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 13:59:17 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 2.38 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 0.193- 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 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.38 6 0.103 0.538 0.307- 44 1.69 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 2.37 3 2.38 11 0.321 0.657 0.522- 43 1.59 76 1.59 78 1.62 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 0.850 0.537 0.949- 55 1.68 37 2.35 17 2.35 7 2.36 17 0.100 0.543 0.824- 48 1.61 16 2.35 36 2.36 20 2.43 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.229 0.943- 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 2.43 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 2.38 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 2.38 1 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 0.540 0.433- 43 1.67 27 2.35 6 2.36 38 2.40 27 0.607 0.540 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 2.37 31 2.37 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 2.37 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 0.350 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 0.349 0.537 0.951- 47 1.68 37 2.34 28 2.35 17 2.36 37 0.598 0.539 0.825- 56 1.68 36 2.34 16 2.35 40 2.38 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 0.692- 38 2.37 18 2.38 35 2.38 37 2.38 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 1.58 77 1.58 56 1.61 74 1.77 43 0.357 0.595 0.517- 11 1.59 26 1.67 44 0.112 0.590 0.211- 59 1.01 6 1.69 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 1.00 17 1.61 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 0.614 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 0.594 0.596 0.743- 42 1.61 37 1.68 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 0.715- 48 1.00 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 0.467 0.685 0.626- 80 1.64 11 1.74 42 1.77 75 0.798 0.679 0.720- 42 1.58 76 0.314 0.677 0.383- 11 1.59 77 0.546 0.681 0.873- 42 1.58 78 0.126 0.668 0.572- 11 1.62 79 0.433 0.789 0.664- 73 0.97 80 0.584 0.707 0.511- 74 1.64 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848953550 0.307553540 0.062920350 0.849446470 0.385209830 0.444392480 0.098870940 0.307291880 0.192521250 0.098821870 0.383431390 0.317652950 0.857267550 0.541519270 0.436955360 0.102968130 0.537505240 0.306817310 0.847696020 0.458861720 0.066309110 0.845317410 0.229658760 0.442060230 0.099368760 0.458525680 0.191734420 0.095130790 0.228903260 0.313945810 0.321183340 0.656916860 0.522406350 0.849372900 0.307923820 0.564941100 0.849324200 0.384263050 0.939165850 0.099097300 0.308757620 0.694047600 0.099926140 0.387021960 0.812981460 0.849679660 0.537229520 0.948838950 0.100131200 0.542875150 0.824003330 0.850803190 0.464074660 0.561612800 0.845372000 0.228893400 0.942525200 0.099741700 0.465470770 0.691259290 0.095470560 0.229939250 0.814963320 0.349020850 0.307535560 0.063035730 0.349540820 0.384922320 0.443588150 0.599042940 0.307703530 0.192551960 0.600054200 0.383655910 0.318205910 0.353782690 0.540071130 0.432789660 0.606899510 0.539538210 0.310224480 0.352339920 0.458871710 0.067862860 0.345158000 0.229400720 0.441893640 0.601287360 0.459763770 0.196122850 0.595290080 0.229243910 0.313997260 0.348698880 0.307682210 0.564795940 0.350266990 0.384363410 0.939780420 0.598971180 0.308271960 0.693346110 0.599694400 0.386357910 0.812206230 0.349488560 0.536824260 0.950769100 0.598180740 0.539445900 0.824967450 0.350513040 0.463620530 0.562890120 0.345389380 0.228887730 0.942697430 0.601110560 0.464705390 0.691544750 0.595311810 0.229607740 0.814856440 0.604840900 0.659444310 0.742158230 0.356646590 0.595241810 0.516953670 0.111904840 0.589871030 0.210873040 0.334356350 0.177967410 0.540709260 0.084029620 0.177150330 0.216003760 0.363913870 0.589093020 0.046349780 0.132473450 0.601691270 0.772329110 0.334181390 0.177280440 0.041031820 0.084382180 0.179189770 0.714250140 0.858190670 0.592995430 0.532342040 0.613700070 0.591049760 0.212246950 0.834141710 0.178302140 0.541081600 0.584422770 0.177530140 0.215937100 0.862115450 0.589760460 0.043831290 0.593539030 0.595887930 0.743480230 0.834299410 0.177306780 0.040909330 0.584223700 0.178708790 0.714565910 0.012590550 0.593563160 0.150101700 0.933324940 0.175124360 0.601311340 0.183037040 0.173720340 0.155846130 0.263172310 0.593579670 0.105538150 0.059925800 0.623734230 0.715449440 0.933258950 0.173856140 0.101122940 0.183856680 0.175618200 0.654380160 0.946281790 0.621062950 0.524759200 0.514123540 0.594109360 0.151193170 0.433408840 0.174681910 0.600980910 0.683363790 0.174038010 0.155736090 0.763329130 0.593826860 0.104342480 0.433209130 0.173917440 0.101201580 0.683563350 0.175372280 0.654485550 