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 13:44:50 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 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36 5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.538 0.307- 44 1.68 5 2.35 9 2.36 26 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.35 16 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.321 0.658 0.522- 76 1.58 43 1.61 78 1.64 74 1.74 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.309 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 37 2.34 17 2.35 7 2.36 17 0.100 0.543 0.824- 48 1.62 16 2.35 36 2.36 20 2.44 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.37 5 2.39 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.44 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 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 0.540 0.433- 43 1.66 27 2.35 6 2.36 38 2.40 27 0.607 0.539 0.310- 52 1.68 26 2.35 5 2.36 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.460 0.196- 25 2.34 7 2.35 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 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 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.350 0.537 0.951- 47 1.68 37 2.34 28 2.35 17 2.36 37 0.598 0.540 0.825- 56 1.67 36 2.34 16 2.34 40 2.39 38 0.351 0.464 0.563- 20 2.37 40 2.37 23 2.38 26 2.40 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.605 0.659 0.742- 75 1.59 77 1.59 56 1.62 74 1.77 43 0.358 0.595 0.516- 11 1.61 26 1.66 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 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 0.046- 62 1.01 36 1.68 48 0.132 0.602 0.772- 63 0.99 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.858 0.593 0.532- 66 0.98 5 1.66 52 0.613 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.593 0.595 0.743- 42 1.62 37 1.67 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 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 0.060 0.624 0.716- 48 0.99 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.621 0.525- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.104- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.436 0.751 0.653- 79 0.97 74 0.466 0.685 0.627- 80 1.67 11 1.74 42 1.77 75 0.800 0.679 0.719- 42 1.59 76 0.314 0.676 0.382- 11 1.58 77 0.546 0.681 0.874- 42 1.59 78 0.123 0.669 0.573- 11 1.64 79 0.433 0.789 0.664- 73 0.97 80 0.586 0.708 0.510- 74 1.67 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) 0.848958210 0.307550380 0.062954750 0.849465070 0.385206480 0.444442170 0.098867270 0.307290070 0.192494010 0.098807660 0.383431830 0.317615580 0.857536180 0.541657270 0.437065480 0.102853830 0.537504950 0.306670240 0.847552110 0.458891080 0.066387360 0.845312150 0.229658920 0.442033650 0.099371540 0.458512450 0.191717570 0.095126670 0.228899540 0.313977250 0.320534470 0.657701250 0.521956590 0.849369350 0.307925190 0.564961010 0.849311090 0.384273230 0.939212900 0.099094230 0.308763720 0.694033420 0.099938350 0.387016200 0.812876820 0.849230090 0.537210050 0.948754420 0.099859220 0.543020330 0.824346170 0.850800530 0.464052560 0.561652590 0.845376910 0.228889450 0.942499370 0.099700690 0.465212170 0.690912680 0.095472640 0.229943980 0.814977190 0.349017020 0.307533580 0.063069050 0.349522620 0.384890850 0.443593680 0.599035720 0.307708710 0.192516670 0.600050790 0.383689760 0.318163930 0.353549850 0.540102880 0.432766340 0.607089130 0.539449840 0.309991990 0.352434290 0.458884520 0.067931400 0.345163850 0.229394300 0.441850130 0.601234200 0.459752730 0.196230880 0.595290670 0.229235640 0.314039470 0.348690020 0.307680710 0.564840180 0.350267620 0.384362720 0.939815230 0.598975650 0.308266610 0.693310040 0.599682590 0.386354650 0.812180770 0.349841050 0.536876720 0.950572350 0.598319020 0.539534640 0.825300580 0.350597490 0.463522490 0.563017680 0.345390000 0.228884590 0.942670400 0.601113840 0.464731030 0.691434840 0.595314660 0.229606890 0.814885870 0.605330980 0.659382390 0.742481690 0.358340110 0.595213040 0.516421670 0.111878240 0.589838920 0.210940180 0.334342850 0.177966960 0.540714770 0.084012270 0.177148180 0.215994930 0.363843450 0.589050690 0.046284300 0.132092720 0.601964110 0.772100130 0.334163210 0.177275670 0.041042340 0.084362430 0.179187200 0.714242740 0.858088460 0.593027230 0.532250050 0.613488490 0.591075610 0.212453810 0.834126260 0.178302450 0.541086040 0.584407640 0.177527770 0.215929820 0.862336390 0.589721820 0.043718730 0.593064410 0.595497880 0.743412510 0.834279500 0.177302250 0.040922190 0.584204980 0.178706820 0.714555300 0.012649480 0.593564920 0.150131730 0.933329020 0.175119760 0.601314680 0.183043840 0.173715970 0.155844670 0.263135910 0.593576940 0.105527830 0.060336290 0.623640270 0.715542510 0.933264660 0.173852090 0.101124220 0.183862460 0.175613020 0.654381140 0.946409710 0.620992360 0.524740930 0.514156440 0.594109400 0.151103260 0.433411490 0.174675960 0.600985180 0.683367490 0.174031430 0.155733700 0.763372870 0.593794360 0.104275220 0.433215550 0.173912970 0.101202750 0.683569040 0.175368230 0.654484800 0.435623230 0.750819390 0.652795190 0.466366670 0.685110260 0.627181560 0.799987590 0.679071980 0.719416590 0.314347860 0.676025440 0.382401120 0.545868580 0.681111800 0.873961980 0.122549310 0.668545750 0.573425150 0.433030830 0.788656600 0.664327990 0.585663630 0.707861430 0.510075190 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) 0.84895821 0.30755038 0.06295475 0.84946507 0.38520648 0.44444217 0.09886727 0.30729007 0.19249401 0.09880766 0.38343183 0.31761558 