643E+02 0.386E+02 0.114E-12 0.455E-12 -.568E-13 0.723E+02 -.643E+02 -.385E+02 -.597E-05 -.430E-01 -.310E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50844 7.79446 0.67920 0.003062 -0.007244 0.002832 6.51286 9.75630 4.81585 0.006651 -0.006079 0.006585 0.76038 7.78763 2.08744 0.003900 0.001419 0.005154 0.76030 9.71294 3.44269 0.016582 -0.007297 0.003596 6.57852 13.73125 4.75250 0.048204 0.066722 0.033509 0.80064 13.62460 3.32034 -0.011086 0.026202 -0.028489 6.50038 11.62063 0.71835 0.041055 -0.012564 -0.002155 6.48011 5.82031 4.79201 0.000709 0.000740 0.003755 0.76367 11.61648 2.08905 0.016360 0.025112 0.048082 0.73103 5.80149 3.39995 0.001236 0.000591 -0.002875 2.67046 16.76666 5.61361 0.272371 -0.143318 -0.067612 6.51202 7.80199 6.12284 0.000935 -0.000393 -0.001050 6.51017 9.73539 10.17657 0.005025 -0.006587 -0.007270 0.76269 7.83113 7.52558 0.006982 0.013191 -0.003634 0.76830 9.81899 8.81144 0.011224 0.023121 -0.027479 6.52588 13.60553 10.30265 -0.035157 0.026400 0.013620 0.78156 13.73474 8.91063 0.030570 0.423035 -0.100927 6.52053 11.75752 6.07461 0.000302 -0.009217 0.034569 6.48019 5.80190 10.21503 -0.000295 0.000073 0.002128 0.77076 11.80954 7.49061 0.001880 0.000747 -0.023381 0.73386 5.83027 8.83157 0.002552 0.002045 -0.000653 2.67671 7.79498 0.68030 -0.001315 0.000047 -0.002442 2.68005 9.75729 4.80754 -0.008722 0.064894 0.054079 4.59306 7.79898 2.08693 -0.002455 -0.005491 0.000725 4.60062 9.72120 3.44879 -0.013590 0.006070 -0.000187 2.71655 13.72824 4.71332 0.014291 0.001414 -0.019582 4.64956 13.68585 3.36372 0.082735 -0.001417 -0.078553 2.70447 11.61992 0.73968 -0.012299 -0.026677 -0.002502 2.64643 5.81387 4.78985 0.002752 0.016018 0.007249 4.61426 11.65604 2.14009 0.013091 -0.007995 -0.017737 4.56388 5.81249 3.40165 0.000578 -0.006539 -0.000754 2.67412 7.79867 6.11974 0.002584 0.035983 -0.017596 2.68738 9.74087 10.18395 -0.003323 -0.016018 -0.006003 4.59215 7.81373 7.51637 -0.001593 -0.001771 -0.000392 4.59802 9.79027 8.80360 -0.009494 -0.003498 0.002764 2.69716 13.59871 10.32376 0.034181 0.003549 0.015343 4.59906 13.69676 8.89613 0.004290 -0.068932 0.038486 2.68999 11.76880 6.07845 -0.005455 -0.006194 -0.001187 2.64979 5.80187 10.21647 0.001863 -0.000881 0.001524 4.60627 11.76943 7.49255 -0.020785 0.032228 -0.005933 4.56437 5.82046 8.82893 0.000453 -0.000879 -0.002585 4.54525 16.75066 8.08352 -0.086998 0.114394 0.035714 2.74138 15.08501 5.59294 -0.068599 -0.152677 0.182328 0.86326 14.92843 2.26652 -0.003716 -0.015266 -0.002293 2.56418 4.51040 5.85784 0.005706 0.010980 0.003719 0.64597 4.49136 2.34029 0.003945 -0.001927 -0.003855 2.78871 14.92155 0.50519 -0.009207 -0.023849 0.008949 0.89084 15.29480 8.44560 0.063595 -0.460600 0.292789 2.56345 4.49726 0.44508 0.003971 -0.000483 0.003399 0.64876 4.54900 7.73786 0.004387 0.000337 -0.004298 6.65111 14.98903 5.81114 0.045253 -0.113667 -0.008641 4.71494 14.97343 2.29206 0.010866 -0.040101 -0.022906 6.39388 4.51892 5.86199 0.004590 -0.001843 0.002503 4.48090 4.50406 2.33989 0.002193 -0.003605 -0.006357 6.60123 14.93826 0.47558 -0.015096 -0.003495 0.031428 4.57727 15.10052 8.07111 -0.042108 0.008727 -0.017166 6.39552 4.49731 0.44338 0.003150 -0.002647 0.003369 4.47891 4.53302 7.74233 0.006051 -0.001397 -0.003719 0.09616 15.04461 1.62104 -0.010716 -0.009854 -0.002854 7.15383 4.43710 6.51490 -0.002459 -0.002259 -0.004172 1.40466 4.40173 1.68858 -0.001672 -0.001544 0.001613 2.01880 15.04268 1.15253 