0.436063480 0.750754670 0.652659010 0.466702650 0.685463070 0.626335340 0.798343120 0.678893100 0.719721410 0.314198790 0.676537990 0.383271700 0.546370670 0.680989140 0.873042710 0.125677660 0.668445380 0.572397670 0.432699920 0.788885180 0.664473720 0.584192990 0.707489570 0.510666710 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) 0.84895355 0.30755354 0.06292035 0.84944647 0.38520983 0.44439248 0.09887094 0.30729188 0.19252125 0.09882187 0.38343139 0.31765295 0.85726755 0.54151927 0.43695536 0.10296813 0.53750524 0.30681731 0.84769602 0.45886172 0.06630911 0.84531741 0.22965876 0.44206023 0.09936876 0.45852568 0.19173442 0.09513079 0.22890326 0.31394581 0.32118334 0.65691686 0.52240635 0.84937290 0.30792382 0.56494110 0.84932420 0.38426305 0.93916585 0.09909730 0.30875762 0.69404760 0.09992614 0.38702196 0.81298146 0.84967966 0.53722952 0.94883895 0.10013120 0.54287515 0.82400333 0.85080319 0.46407466 0.56161280 0.84537200 0.22889340 0.94252520 0.09974170 0.46547077 0.69125929 0.09547056 0.22993925 0.81496332 0.34902085 0.30753556 0.06303573 0.34954082 0.38492232 0.44358815 0.59904294 0.30770353 0.19255196 0.60005420 0.38365591 0.31820591 0.35378269 0.54007113 0.43278966 0.60689951 0.53953821 0.31022448 0.35233992 0.45887171 0.06786286 0.34515800 0.22940072 0.44189364 0.60128736 0.45976377 0.19612285 0.59529008 0.22924391 0.31399726 0.34869888 0.30768221 0.56479594 0.35026699 0.38436341 0.93978042 0.59897118 0.30827196 0.69334611 0.59969440 0.38635791 0.81220623 0.34948856 0.53682426 0.95076910 0.59818074 0.53944590 0.82496745 0.35051304 0.46362053 0.56289012 0.34538938 0.22888773 0.94269743 0.60111056 0.46470539 0.69154475 0.59531181 0.22960774 0.81485644 0.60484090 0.65944431 0.74215823 0.35664659 0.59524181 0.51695367 0.11190484 0.58987103 0.21087304 0.33435635 0.17796741 0.54070926 0.08402962 0.17715033 0.21600376 0.36391387 0.58909302 0.04634978 0.13247345 0.60169127 0.77232911 0.33418139 0.17728044 0.04103182 0.08438218 0.17918977 0.71425014 0.85819067 0.59299543 0.53234204 0.61370007 0.59104976 0.21224695 0.83414171 0.17830214 0.54108160 0.58442277 0.17753014 0.21593710 0.86211545 0.58976046 0.04383129 0.59353903 0.59588793 0.74348023 0.83429941 0.17730678 0.04090933 0.58422370 0.17870879 0.71456591 0.01259055 0.59356316 0.15010170 0.93332494 0.17512436 0.60131134 0.18303704 0.17372034 0.15584613 0.26317231 0.59357967 0.10553815 0.05992580 0.62373423 0.71544944 0.93325895 0.17385614 0.10112294 0.18385668 0.17561820 0.65438016 0.94628179 0.62106295 0.52475920 0.51412354 0.59410936 0.15119317 0.43340884 0.17468191 0.60098091 0.68336379 0.17403801 0.15573609 0.76332913 0.59382686 0.10434248 0.43320913 0.17391744 0.10120158 0.68356335 0.17537228 0.65448555 0.43606348 0.75075467 0.65265901 0.46670265 0.68546307 0.62633534 0.79834312 0.67889310 0.71972141 0.31419879 0.67653799 0.38327170 0.54637067 0.68098914 0.87304271 0.12567766 0.66844538 0.57239767 0.43269992 0.78888518 0.66447372 0.58419299 0.70748957 0.51066671 position of ions in cartesian coordinates (Angst): 6.50561595 7.78916246 0.68188419 6.50939324 9.75590120 4.81599685 0.75765790 7.78253561 2.08640284 0.75728187 9.71086007 3.44248761 6.56932696 13.71462534 4.73539884 0.78905508 13.61296521 3.32505896 6.49597937 11.62122369 0.71860907 6.47775184 5.81638369 4.79072165 0.76147274 11.61271308 2.07787576 0.72899676 5.79724974 3.40231237 2.46126005 16.63720778 5.66145344 6.50882947 7.79854025 6.12241359 6.50845628 9.73192286 10.17798450 0.75939252 7.81965724 7.52157429 0.76574400 9.80179556 8.81049146 6.51118020 13.60598227 10.28281440 0.76731540 13.74896462 8.92993833 6.51978993 11.75324765 6.08634393 6.47817017 5.79700003 10.21439065 0.76433062 11.78860582 7.49135665 0.73160045 5.82348743 8.83196939 2.67458168 7.78870710 0.68313460 2.67856626 9.74861966 4.80728011 4.59052595 7.79296114 2.08673565 4.59827534 9.71654631 3.44848018 2.71107213 13.67794945 4.69025407 4.65073164 13.66445261 3.36198335 2.70001604 11.62147670 0.73544746 2.64498027 5.80984851 4.78891627 4.60772517 11.64406919 2.12543432 4.56176741 5.80587711 3.40286995 2.67211439 7.79242119 6.12084045 2.68413097 9.73446459 10.18464475 4.58997605 7.80735731 7.51397206 4.59551816 9.78497770 8.80209009 2.67816578 13.59571857 10.30373194 4.58391883 13.66211475 8.94038675 2.68601648 11.74174627 6.10018658 2.64675336 5.79685643 10.21625715 4.60637033 11.76922165 7.49445026 4.56193393 5.81509154 8.83081110 4.63495630 16.70121848 8.04296170 2.73301848 15.07521313 5.60236133 0.85753798 14.93919168 2.28528596 2.56220615 4.50723822 5.85980684 0.64392738 4.48654469 2.34088891 2.78870838 14.91948764 0.50230462 1.01515729 15.23855344 8.36993137 2.56086541 4.48983988 0.44467250 0.64662908 4.53819595 7.74051447 6.57640092 15.01832086 5.76912910 4.70284501 