0.85753618 0.54165727 0.43706548 0.10285383 0.53750495 0.30667024 0.84755211 0.45889108 0.06638736 0.84531215 0.22965892 0.44203365 0.09937154 0.45851245 0.19171757 0.09512667 0.22889954 0.31397725 0.32053447 0.65770125 0.52195659 0.84936935 0.30792519 0.56496101 0.84931109 0.38427323 0.93921290 0.09909423 0.30876372 0.69403342 0.09993835 0.38701620 0.81287682 0.84923009 0.53721005 0.94875442 0.09985922 0.54302033 0.82434617 0.85080053 0.46405256 0.56165259 0.84537691 0.22888945 0.94249937 0.09970069 0.46521217 0.69091268 0.09547264 0.22994398 0.81497719 0.34901702 0.30753358 0.06306905 0.34952262 0.38489085 0.44359368 0.59903572 0.30770871 0.19251667 0.60005079 0.38368976 0.31816393 0.35354985 0.54010288 0.43276634 0.60708913 0.53944984 0.30999199 0.35243429 0.45888452 0.06793140 0.34516385 0.22939430 0.44185013 0.60123420 0.45975273 0.19623088 0.59529067 0.22923564 0.31403947 0.34869002 0.30768071 0.56484018 0.35026762 0.38436272 0.93981523 0.59897565 0.30826661 0.69331004 0.59968259 0.38635465 0.81218077 0.34984105 0.53687672 0.95057235 0.59831902 0.53953464 0.82530058 0.35059749 0.46352249 0.56301768 0.34539000 0.22888459 0.94267040 0.60111384 0.46473103 0.69143484 0.59531466 0.22960689 0.81488587 0.60533098 0.65938239 0.74248169 0.35834011 0.59521304 0.51642167 0.11187824 0.58983892 0.21094018 0.33434285 0.17796696 0.54071477 0.08401227 0.17714818 0.21599493 0.36384345 0.58905069 0.04628430 0.13209272 0.60196411 0.77210013 0.33416321 0.17727567 0.04104234 0.08436243 0.17918720 0.71424274 0.85808846 0.59302723 0.53225005 0.61348849 0.59107561 0.21245381 0.83412626 0.17830245 0.54108604 0.58440764 0.17752777 0.21592982 0.86233639 0.58972182 0.04371873 0.59306441 0.59549788 0.74341251 0.83427950 0.17730225 0.04092219 0.58420498 0.17870682 0.71455530 0.01264948 0.59356492 0.15013173 0.93332902 0.17511976 0.60131468 0.18304384 0.17371597 0.15584467 0.26313591 0.59357694 0.10552783 0.06033629 0.62364027 0.71554251 0.93326466 0.17385209 0.10112422 0.18386246 0.17561302 0.65438114 0.94640971 0.62099236 0.52474093 0.51415644 0.59410940 0.15110326 0.43341149 0.17467596 0.60098518 0.68336749 0.17403143 0.15573370 0.76337287 0.59379436 0.10427522 0.43321555 0.17391297 0.10120275 0.68356904 0.17536823 0.65448480 0.43562323 0.75081939 0.65279519 0.46636667 0.68511026 0.62718156 0.79998759 0.67907198 0.71941659 0.31434786 0.67602544 0.38240112 0.54586858 0.68111180 0.87396198 0.12254931 0.66854575 0.57342515 0.43303083 0.78865660 0.66432799 0.58566363 0.70786143 0.51007519 position of ions in cartesian coordinates (Angst): 6.50565166 7.78908243 0.68225699 6.50953578 9.75581635 4.81653535 0.75762978 7.78248977 2.08610763 0.75717298 9.71087121 3.44208262 6.57138550 13.71812035 4.73659224 0.78817918 13.61295786 3.32346513 6.49487657 11.62196727 0.71945708 6.47771154 5.81638774 4.79043359 0.76149405 11.61237801 2.07769315 0.72896518 5.79715553 3.40265309 2.45628770 16.65707340 5.65657927 6.50880227 7.79857495 6.12262936 6.50835581 9.73218068 10.17849439 0.75936899 7.81981173 7.52142062 0.76583757 9.80164968 8.80935745 6.50773510 13.60548917 10.28189833 0.76523119 13.75264148 8.93365377 6.51976954 11.75268795 6.08677515 6.47820780 5.79689999 10.21411072 0.76401636 11.78205646 7.48760035 0.73161639 5.82360723 8.83211970 2.67455233 7.78865695 0.68349569 2.67842679 9.74782265 4.80734004 4.59047063 7.79309233 2.08635321 4.59824921 9.71740360 3.44802523 2.70928786 13.67875356 4.69000135 4.65218471 13.66221454 3.35946379 2.70073921 11.62180113 0.73619024 2.64502510 5.80968592 4.78844474 4.60731780 11.64378959 2.12660507 4.56177193 5.80566767 3.40332739 2.67204649 7.79238320 6.12131989 2.68413580 9.73444712 10.18502200 4.59001030 7.80722182 7.51358116 4.59542766 9.78489514 8.80181417 2.68086695 13.59704719 10.30159971 4.58497848 13.66436220 8.94399696 2.68666363 11.73926329 6.10156898 2.64675811 5.79677690 10.21596422 4.60639547 11.76987101 7.49325913 4.56195577 5.81507002 8.83113004 4.63871183 16.69965029 8.04646712 2.74599610 15.07448449 5.59659591 0.85733414 14.93837846 2.28601358 2.56210269 4.50722682 5.85986655 0.64379443 4.48649024 2.34079322 2.78816874 14.91841559 0.50159499 1.01223972 15.24546344 8.36744985 2.56072609 4.48971907 0.44478651 0.64647774 4.53813086 7.74043428 6.57561768 15.01912623 5.76813218 4.70122365 14.96969911 2.30241718 6.39199294 4.51572351 5.86389010 4.47837419 4.49610381 2.34008760 6.60816999 14.93541276 0.47379124 4.54471188 15.08169841 8.05655466 6.39316724 4.49039224 0.44348441 4.47682118 4.52596466 7.74382157 0.09693423 15.03274388 1.62701659 7.15219361 4.43511807 6.51660353 1.40268325 4.39956540 1.68892921 2.01643679 15.03304830 1.14363253 0.46236302 15.79443821 7.75452022 7.15170042 4.40301280 1.09590946 1.40895642 4.44761047 7.09169855 7.25243225 15.72737671 5.68675389 3.94003222 15.04653349 1.63754532 3.32127559 4.42387830 6.51303265 5.23671341 4.40755480 1.68772660 5.84980264 15.03855472 1.13005767 3.31977408 4.40455466 1.09676051 5.23825791 4.44141087 7.09282194 3.33822437 19.01540204 7.07451120 3.57381443 17.35123947 6.79692963 6.13038490 17.19831278 7.79650463 2.40887909 17.12115550 4.14418036 4.18304552 17.24997367 9.47135321 0.93910762 16.93172337 6.21435744 3.31835855 19.97367478 7.19949515 4.48799896 17.92744015 5.52781745 -------------------------------------------------------------------------------------------------------- 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 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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 