0.004851 0.021703 0.005337 0.70349 15.83181 7.64610 0.080867 0.063590 -0.231698 7.15402 4.40582 1.09526 -0.001139 -0.002177 -0.003224 1.41163 4.45319 7.09010 -0.002341 -0.000159 0.001808 7.26836 15.75081 5.72258 -0.037965 0.080376 -0.085441 3.94286 15.06775 1.64548 0.004448 0.023822 0.024791 3.32330 4.42426 6.51074 -0.000757 0.003072 -0.004795 5.23915 4.41275 1.68783 -0.000871 -0.001460 0.001069 5.84529 15.05307 1.13971 -0.012051 0.016734 -0.000474 3.32224 4.40893 1.09694 -0.001555 -0.002133 -0.002204 5.24023 4.44445 7.09166 -0.001463 -0.003960 0.002356 3.36842 19.02994 7.08165 -0.078316 0.157618 0.141437 3.37767 17.42202 7.05827 -0.068270 0.090585 0.091177 6.04818 17.20529 7.80123 -0.080008 0.059308 -0.077859 2.10391 17.21323 4.16739 -0.151892 0.232916 -0.098288 4.20224 17.21277 9.56967 0.030324 -0.068359 0.219180 1.07802 16.83592 6.26220 -0.096924 -0.137876 0.029581 3.33805 20.00849 7.15120 0.022225 0.051830 -0.044348 4.27741 17.10874 5.09304 -0.023149 -0.315259 -0.310978 ----------------------------------------------------------------------------------- total drift: 0.048393 -0.016592 0.110235 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7176438825 eV energy without entropy= -445.6430235086 energy(sigma->0) = -445.69277042 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.724 0.926 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.918 0.168 1.791 6 0.712 0.919 0.152 1.784 7 0.727 0.941 0.060 1.727 8 0.707 0.915 0.148 1.769 9 0.727 0.938 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.594 0.899 0.470 1.963 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.718 14 0.725 0.922 0.057 1.704 15 0.723 0.917 0.060 1.700 16 0.716 0.913 0.153 1.782 17 0.706 0.905 0.175 1.787 18 0.727 0.919 0.056 1.702 19 0.706 0.917 0.149 1.773 20 0.726 0.911 0.054 1.691 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.061 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.935 0.063 1.721 26 0.704 0.925 0.185 1.813 27 0.714 0.914 0.152 1.780 28 0.727 0.941 0.059 1.726 29 0.706 0.914 0.148 1.769 30 0.727 0.934 0.059 1.720 31 0.706 0.915 0.148 1.770 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.715 0.914 0.154 1.783 37 0.706 0.910 0.175 1.791 38 0.727 0.914 0.054 1.695 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.956 0.487 2.072 43 1.238 2.968 0.005 4.211 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.936 0.009 4.193 48 1.239 2.956 0.008 4.203 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.944 0.009 4.197 52 1.247 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.237 2.971 0.005 4.213 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 0.135 0.006 0.000 0.142 63 0.141 0.006 0.000 0.147 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 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 0.131 0.007 0.000 0.139 74 1.018 2.057 0.007 3.081 75 1.474 3.749 0.006 5.229 76 1.473 3.754 0.005 5.232 77 1.474 3.750 0.006 5.230 78 1.470 3.746 0.003 5.220 79 1.471 3.743 0.007 5.220 80 1.481 3.705 0.004 5.190 -------------------------------------------------- tot 61.80 110.37 5.04 177.21 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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): 803.457 User time (sec): 801.609 System time (sec): 1.848 Elapsed time (sec): 803.546 Maximum memory used (kb): 1580040. Average memory used (kb): N/A Minor page faults: 167198 Major page faults: 0 Voluntary context switches: 8815