14.96904443 2.30017538 6.39211134 4.51571566 5.86384198 4.47849013 4.49616383 2.34016650 6.60647690 14.93639136 0.47501109 4.54834894 15.09157689 8.05728856 6.39331981 4.49050697 0.44334505 4.47696464 4.52601456 7.74393655 0.09648264 15.03269930 1.62669115 7.15216235 4.43523457 6.51656733 1.40263114 4.39967607 1.68894503 2.01671573 15.03311744 1.14374437 0.45921740 15.79681786 7.75351160 7.15165666 4.40311537 1.09589559 1.40891212 4.44774166 7.09168793 7.25145198 15.72916448 5.68695189 3.93978010 15.04653247 1.63851969 3.32125528 4.42402899 6.51298638 5.23668506 4.40772145 1.68775250 5.84946746 15.03937782 1.13078658 3.31972488 4.40466787 1.09674783 5.23821431 4.44151344 7.09283007 3.34159805 19.01376292 7.07303538 3.57638908 17.36017480 6.78775893 6.11778316 17.19378243 7.79980805 2.40773675 17.13413644 4.15361506 4.18689308 17.24686716 9.46139084 0.96308048 16.92918138 6.20322237 3.31582276 19.97946385 7.20107447 4.47672930 17.91802235 5.53422791 -------------------------------------------------------------------------------------------------------- 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 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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 2359 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2095097E+04 (-0.1161165E+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 = 23400.53759008 -Hartree energ DENC = -37576.35030627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22056805 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00641235 eigenvalues EBANDS = -539.39178805 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.09700434 eV energy without entropy = 2095.10341669 energy(sigma->0) = 2095.09914179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2234166E+04 (-0.2147087E+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 = 23400.53759008 -Hartree energ DENC = -37576.35030627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22056805 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00599689 eigenvalues EBANDS = -2773.57036617 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.06916453 eV energy without entropy = -139.07516143 energy(sigma->0) = -139.07116350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3225748E+03 (-0.3192342E+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 = 23400.53759008 -Hartree energ DENC = -37576.35030627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22056805 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01325775 eigenvalues EBANDS = -3096.15247494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.64401245 eV energy without entropy = -461.65727020 energy(sigma->0) = -461.64843170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1280698E+02 (-0.1270857E+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 = 23400.53759008 -Hartree energ DENC = -37576.35030627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22056805 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02932071 eigenvalues EBANDS = -3108.91687361 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.45098959 eV energy without entropy = -474.42166887 energy(sigma->0) = -474.44121602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4248404E+00 (-0.4238761E+00) number of electron 325.9999818 magnetization augmentation part 11.8859756 magnetization Broyden mixing: rms(total) = 0.42245E+01 rms(broyden)= 0.42207E+01 rms(prec ) = 0.43809E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -37576.35030627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22056805 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02894406 eigenvalues EBANDS = -3109.34209065 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.87582996 eV energy without entropy = -474.84688591 energy(sigma->0) = -474.86618195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2920608E+02 (-0.1276614E+02) number of electron 325.9999838 magnetization augmentation part 9.4622721 magnetization Broyden mixing: rms(total) = 0.25185E+01 rms(broyden)= 0.25175E+01 rms(prec ) = 0.25475E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0559 1.0559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -37971.60539412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32240533 PAW double counting = 19935.42542596 -19266.06160883 entropy T*S EENTRO = 0.00435853 eigenvalues EBANDS = -2704.17439846 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66974730 eV energy without entropy = -445.67410583 energy(sigma->0) = -445.67120014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4754533E-01 (-0.1658259E+01) number of electron 325.9999839 magnetization augmentation part 8.8858883 magnetization Broyden mixing: rms(total) = 0.10716E+01 rms(broyden)= 0.10714E+01 rms(prec ) = 0.10981E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 1.1880 1.