2351 Maximum index for augmentation-charges 4213 (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) : 0.2093277E+04 (-0.1161047E+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 = 23375.71139609 -Hartree energ DENC = -37554.10668494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07929199 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00695945 eigenvalues EBANDS = -538.48699283 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2093.27740374 eV energy without entropy = 2093.28436320 energy(sigma->0) = 2093.27972356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2232562E+04 (-0.2145499E+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 = 23375.71139609 -Hartree energ DENC = -37554.10668494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07929199 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00628036 eigenvalues EBANDS = -2771.06248818 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.28485179 eV energy without entropy = -139.29113215 energy(sigma->0) = -139.28694524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3220395E+03 (-0.3186231E+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 = 23375.71139609 -Hartree energ DENC = -37554.10668494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07929199 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00559176 eigenvalues EBANDS = -3093.09011958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.32435532 eV energy without entropy = -461.31876355 energy(sigma->0) = -461.32249140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1310701E+02 (-0.1300217E+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 = 23375.71139609 -Hartree energ DENC = -37554.10668494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07929199 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02778784 eigenvalues EBANDS = -3106.17492871 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.43136052 eV energy without entropy = -474.40357268 energy(sigma->0) = -474.42209791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4637073E+00 (-0.4619676E+00) number of electron 325.9999830 magnetization augmentation part 11.9389379 magnetization Broyden mixing: rms(total) = 0.42113E+01 rms(broyden)= 0.42077E+01 rms(prec ) = 0.43718E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -37554.10668494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07929199 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03312765 eigenvalues EBANDS = -3106.63329619 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.89506782 eV energy without entropy = -474.86194017 energy(sigma->0) = -474.88402527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2900746E+02 (-0.1342422E+02) number of electron 325.9999845 magnetization augmentation part 9.4309036 magnetization Broyden mixing: rms(total) = 0.25385E+01 rms(broyden)= 0.25374E+01 rms(prec ) = 0.25700E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0322 1.0322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -37951.09643736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.39625308 PAW double counting = 19899.36309686 -19230.06095383 entropy T*S EENTRO = 0.00466295 eigenvalues EBANDS = -2700.08750390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88761190 eV energy without entropy = -445.89227485 energy(sigma->0) = -445.88916622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.2874280E+00 (-0.1733567E+01) number of electron 325.9999848 magnetization augmentation part 8.8578300 magnetization Broyden mixing: rms(total) = 0.11016E+01 rms(broyden)= 0.11013E+01 rms(prec ) = 0.11305E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 1.1790 1.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38010.96214493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.56443984 PAW double counting = 27975.23678774 -27305.84622081 entropy T*S EENTRO = 0.02022177 eigenvalues EBANDS = -2645.20653783 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60018392 eV energy without entropy = -445.62040569 energy(sigma->0) = -445.60692451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.9635493E-01 (-0.6250992E+00) number of electron 325.9999855 magnetization augmentation part 9.4603561 magnetization Broyden mixing: rms(total) = 0.97937E+00 rms(broyden)= 0.97593E+00 rms(prec ) = 0.10951E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 1.3279 1.0174 0.5121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38022.59137140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.18434032 PAW double counting = 31331.88398504 -30662.04870928 entropy T*S EENTRO = -0.06452791 eigenvalues EBANDS = -2635.46081606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50382900 eV energy without entropy = -445.43930109 energy(sigma->0) = -445.48231969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) : 0.1857045E+00 (-0.9169032E+00) number of electron 325.9999845 magnetization augmentation part 9.1738266 magnetization Broyden mixing: rms(total) = 0.47223E+00 rms(broyden)= 0.46704E+00 rms(prec ) = 0.48983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 2.3191 0.9783 0.9783 0.3037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38039.13990751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.83037268 PAW double counting = 32194.22810524 -31524.67034982 entropy T*S EENTRO = 0.00321746 eigenvalues EBANDS = -2620.16283288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31812454 eV energy without entropy = -445.32134200 energy(sigma->0) = -445.31919703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1081294E+00 (-0.1180059E+00) number of electron 325.9999847 magnetization augmentation part 9.1106470 magnetization Broyden mixing: rms(total) = 0.30729E+00 rms(broyden)= 0.30708E+00 rms(prec ) = 0.33799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1037 2.3511 1.0058 1.0058 0.8129 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38079.05340674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38467115 PAW double counting = 34967.21498715 -34297.95131835 entropy T*S EENTRO = 0.00325169 eigenvalues EBANDS = -2583.61770911 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42625392 eV energy without entropy = -445.42950561 energy(sigma->0) = -445.42733782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1353172E+00 (-0.1471102E-01) number of electron 325.9999846 magnetization augmentation part 9.0950787 magnetization Broyden mixing: rms(total) = 0.24289E+00 rms(broyden)= 0.24286E+00 rms(prec ) = 0.27163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 2.4684 1.5265 1.0400 0.8903 0.8903 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38079.67207775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48688009 PAW double counting = 34950.88164615 -34281.45968128 entropy T*S EENTRO = 0.00323364 eigenvalues EBANDS = -2583.12420792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29093677 eV energy without entropy = -445.29417041 energy(sigma->0) = -445.29201465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.1256026E+00 (-0.2014524E-01) number of electron 325.9999846 magnetization augmentation part 9.1107892 magnetization Broyden mixing: rms(total) = 0.16768E+00 rms(broyden)= 0.16765E+00 rms(prec ) = 0.19225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 2.4899 1.4348 0.3308 0.8720 0.8720 1.0233 0.7749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38079.90204470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51685680 PAW double counting = 34808.27833895 -34138.68715217 entropy T*S EENTRO = 0.00624699 eigenvalues EBANDS = -2582.97085029 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.16533414 eV energy without entropy = -445.17158112 energy(sigma->0) = -445.16741646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.3850781E-01 (-0.4652227E-02) number of electron 325.9999846 magnetization augmentation part 9.1214748 magnetization Broyden mixing: rms(total) = 0.14848E+00 rms(broyden)= 0.14847E+00 rms(prec ) = 0.17212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 2.4903 1.4332 0.8678 0.8678 1.0238 0.7662 0.3311 0.0474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38080.65948075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52944945 PAW double counting = 34795.30284627 -34125.69053088 entropy T*S EENTRO = 0.01634843 eigenvalues EBANDS = -2582.21872916 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12682633 eV energy without entropy = -445.14317476 energy(sigma->0) = -445.13227581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.3347320E-02 (-0.6405981E-03) number of electron 325.9999846 magnetization augmentation part 9.1296137 magnetization Broyden mixing: rms(total) = 0.14612E+00 rms(broyden)= 0.14612E+00 rms(prec ) = 0.16964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8808 2.4902 1.4342 0.8678 0.8678 1.0244 0.7633 0.3312 0.0974 0.0516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38080.76910183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53153736 PAW double counting = 34794.71242852 -34125.09922602 entropy T*S EENTRO = 0.01720628 eigenvalues EBANDS = -2582.10959361 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12347901 eV energy without entropy = -445.14068529 energy(sigma->0) = -445.12921444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.2372296E-03 (-0.2418599E-04) number of electron 325.9999846 magnetization augmentation part 9.1300901 magnetization Broyden mixing: rms(total) = 0.14578E+00 rms(broyden)= 0.14578E+00 rms(prec ) = 0.16927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8537 2.4839 1.4380 0.8847 0.8847 1.0364 0.7681 0.3307 0.2588 0.2261 0.2261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38080.77998016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53208745 PAW double counting = 34795.09894211 -34125.48608555 entropy T*S EENTRO = 0.01722858 eigenvalues EBANDS = -2582.09870452 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12324178 eV energy without entropy = -445.14047037 energy(sigma->0) = -445.12898464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) : 0.3502276E-02 (-0.3059101E-04) number of electron 325.9999846 magnetization augmentation part 9.1311791 magnetization Broyden mixing: rms(total) = 0.14498E+00 rms(broyden)= 0.14498E+00 rms(prec ) = 0.16839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9539 2.4848 0.9484 1.2079 1.2079 0.9826 0.9826 0.7177 0.7177 0.3292 0.4571 0.4571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38080.65477704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51869359 PAW double counting = 34778.36670627 -34108.74646470 entropy T*S EENTRO = 0.01810227 eigenvalues EBANDS = -2582.21527019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11973950 eV energy without entropy = -445.13784177 energy(sigma->0) = -445.12577359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1961701E-01 (-0.1877177E-02) number of electron 325.9999846 magnetization augmentation part 9.1418955 magnetization Broyden mixing: rms(total) = 0.14016E+00 rms(broyden)= 0.14016E+00 rms(prec ) = 