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38036.20014928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.85482517 PAW double counting = 28247.91530339 -27578.55581444 entropy T*S EENTRO = 0.01136601 eigenvalues EBANDS = -2645.06719711 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62220197 eV energy without entropy = -445.63356798 energy(sigma->0) = -445.62599064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3592932E+00 (-0.3509931E+00) number of electron 325.9999838 magnetization augmentation part 9.2787622 magnetization Broyden mixing: rms(total) = 0.55507E+00 rms(broyden)= 0.55411E+00 rms(prec ) = 0.59630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2418 1.7941 0.9657 0.9657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38048.74016783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.57448540 PAW double counting = 31584.23775829 -30914.49879988 entropy T*S EENTRO = -0.03375169 eigenvalues EBANDS = -2634.22189731 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.26290874 eV energy without entropy = -445.22915705 energy(sigma->0) = -445.25165817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.1716886E+00 (-0.5846940E+00) number of electron 325.9999837 magnetization augmentation part 9.1594355 magnetization Broyden mixing: rms(total) = 0.36146E+00 rms(broyden)= 0.36026E+00 rms(prec ) = 0.38518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2216 2.3675 1.0086 1.0086 0.5018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38082.82863831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.76364036 PAW double counting = 33528.76312569 -32859.40456114 entropy T*S EENTRO = 0.00340517 eigenvalues EBANDS = -2603.15103336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43459732 eV energy without entropy = -445.43800248 energy(sigma->0) = -445.43573237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1119430E+00 (-0.6505654E-01) number of electron 325.9999838 magnetization augmentation part 9.1165742 magnetization Broyden mixing: rms(total) = 0.26176E+00 rms(broyden)= 0.26172E+00 rms(prec ) = 0.28711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1826 2.3688 1.0566 1.0566 0.7155 0.7155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38103.84640603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62664595 PAW double counting = 35020.76472115 -34351.49463303 entropy T*S EENTRO = 0.00335397 eigenvalues EBANDS = -2583.79580060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.32265430 eV energy without entropy = -445.32600827 energy(sigma->0) = -445.32377229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1809335E+00 (-0.3708530E-01) number of electron 325.9999838 magnetization augmentation part 9.1302033 magnetization Broyden mixing: rms(total) = 0.14080E+00 rms(broyden)= 0.14075E+00 rms(prec ) = 0.16132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 2.4658 1.1073 1.1073 0.8648 0.8648 0.5696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38102.91273926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52553449 PAW double counting = 34943.17305688 -34273.71215479 entropy T*S EENTRO = 0.01494675 eigenvalues EBANDS = -2584.64982917 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.14172080 eV energy without entropy = -445.15666755 energy(sigma->0) = -445.14670305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.4851115E-01 (-0.1336479E-01) number of electron 325.9999838 magnetization augmentation part 9.1495434 magnetization Broyden mixing: rms(total) = 0.66953E-01 rms(broyden)= 0.66877E-01 rms(prec ) = 0.78457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1834 2.4883 0.9711 0.9711 1.1712 0.9779 0.9779 0.7261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38104.87910186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61163046 PAW double counting = 34968.04532562 -34298.51261466 entropy T*S EENTRO = 0.00074298 eigenvalues EBANDS = -2582.77865646 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.09320965 eV energy without entropy = -445.09395263 energy(sigma->0) = -445.09345731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.6799951E-02 (-0.3789031E-02) number of electron 325.9999838 magnetization augmentation part 9.2078477 magnetization Broyden mixing: rms(total) = 0.86851E-01 rms(broyden)= 0.86029E-01 rms(prec ) = 0.96208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1981 2.5655 1.7650 0.9732 0.9732 1.0476 1.0476 0.6064 0.6064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38106.52955001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66137707 PAW double counting = 34936.41770700 -34266.82241099 entropy T*S EENTRO = -0.02851707 eigenvalues EBANDS = -2581.21807988 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10000960 eV energy without entropy = -445.07149253 energy(sigma->0) = -445.09050391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1757140E-02 (-0.1526938E-02) number of electron 325.9999838 magnetization augmentation part 9.1731610 magnetization Broyden mixing: rms(total) = 0.34010E-01 rms(broyden)= 0.33320E-01 rms(prec ) = 0.40177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 2.5204 2.2739 0.9464 0.9464 1.1056 1.1056 0.8855 0.5914 0.5914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38108.62456003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82905002 PAW double counting = 34962.99013135 -34293.41118514 entropy T*S EENTRO = -0.00824096 eigenvalues EBANDS = -2579.29291198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.09825246 eV energy without entropy = -445.09001150 energy(sigma->0) = -445.09550547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1671248E-02 (-0.4932040E-03) number of electron 325.9999838 magnetization augmentation part 9.1895892 magnetization Broyden mixing: rms(total) = 0.28013E-01 rms(broyden)= 0.27741E-01 rms(prec ) = 0.31867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 2.7539 2.3194 0.9648 0.9648 1.1239 1.1239 0.9583 0.9583 0.5688 0.5688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38109.83898398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85944588 PAW double counting = 34948.08726032 -34278.50933898 entropy T*S EENTRO = -0.02286476 eigenvalues EBANDS = -2578.09490647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.09992371 eV energy without entropy = -445.07705895 energy(sigma->0) = -445.09230212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9174935E-03 (-0.1891726E-03) number of electron 325.9999838 magnetization augmentation part 9.1869122 magnetization Broyden mixing: rms(total) = 0.11948E-01 rms(broyden)= 0.11935E-01 rms(prec ) = 0.14380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 2.8407 2.4416 1.1761 1.1761 0.9707 0.9707 1.0340 1.0340 0.6906 0.5651 0.5651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.44095359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89336957 PAW double counting = 34948.33785230 -34278.76081397 entropy T*S EENTRO = -0.02014404 eigenvalues EBANDS = -2577.52961575 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10084120 eV energy without entropy = -445.08069716 energy(sigma->0) = -445.09412652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.2082117E-02 (-0.5724156E-04) number of electron 325.9999838 magnetization augmentation part 9.1895986 magnetization Broyden mixing: rms(total) = 0.18199E-01 rms(broyden)= 0.18191E-01 rms(prec ) = 0.21354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2547 2.8348 2.4738 1.3341 1.3341 0.9229 0.9229 1.1306 1.1306 0.9157 0.9157 0.5709 0.5709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.67901186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90314169 PAW double counting = 34940.95882596 -34271.38001130 entropy T*S EENTRO = -0.02164135 eigenvalues EBANDS = -2577.30369076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10292332 eV energy without entropy = -445.08128197 energy(sigma->0) = -445.09570954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.7615450E-03 (-0.1936738E-04) number of electron 325.9999838 magnetization augmentation part 9.1836427 magnetization Broyden mixing: rms(total) = 0.33983E-02 rms(broyden)= 0.31260E-02 rms(prec ) = 0.44041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 3.3927 2.5413 1.6784 1.3032 1.3032 0.9274 0.9274 1.0456 1.0456 0.9864 0.8192 0.5724 0.5724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.76958997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91565950 PAW double counting = 34946.99904899 -34277.42805087 entropy T*S EENTRO = -0.01811248 eigenvalues EBANDS = -2577.22210432 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10368486 eV energy without entropy = -445.08557238 energy(sigma->0) = -445.09764737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1771100E-02 (-0.4821954E-04) number of electron 325.9999838 magnetization augmentation part 9.1800732 magnetization Broyden mixing: rms(total) = 0.68004E-02 rms(broyden)= 0.67495E-02 rms(prec ) = 0.76951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 3.6114 2.5679 2.0147 1.2125 1.2125 0.9152 0.9152 1.1171 1.1171 0.9918 0.9918 0.7510 0.5702 0.5702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.94232288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93267773 PAW double counting = 34952.61659739 -34283.05216444 entropy T*S EENTRO = -0.01650918 eigenvalues EBANDS = -2577.06319887 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10545596 eV energy without entropy = -445.08894678 