0.16228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0681 2.5027 1.3481 1.3481 1.2983 1.2983 1.1086 1.1086 0.8115 0.8115 0.3294 0.4261 0.4261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38079.79332751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43141218 PAW double counting = 34670.08970056 -34000.40588707 entropy T*S EENTRO = 0.02056580 eigenvalues EBANDS = -2583.03585675 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10012250 eV energy without entropy = -445.12068830 energy(sigma->0) = -445.10697777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1954735E-03 (-0.6674304E-02) number of electron 325.9999846 magnetization augmentation part 9.1157458 magnetization Broyden mixing: rms(total) = 0.14945E+00 rms(broyden)= 0.14944E+00 rms(prec ) = 0.17117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1583 2.5217 1.9166 1.9166 1.4165 1.4165 1.0674 1.0674 0.8787 0.8787 0.8005 0.3294 0.4238 0.4238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38083.73601141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67739001 PAW double counting = 34928.82407163 -34259.29152001 entropy T*S EENTRO = 0.02092162 eigenvalues EBANDS = -2579.18804917 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.09992702 eV energy without entropy = -445.12084864 energy(sigma->0) = -445.10690090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.3588919E-01 (-0.1852274E-02) number of electron 325.9999847 magnetization augmentation part 9.1476155 magnetization Broyden mixing: rms(total) = 0.69436E-01 rms(broyden)= 0.68780E-01 rms(prec ) = 0.72719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1766 2.5639 2.2933 2.2933 1.3377 1.3377 1.0339 1.0339 0.8780 0.8780 0.8235 0.8235 0.3294 0.4230 0.4230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38087.43846239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78014869 PAW double counting = 35008.96445947 -34339.47228123 entropy T*S EENTRO = -0.01953883 eigenvalues EBANDS = -2575.47163385 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06403783 eV energy without entropy = -445.04449900 energy(sigma->0) = -445.05752489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.1604932E-01 (-0.3415656E-02) number of electron 325.9999848 magnetization augmentation part 9.1963375 magnetization Broyden mixing: rms(total) = 0.11353E+00 rms(broyden)= 0.11279E+00 rms(prec ) = 0.13000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0986 2.5837 2.0521 2.0521 1.3205 1.3205 1.0210 1.0210 0.9117 0.7919 0.7919 0.7179 0.7179 0.3294 0.4235 0.4235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38088.64980393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79181066 PAW double counting = 34934.91457974 -34265.39055974 entropy T*S EENTRO = -0.02721523 eigenvalues EBANDS = -2574.31216895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08008715 eV energy without entropy = -445.05287192 energy(sigma->0) = -445.07101541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1657412E-01 (-0.1573898E-02) number of electron 325.9999847 magnetization augmentation part 9.1651355 magnetization Broyden mixing: rms(total) = 0.39123E-01 rms(broyden)= 0.38526E-01 rms(prec ) = 0.40085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 2.4368 2.3464 2.3464 1.3077 1.3077 0.8750 0.8750 1.0431 1.0431 0.9270 0.9270 0.7644 0.7644 0.3294 0.4233 0.4233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38087.71533955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79483689 PAW double counting = 34921.40270463 -34251.86673927 entropy T*S EENTRO = -0.02326009 eigenvalues EBANDS = -2575.24898594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06351303 eV energy without entropy = -445.04025294 energy(sigma->0) = -445.05575967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) :-0.6947444E-02 (-0.3402893E-03) number of electron 325.9999848 magnetization augmentation part 9.1892329 magnetization Broyden mixing: rms(total) = 0.66122E-01 rms(broyden)= 0.65995E-01 rms(prec ) = 0.75976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 2.5099 2.5099 1.3182 1.3182 1.6087 1.6087 1.0337 1.0337 0.9969 0.9969 0.9061 0.9061 0.7680 0.4232 0.4232 0.3294 0.5961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38087.90762427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75964900 PAW double counting = 34857.88759216 -34188.32432180 entropy T*S EENTRO = -0.02892464 eigenvalues EBANDS = -2575.05010123 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07046047 eV energy without entropy = -445.04153584 energy(sigma->0) = -445.06081893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2312 total energy-change (2. order) : 0.3630368E-02 (-0.3742880E-03) number of electron 325.9999847 magnetization augmentation part 9.1623853 magnetization Broyden mixing: rms(total) = 0.37598E-01 rms(broyden)= 0.37087E-01 rms(prec ) = 0.39457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 2.9392 2.5501 1.3341 1.3341 1.9546 1.9546 1.0319 1.0319 1.1643 0.9256 0.9256 0.9606 0.7889 0.7889 0.3294 0.4233 0.4233 0.5429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38087.66972224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77878896 PAW double counting = 34863.35685017 -34193.79597855 entropy T*S EENTRO = -0.01981057 eigenvalues EBANDS = -2575.31022816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06683011 eV energy without entropy = -445.04701953 energy(sigma->0) = -445.06022658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1511122E-02 (-0.3682517E-03) number of electron 325.9999847 magnetization augmentation part 9.1771068 magnetization Broyden mixing: rms(total) = 0.17970E-01 rms(broyden)= 0.17906E-01 rms(prec ) = 0.20245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1893 3.1104 2.5520 1.3389 1.3389 1.9769 1.9769 1.0844 1.0844 1.2561 0.9206 0.9206 1.0178 0.4233 0.4233 0.3294 0.7666 0.7666 0.7793 0.5304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38087.57182219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74830468 PAW double counting = 34797.85826108 -34128.26328560 entropy T*S EENTRO = -0.02532835 eigenvalues EBANDS = -2575.40774114 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06834123 eV energy without entropy = -445.04301288 energy(sigma->0) = -445.05989844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1286158E-02 (-0.4932867E-03) number of electron 325.9999847 magnetization augmentation part 9.1889358 magnetization Broyden mixing: rms(total) = 0.31902E-01 rms(broyden)= 0.31873E-01 rms(prec ) = 0.36219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1602 2.9828 2.5166 1.3386 1.3386 2.0280 2.0280 1.1136 1.1136 1.3667 1.0090 0.9024 0.9024 0.8673 0.7228 0.7228 0.3294 0.4233 0.4233 0.5374 0.5374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38087.06994641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71462776 PAW double counting = 34748.02934340 -34078.40385593 entropy T*S EENTRO = -0.02679904 eigenvalues EBANDS = -2575.90626747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06962739 eV energy without entropy = -445.04282835 energy(sigma->0) = -445.06069437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.2143791E-03 (-0.2130907E-04) number of electron 325.9999847 magnetization augmentation part 9.1859292 magnetization Broyden mixing: rms(total) = 0.25103E-01 rms(broyden)= 0.25101E-01 rms(prec ) = 0.28603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1549 3.1645 2.5058 1.3387 1.3387 1.8319 1.8319 1.2283 1.2283 1.4036 1.1023 0.7593 0.7593 0.8901 0.8901 0.8358 0.7226 0.7226 0.3294 0.4233 0.4233 0.5238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38087.13025746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72153817 PAW double counting = 34757.23821402 -34087.61704205 entropy T*S EENTRO = -0.02620529 eigenvalues EBANDS = -2575.84893069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06941301 eV energy without entropy = -445.04320772 energy(sigma->0) = -445.06067791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1461505E-02 (-0.1242357E-04) number of electron 325.9999847 magnetization augmentation part 9.1914907 magnetization Broyden mixing: rms(total) = 0.39211E-01 rms(broyden)= 0.39193E-01 rms(prec ) = 0.44975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2496 3.2073 3.2073 2.5425 1.3386 1.3386 1.7474 1.7474 1.6219 1.0157 1.0157 1.0752 0.9460 0.9460 0.9412 0.9412 0.4233 0.4233 0.3294 0.7529 0.7529 0.5889 0.5889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38087.17974883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71714567 PAW double counting = 34757.88029092 -34088.25331547 entropy T*S EENTRO = -0.02761843 eigenvalues EBANDS = -2575.80089867 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07087451 eV energy without entropy = -445.04325608 energy(sigma->0) = -445.06166837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.5782978E-03 (-0.2306815E-04) number of electron 325.9999847 magnetization augmentation part 9.1858260 magnetization Broyden mixing: rms(total) = 0.20888E-01 rms(broyden)= 0.20839E-01 rms(prec ) = 0.23668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 4.1942 2.6159 2.6159 1.3386 1.3386 1.7755 1.7755 1.0152 1.0152 1.1134 1.1134 1.2315 1.2315 0.4233 0.4233 0.3294 0.8764 0.8764 0.8711 0.7673 0.7673 0.6144 0.6144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38086.89481282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71166925 PAW double counting = 34767.23415368 -34097.60023428 entropy T*S EENTRO = -0.02571627 eigenvalues EBANDS = -2576.08862607 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07029621 eV energy without entropy = -445.04457995 energy(sigma->0) = -445.06172413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.9868831E-04 (-0.3099668E-04) number of electron 325.9999847 magnetization augmentation part 9.1817039 magnetization Broyden mixing: rms(total) = 0.96896E-02 rms(broyden)= 0.96269E-02 rms(prec ) = 0.10937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2097 4.0889 2.6368 2.6368 1.3386 1.3386 1.7339 1.7339 1.1978 1.1978 0.9890 0.9890 1.2216 1.2216 0.4233 0.4233 0.3294 0.8813 0.8813 0.8546 0.7598 0.7598 0.6155 0.6155 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38086.92775977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72147887 PAW double counting = 34776.33330457 -34106.70434797 entropy T*S EENTRO = -0.02438308 eigenvalues EBANDS = -2576.06195781 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07039490 eV energy without entropy = -445.04601182 energy(sigma->0) = -445.06226721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5307495E-04 (-0.9832915E-05) number of electron 325.9999847 magnetization augmentation part 9.1792545 magnetization Broyden mixing: rms(total) = 0.49137E-02 rms(broyden)= 0.48773E-02 rms(prec ) = 0.54686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2036 4.3350 2.2600 2.2600 1.3386 1.3386 2.0962 1.5939 1.5939 1.1466 1.1466 0.9917 0.9917 1.0039 1.0039 0.8955 0.8955 0.6705 0.6705 0.7313 0.7313 0.4233 0.4233 0.3294 0.6095 