energy(sigma->0) = -445.09995290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6956869E-03 (-0.1549838E-04) number of electron 325.9999838 magnetization augmentation part 9.1816704 magnetization Broyden mixing: rms(total) = 0.30093E-02 rms(broyden)= 0.30049E-02 rms(prec ) = 0.34051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 4.2764 2.6885 2.3368 1.2776 1.2776 1.1869 1.1869 0.9350 0.9350 0.9632 0.9632 0.5705 0.5705 0.7180 0.7180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.79526688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92680441 PAW double counting = 34950.23687382 -34280.66937912 entropy T*S EENTRO = -0.01745109 eigenvalues EBANDS = -2577.20719706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10615165 eV energy without entropy = -445.08870056 energy(sigma->0) = -445.10033462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5595146E-03 (-0.1751850E-04) number of electron 325.9999838 magnetization augmentation part 9.1853386 magnetization Broyden mixing: rms(total) = 0.62119E-02 rms(broyden)= 0.61769E-02 rms(prec ) = 0.71684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 4.7084 2.8286 2.4774 1.4008 1.4008 1.1446 1.1446 0.9152 0.9152 0.9240 0.9240 0.8908 0.8908 0.5715 0.5715 0.6973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.63031064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91945753 PAW double counting = 34947.05435357 -34277.48319845 entropy T*S EENTRO = -0.01915184 eigenvalues EBANDS = -2577.36732561 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10671116 eV energy without entropy = -445.08755932 energy(sigma->0) = -445.10032722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1808178E-03 (-0.4913642E-05) number of electron 325.9999838 magnetization augmentation part 9.1846774 magnetization Broyden mixing: rms(total) = 0.38224E-02 rms(broyden)= 0.38214E-02 rms(prec ) = 0.44333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 5.9185 2.7398 2.4673 0.9366 0.9366 1.0280 1.0280 1.3099 1.3099 1.3231 1.1880 1.1880 0.5712 0.5712 0.8428 0.7349 0.7349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.55912539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92070983 PAW double counting = 34949.28731480 -34279.71835906 entropy T*S EENTRO = -0.01860504 eigenvalues EBANDS = -2577.43829141 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10689198 eV energy without entropy = -445.08828694 energy(sigma->0) = -445.10069030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1399038E-03 (-0.5236174E-05) number of electron 325.9999838 magnetization augmentation part 9.1839715 magnetization Broyden mixing: rms(total) = 0.27701E-02 rms(broyden)= 0.27685E-02 rms(prec ) = 0.32650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 6.0230 2.7967 2.5158 1.4025 1.4025 1.2270 1.2270 0.9061 0.9061 0.8834 0.8834 1.0131 1.0131 1.0577 0.8341 0.5713 0.5713 0.6832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.49584882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92251918 PAW double counting = 34950.82833162 -34281.25997132 entropy T*S EENTRO = -0.01841175 eigenvalues EBANDS = -2577.50311507 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10703189 eV energy without entropy = -445.08862013 energy(sigma->0) = -445.10089463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.2408383E-04 (-0.6471004E-06) number of electron 325.9999838 magnetization augmentation part 9.1830601 magnetization Broyden mixing: rms(total) = 0.60535E-03 rms(broyden)= 0.54942E-03 rms(prec ) = 0.62083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 6.4251 2.8075 2.3829 2.0684 1.3086 1.3086 1.4001 1.0023 1.0023 0.9305 0.9305 1.0367 1.0367 0.5713 0.5713 0.9505 0.8366 0.8366 0.6896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.44042968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92258992 PAW double counting = 34951.39651614 -34281.82789893 entropy T*S EENTRO = -0.01777019 eigenvalues EBANDS = -2577.55952752 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10705597 eV energy without entropy = -445.08928579 energy(sigma->0) = -445.10113258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.4402244E-04 (-0.1003007E-05) number of electron 325.9999838 magnetization augmentation part 9.1829999 magnetization Broyden mixing: rms(total) = 0.27607E-03 rms(broyden)= 0.27323E-03 rms(prec ) = 0.34932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 7.0150 2.8594 2.3785 2.3785 1.3600 1.3600 1.3458 1.3458 0.9952 0.9952 0.9339 0.9339 0.9906 0.9906 0.8749 0.8749 0.8627 0.5713 0.5713 0.6757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.34974694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92095045 PAW double counting = 34950.93479482 -34281.36501859 entropy T*S EENTRO = -0.01780225 eigenvalues EBANDS = -2577.64974177 