0.6095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38086.90882152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72385821 PAW double counting = 34778.91082854 -34109.28384975 entropy T*S EENTRO = -0.02369187 eigenvalues EBANDS = -2576.08204189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07044798 eV energy without entropy = -445.04675611 energy(sigma->0) = -445.06255069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1296 total energy-change (2. order) :-0.4996321E-04 (-0.1383046E-05) number of electron 325.9999847 magnetization augmentation part 9.1793485 magnetization Broyden mixing: rms(total) = 0.53128E-02 rms(broyden)= 0.53111E-02 rms(prec ) = 0.58531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 4.4956 2.5112 2.3123 2.3123 1.3386 1.3386 1.4809 1.4809 1.5983 1.5983 1.0414 1.0414 0.9051 0.9051 0.4233 0.4233 0.3294 0.9130 0.9130 0.9331 0.9331 0.7762 0.7762 0.6157 0.6157 0.5379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38086.83963768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72061111 PAW double counting = 34773.75028006 -34104.12103115 entropy T*S EENTRO = -0.02366421 eigenvalues EBANDS = -2576.15032636 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07049794 eV energy without entropy = -445.04683373 energy(sigma->0) = -445.06260987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.9669483E-04 (-0.7449876E-05) number of electron 325.9999847 magnetization augmentation part 9.1790331 magnetization Broyden mixing: rms(total) = 0.58622E-02 rms(broyden)= 0.58542E-02 rms(prec ) = 0.60551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 4.6367 2.6345 2.6345 2.4481 1.3387 1.3387 1.9415 1.9415 1.6645 1.6645 1.0160 1.0160 0.9541 0.9541 0.8096 0.8096 0.9171 0.9171 0.4233 0.4233 0.3294 0.7662 0.7662 0.6682 0.6682 0.6076 0.6076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38086.56283847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71197503 PAW double counting = 34758.51152672 -34088.87776533 entropy T*S EENTRO = -0.02316619 eigenvalues EBANDS = -2576.42359669 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07059464 eV energy without entropy = -445.04742844 energy(sigma->0) = -445.06287257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.8424787E-04 (-0.1219406E-04) number of electron 325.9999847 magnetization augmentation part 9.1755018 magnetization Broyden mixing: rms(total) = 0.66963E-02 rms(broyden)= 0.66630E-02 rms(prec ) = 0.76878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 5.5891 2.8174 2.5716 2.5716 2.4295 1.3387 1.3387 1.5963 1.5963 1.3691 1.0248 1.0248 0.8028 0.8028 0.9437 0.9437 0.8472 0.8472 0.4233 0.4233 0.3294 0.8714 0.8714 0.7736 0.7736 0.7102 0.5901 0.5901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38086.48955741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71747811 PAW double counting = 34764.38510265 -34094.75756297 entropy T*S EENTRO = -0.02189956 eigenvalues EBANDS = -2576.49751000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07067888 eV energy without entropy = -445.04877932 energy(sigma->0) = -445.06337903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5513499E-04 (-0.6101294E-05) number of electron 325.9999847 magnetization augmentation part 9.1774852 magnetization Broyden mixing: rms(total) = 0.18970E-02 rms(broyden)= 0.18266E-02 rms(prec ) = 0.19229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 6.2992 2.5941 2.5941 2.7327 2.4912 1.3387 1.3387 1.5306 1.5306 1.0838 1.0838 1.2080 1.2080 1.0170 1.0170 0.8452 0.8452 0.4233 0.4233 0.3294 0.9620 0.9620 0.8073 0.8073 0.8577 0.6988 0.6988 0.6014 0.6014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38086.63166127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72011737 PAW double counting = 34770.47098579 -34100.84506805 entropy T*S EENTRO = -0.02318066 eigenvalues EBANDS = -2576.35508722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07062375 eV energy without entropy = -445.04744309 energy(sigma->0) = -445.06289686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.2234173E-04 (-0.4649909E-05) number of electron 325.9999847 magnetization augmentation part 9.1764181 magnetization Broyden mixing: rms(total) = 0.12198E-02 rms(broyden)= 0.12187E-02 rms(prec ) = 0.13515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 6.5523 2.7619 2.7619 2.5377 2.5377 1.3387 1.3387 1.3692 1.3692 1.3984 1.3984 1.1106 1.1106 0.9918 0.9918 0.9922 0.9922 0.8226 0.8226 0.4233 0.4233 0.3294 0.8624 0.8624 0.7727 0.7272 0.7272 0.5953 0.5953 0.5987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23375.71139609 -Hartree energ DENC = -38086.69008239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72505477 PAW double counting = 34777.18731440 -34107.56475029 entropy T*S EENTRO = -0.02289044 eigenvalues EBANDS = -2576.29856243 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07064609 eV energy without entropy = -445.04775565 energy(sigma->0) = -445.06301594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.9069809E-05 (-0.1022769E-05) number of electron 325.9999847 magnetization augmentation part 9.1764181 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN 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----------------------------------------------------------------------------------- 6.50565 7.78908 0.68226 -0.001368 0.003902 0.020365 6.50954 9.75582 4.81654 0.001153 0.000686 -0.048412 0.75763 7.78249 2.08611 0.000651 0.005483 -0.016819 0.75717 9.71087 3.44208 0.007458 0.007323 0.047351 6.57139 13.71812 4.73659 -0.090061 -0.324190 -0.209966 0.78818 13.61296 3.32347 0.045430 0.001457 0.142013 6.49488 11.62197 0.71946 0.084630 -0.012663 -0.013660 6.47771 5.81639 4.79043 -0.001139 0.010315 -0.013591 0.76149 11.61238 2.07769 0.016468 0.015122 -0.011349 0.72897 5.79716 3.40265 0.001338 0.011301 0.015038 2.45629 16.65707 5.65658 0.052959 -0.453544 0.220247 6.50880 7.79857 6.12263 -0.002018 0.000572 0.024354 6.50836 9.73218 10.17849 -0.000868 -0.024435 -0.062139 0.75937 7.81981 7.52142 0.003178 -0.003905 -0.032065 0.76584 9.80165 8.80936 0.000395 0.029832 0.079075 6.50774 13.60549 10.28190 0.145456 -0.008611 -0.091215 0.76523 13.75264 8.93365 -0.008753 -1.376791 0.485478 6.51977 11.75269 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13.66436 8.94400 -0.063383 -0.040006 -0.079866 2.68666 11.73926 6.10157 -0.032922 0.143514 0.017291 2.64676 5.79678 10.21596 0.001939 0.009128 -0.015664 4.60640 11.76987 7.49326 -0.014636 -0.037010 -0.037658 4.56196 5.81507 8.83113 -0.002003 0.008050 0.017780 4.63871 16.69965 8.04647 -0.182776 -0.362357 -0.160488 2.74600 15.07448 5.59660 -0.286777 -0.260595 0.287400 0.85733 14.93838 2.28601 -0.014891 0.065739 -0.037531 2.56210 4.50723 5.85987 0.002734 -0.006909 0.005242 0.64379 4.48649 2.34079 0.003483 -0.010833 -0.001430 2.78817 14.91842 0.50159 0.018609 0.087023 0.071266 1.01224 15.24546 8.36745 -0.106273 1.467889 -1.061218 2.56073 4.48972 0.44479 0.003863 -0.008203 0.001367 0.64648 4.53813 7.74043 0.003573 -0.011705 -0.001488 6.57562 15.01913 5.76813 0.213151 0.337811 0.139498 4.70122 14.96970 2.30242 0.040671 0.041057 -0.071630 6.39199 4.51572 5.86389 0.001907 -0.013649 0.003096 4.47837 4.49610 2.34009 0.002391 -0.010420 -0.002719 6.60817 14.93541 0.47379 -0.050692 0.106600 0.074603 4.54471 15.08170 8.05655 0.097225 0.294686 0.010671 6.39317 4.49039 0.44348 0.005148 -0.007315 -0.000830 4.47682 4.52596 7.74382 0.004606 -0.012113 -0.001918 0.09693 15.03274 1.62702 -0.008049 -0.027848 0.007053 7.15219 4.43512 6.51660 0.003125 0.007633 0.002626 1.40268 4.39957 1.68893 0.001046 0.007011 -0.002880 2.01644 15.03305 1.14363 0.034031 -0.003144 -0.010533 0.46236 15.79444 7.75452 0.211987 -0.530295 0.600323 7.15170 4.40301 1.09591 0.000413 0.005888 0.001244 1.40896 4.44761 7.09170 0.001338 0.005757 -0.003796 7.25243 15.72738 5.68675 -0.334412 -0.158677 -0.109153 3.94003 15.04653 1.63755 -0.016836 -0.030219 0.056843 3.32128 4.42388 6.51303 0.004595 0.011010 0.001723 5.23671 4.40755 1.68773 0.001144 0.009565 -0.001753 5.84980 15.03855 1.13006 -0.047159 0.038670 0.050729 3.31977 4.40455 1.09676 -0.000555 0.006528 0.002437 5.23826 4.44141 7.09282 0.002129 0.004207 -0.003065 3.33822 19.01540 7.07451 -0.043077 0.352319 0.118114 3.57381 17.35124 6.79693 0.328359 0.672540 -0.764783 6.13038 17.19831 7.79650 -0.140985 -0.002964 -0.020175 2.40888 17.12116 4.14418 -0.080592 0.565491 0.033369 4.18305 17.24997 9.47135 -0.033222 0.079905 -0.280062 0.93911 16.93172 6.21436 0.571457 -0.002824 -0.267545 3.31836 19.97367 7.19950 -0.080214 -0.057469 0.044553 4.48800 17.92744 5.52782 -0.128061 -0.511819 0.811811 ----------------------------------------------------------------------------------- total drift: 0.039167 -0.029980 0.046321 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.0706551597 eV energy without entropy= -445.0478245761 energy(sigma->0) = -445.06304497 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.717 5 0.704 0.926 0.161 1.792 6 0.708 0.930 0.152 1.790 7 0.724 0.942 0.060 1.727 8 0.706 0.915 0.148 1.769 9 0.724 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.623 0.937 0.475 2.035 12 0.724 0.928 0.057 1.710 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.723 0.920 0.060 1.703 16 0.710 0.933 0.152 1.795 17 0.705 0.932 0.181 1.817 18 0.724 0.925 0.057 1.705 19 0.706 0.918 0.148 1.772 20 0.725 0.912 0.054 1.691 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.935 0.063 1.720 26 0.706 0.914 0.158 1.777 27 0.709 0.925 0.152 1.786 28 0.724 0.944 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.724 0.942 0.060 1.726 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.724 0.926 0.057 1.708 35 0.723 0.923 0.060 1.706 36 0.710 0.934 0.152 1.795 37 0.706 0.917 0.156 1.779 38 0.723 0.920 0.056 1.699 39 0.706 0.918 0.148 1.772 40 0.723 0.921 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.621 0.941 0.480 2.042 43 1.237 2.978 0.006 4.220 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.193 48 1.242 2.957 0.009 4.209 49 1.247 2.931 0.009 4.187 50 1.247 2.933 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.934 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.237 2.967 0.005 4.209 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.144 0.005 0.000 0.150 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 0.136 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 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.007 0.001 0.144 74 1.009 2.020 0.011 3.039 75 1.474 3.750 0.006 5.230 76 1.476 3.749 0.006 5.231 77 1.476 3.744 0.006 5.226 78 1.473 3.747 0.005 5.225 79 1.471 3.746 0.007 5.224 80 1.499 3.595 0.004 5.098 -------------------------------------------------- tot 61.80 110.38 5.00 177.19 total amount of memory used by VASP MPI-rank0 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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): 858.489 User time (sec): 856.473 System time (sec): 2.016 Elapsed time (sec): 858.530 Maximum memory used (kb): 1606196. Average memory used (kb): N/A Minor page faults: 188920 Major page faults: 0 Voluntary context switches: 9313