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10709999 eV energy without entropy = -445.08929774 energy(sigma->0) = -445.10116591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.2590621E-04 (-0.2671794E-06) number of electron 325.9999838 magnetization augmentation part 9.1831967 magnetization Broyden mixing: rms(total) = 0.63579E-03 rms(broyden)= 0.63532E-03 rms(prec ) = 0.73683E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 7.4344 3.2681 2.5526 2.5526 1.5182 1.5182 1.2375 1.2375 1.0227 1.0227 0.9318 0.9318 1.0477 1.0477 0.5713 0.5713 0.9575 0.9575 0.8207 0.8207 0.6777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.27353538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91954003 PAW double counting = 34950.63702540 -34281.06697887 entropy T*S EENTRO = -0.01789249 eigenvalues EBANDS = -2577.72474887 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10712590 eV energy without entropy = -445.08923341 energy(sigma->0) = -445.10116173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.1942643E-04 (-0.1851999E-06) number of electron 325.9999838 magnetization augmentation part 9.1827461 magnetization Broyden mixing: rms(total) = 0.67195E-03 rms(broyden)= 0.66327E-03 rms(prec ) = 0.77432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5653 7.6393 3.4845 2.7831 2.3530 1.4317 1.4317 1.3332 1.3332 1.3210 1.0145 1.0145 0.9348 0.9348 1.0196 1.0196 0.9415 0.9415 0.5713 0.5713 0.8361 0.8361 0.6903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.20206950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91936283 PAW double counting = 34950.97845716 -34281.40871658 entropy T*S EENTRO = -0.01758868 eigenvalues EBANDS = -2577.79605483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10714533 eV energy without entropy = -445.08955664 energy(sigma->0) = -445.10128243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.6459559E-05 (-0.1901051E-06) number of electron 325.9999838 magnetization augmentation part 9.1827461 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.53759008 -Hartree energ DENC = -38110.18281331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91967263 PAW double counting = 34951.08280886 -34281.51331083 entropy T*S EENTRO = -0.01759668 eigenvalues EBANDS = -2577.81537674 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10715178 eV energy without entropy = -445.08955510 energy(sigma->0) = -445.10128622 -------------------------------------------------------------------------------------------------------- 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 -89.3703 2 -89.4024 3 -89.3696 4 -89.3845 5 -89.6616 6 -89.6258 7 -89.2690 8 -89.7308 9 -89.2768 10 -89.7242 11 -91.4606 12 -89.3437 13 -89.3861 14 -89.3618 15 -89.4531 16 -89.5543 17 -89.5935 18 -89.3689 19 -89.7184 20 -89.3943 21 -89.7303 22 -89.3675 23 -89.4342 24 -89.3700 25 -89.3729 26 -89.8471 27 -89.6134 28 -89.2284 29 -89.7372 30 -89.2721 31 -89.7254 32 -89.3546 33 -89.3864 34 -89.3536 35 -89.4345 36 -89.4979 37 -89.7981 38 -89.4275 39 -89.7181 40 -89.4300 41 -89.7300 42 -91.2835 43 -76.9591 44 -76.4876 45 -76.5470 46 -76.5451 47 -76.4005 48 -76.5679 49 -76.5449 50 -76.5488 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11.62122 0.71861 0.077805 0.005151 0.013909 6.47775 5.81638 4.79072 -0.002060 0.014806 -0.029594 0.76147 11.61271 2.07788 0.024348 0.007918 -0.022166 0.72900 5.79725 3.40231 0.000880 0.014477 0.029945 2.46126 16.63721 5.66145 0.087692 0.329546 -0.216475 6.50883 7.79854 6.12241 -0.002456 0.003894 0.040181 6.50846 9.73192 10.17798 -0.003597 -0.026050 -0.073231 0.75939 7.81966 7.52157 0.003665 0.003513 -0.047559 0.76574 9.80180 8.81049 0.005286 0.045184 0.068594 6.51118 13.60598 10.28281 0.088337 -0.004408 -0.138953 0.76732 13.74896 8.92994 -0.063207 -1.493981 0.637018 6.51979 11.75325 6.08634 0.011573 -0.016360 0.106929 6.47817 5.79700 10.21439 -0.004430 0.015273 -0.029425 0.76433 11.78861 7.49136 0.000508 0.197879 0.036155 0.73160 5.82349 8.83197 0.000703 0.004173 0.041045 2.67458 7.78871 0.68313 0.003081 0.008296 0.037340 2.67857 9.74862 4.80728 -0.011117 0.064689 -0.045733 4.59053 7.79296 2.08674 0.000667 -0.013048 -0.039041 4.59828 9.71655 3.44848 -0.005573 0.001673 0.051296 2.71107 13.67795 4.69025 0.020665 -0.339977 -0.210490 4.65073 13.66445 3.36198 -0.006784 -0.026500 0.058032 2.70002 11.62148 0.73545 -0.036306 -0.031345 0.050504 2.64498 5.80985 4.78892 0.001065 0.018854 -0.036951 4.60773 11.64407 2.12543 -0.010479 -0.011116 -0.093676 4.56177 5.80588 3.40287 0.002529 0.014687 0.031885 2.67211 7.79242 6.12084 0.004170 0.029945 0.040263 2.68413 9.73446 10.18464 0.001366 -0.003653 -0.067152 4.58998 7.80736 7.51397 0.002797 0.003184 -0.039948 4.59552 9.78498 8.80209 -0.005208 -0.013181 0.092074 2.67817 13.59572 10.30373 -0.083137 -0.091422 -0.037320 4.58392 13.66211 8.94039 -0.046305 0.097686 -0.047371 2.68602 11.74175 6.10019 -0.022895 0.114613 0.070647 2.64675 5.79686 10.21626 0.002932 0.012461 -0.032128 4.60637 11.76922 7.49445 -0.020038 -0.034135 -0.105930 4.56193 5.81509 8.83081 -0.001975 0.012727 0.036263 4.63496 16.70122 8.04296 -0.258466 -0.445582 -0.216636 2.73302 15.07521 5.60236 -0.090821 -0.924084 0.232984 0.85754 14.93919 2.28529 -0.014905 0.035962 -0.004009 2.56221 4.50724 5.85981 0.000912 -0.009729 0.009233 0.64393 4.48654 2.34089 0.001784 -0.016447 -0.005420 2.78871 14.91949 0.50230 0.014581 0.063841 0.042949 1.01516 15.23855 8.36993 -0.314571 1.932080 -1.427835 2.56087 4.48984 0.44467 0.001807 -0.014554 0.006607 0.64663 4.53820 7.74051 0.001193 -0.016902 -0.005593 6.57640 15.01832 5.76913 0.232491 0.348914 0.122358 4.70285 14.96904 2.30018 0.039941 0.038382 -0.018230 6.39211 4.51572 5.86384 -0.000827 -0.018846 0.006483 4.47849 4.49616 2.34017 0.000356 -0.015915 -0.006953 6.60648 14.93639 0.47501 0.010898 0.096517 0.023877 4.54835 15.09158 8.05729 0.021382 -0.079424 0.031479 6.39332 4.49051 0.44335 0.003379 -0.013287 0.004454 4.47696 4.52601 7.74394 0.002574 -0.016996 -0.007357 0.09648 15.03270 1.62669 -0.007368 -0.030457 0.010256 7.15216 4.43523 6.51657 0.005230 0.007023 0.004619 1.40263 4.39968 1.68895 0.002982 0.006624 -0.004417 2.01672 15.03312 1.14374 0.023254 0.002452 0.001358 0.45922 15.79682 7.75351 0.450804 -0.790511 0.872039 7.15166 4.40312 1.09590 0.001847 0.005848 0.002239 1.40891 4.44774 7.09169 0.003652 0.005298 -0.005320 7.25145 15.72916 5.68695 -0.361541 -0.212435 -0.127752 3.93978 15.04653 1.63852 -0.029182 -0.030128 0.034609 3.32126 4.42403 6.51299 0.006660 0.010113 0.003876 5.23669 4.40772 1.68775 0.002638 0.009021 -0.003146 5.84947 15.03938 1.13079 -0.086033 0.032484 0.077023 3.31972 4.40467 1.09675 0.001329 0.006250 0.003887 5.23821 4.44151 7.09283 0.004293 0.003772 -0.004697 3.34160 19.01376 7.07304 -0.086525 0.669384 0.162527 3.57639 17.36017 6.78776 0.446165 0.672727 -0.826322 6.11778 17.19378 7.79981 0.252297 0.162317 -0.135359 2.40774 17.13414 4.15362 0.002769 0.423604 0.155104 4.18689 17.24687 9.46139 -0.186517 0.232253 -0.010945 0.96308 16.92918 6.20322 0.035821 0.052651 0.017025 3.31582 19.97946 7.20107 -0.054780 -0.382838 0.000257 4.47673 17.91802 5.53423 -0.096237 -0.515068 0.917529 ----------------------------------------------------------------------------------- total drift: 0.040134 -0.007309 0.042364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.1071517849 eV energy without entropy= -445.0895551003 energy(sigma->0) = -445.10128622 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.930 0.061 1.714 3 0.724 0.927 0.057 1.707 4 0.722 0.933 0.062 1.718 5 0.704 0.925 0.160 1.790 6 0.707 0.929 0.151 1.788 7 0.724 0.943 0.060 1.727 8 0.706 0.916 0.148 1.770 9 0.724 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.627 0.956 0.494 2.077 12 0.724 0.928 0.057 1.710 13 0.722 0.932 0.062 1.716 14 0.725 0.925 0.057 1.706 15 0.723 0.920 0.060 1.702 16 0.710 0.932 0.151 1.793 17 0.705 0.936 0.184 1.825 18 0.724 0.925 0.057 1.705 19 0.706 0.918 0.148 1.772 20 0.724 0.913 0.054 1.692 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 1.721 26 0.706 0.914 0.156 1.776 27 0.708 0.926 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 0.941 0.059 1.724 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.709 33 0.722 0.930 0.062 1.714 34 0.724 0.926 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.709 0.933 0.151 1.794 37 0.706 0.912 0.152 1.771 38 0.723 0.920 0.056 1.699 39 0.706 0.918 0.148 1.772 40 0.723 0.922 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.624 0.956 0.495 2.075 43 1.237 2.987 0.006 4.230 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.242 2.954 0.009 4.205 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.245 2.938 0.010 4.193 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 2.937 0.009 4.193 56 1.236 2.969 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.141 0.005 0.000 0.146 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 0.135 0.007 0.000 0.142 74 1.009 2.020 0.011 3.040 75 1.474 3.755 0.006 5.235 76 1.476 3.748 0.006 5.230 77 1.476 3.748 0.006 5.230 78 1.473 3.755 0.005 5.233 79 1.471 3.742 0.007 5.220 80 1.499 3.597 0.005 5.101 -------------------------------------------------- tot 61.80 110.44 5.03 177.27 total amount of memory used by VASP MPI-rank0 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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): 787.457 User time (sec): 785.749 System time (sec): 1.708 Elapsed time (sec): 787.514 Maximum memory used (kb): 1588540. Average memory used (kb): N/A Minor page faults: 165199 Major page faults: 0 Voluntary context switches: 8363