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 22:44:18 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 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.105 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38 7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.353 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36 24 0.600 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 0.541 0.435- 43 1.61 6 2.38 38 2.38 27 2.38 27 0.609 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.38 28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.600 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40 38 0.351 0.464 0.561- 23 2.36 26 2.38 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.588 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.68 43 0.340 0.592 0.524- 26 1.61 11 1.71 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.111 0.604 0.779- 63 1.01 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.539- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.02 16 1.67 56 0.593 0.597 0.745- 37 1.62 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.113 0.626 0.701- 48 1.01 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.948 0.623 0.530- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.435 0.754 0.655- 79 0.98 74 0.441 0.689 0.647- 42 1.68 11 1.73 75 0.783 0.681 0.718- 42 1.60 76 0.266 0.684 0.394- 11 1.62 77 0.547 0.679 0.886- 42 1.60 78 0.140 0.661 0.585- 11 1.79 79 0.437 0.792 0.659- 73 0.98 80 0.554 0.660 0.452- 11 1.69 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) 0.849680210 0.307900020 0.062633460 0.850181410 0.385242730 0.444485360 0.099618590 0.307612920 0.192726820 0.099962530 0.383587870 0.318132540 0.861201100 0.542486540 0.439397400 0.104689780 0.537955580 0.304805480 0.849153220 0.458889460 0.065866240 0.845894510 0.229913830 0.442294700 0.099980480 0.458692360 0.192956880 0.095686340 0.229150950 0.313696400 0.353166800 0.659313010 0.517375900 0.850107690 0.308146290 0.565184360 0.850027040 0.384475400 0.938457730 0.100058720 0.309573920 0.694502230 0.100787710 0.388282180 0.812426280 0.852011970 0.537744450 0.951189490 0.103451260 0.543554600 0.820838220 0.851210620 0.464307620 0.560708390 0.846035340 0.229230750 0.942592680 0.101358580 0.466921170 0.690644940 0.096284660 0.230456520 0.814910780 0.349521530 0.307881560 0.062695080 0.350056750 0.385411650 0.444237430 0.599554410 0.308073530 0.192642110 0.600293890 0.384023820 0.318450280 0.353686030 0.541308120 0.435175900 0.609115010 0.541290850 0.310430000 0.353386940 0.458709730 0.068511480 0.345578190 0.229835280 0.442121720 0.603166920 0.460587050 0.197847510 0.595791780 0.229587380 0.313878290 0.349186290 0.308196700 0.564491390 0.350688180 0.384655730 0.939529300 0.599278410 0.308718640 0.693542100 0.599964710 0.386856470 0.812246060 0.353597770 0.536996820 0.953673040 0.600334190 0.541648910 0.819208160 0.351390380 0.464278420 0.560561200 0.346232460 0.229214110 0.942752700 0.600981460 0.465118520 0.691017120 0.595992370 0.229953480 0.814599650 0.587584390 0.663034450 0.745807340 0.339692530 0.592144140 0.524483310 0.112826110 0.589589740 0.208350390 0.334875210 0.178312560 0.540470750 0.084619810 0.177426310 0.215937930 0.363973000 0.589249210 0.047063530 0.110738040 0.604412150 0.779497600 0.334857470 0.177717260 0.041089720 0.084963870 0.179900670 0.713930410 0.875332390 0.590701670 0.539122280 0.617300790 0.591206110 0.209507650 0.834661650 0.178445360 0.540779460 0.585012450 0.177943400 0.215855280 0.861218290 0.590078940 0.044543070 0.592816780 0.597216180 0.744709600 0.834879950 0.177709520 0.040880310 0.584868780 0.179123100 0.714372300 0.012227270 0.594217280 0.148994570 0.933794500 0.175242200 0.601031530 0.183615720 0.173852360 0.155815740 0.263419650 0.594221180 0.106789330 0.113080120 0.625662290 0.701037160 0.933895470 0.174021670 0.100959340 0.184526090 0.176016670 0.654216280 0.948151110 0.622597260 0.529690020 0.514695140 0.595661420 0.151909990 0.434009610 0.174780220 0.600560340 0.684005070 0.174344200 0.155720800 0.761889040 0.594731460 0.105844990 0.433874590 0.174175590 0.101216260 0.684184510 0.175524670 0.654354300 0.434702960 0.753687150 0.655211580 0.440799110 0.688759500 0.647200890 0.782978770 0.681387310 0.718342640 0.265622710 0.683547360 0.393588550 0.547129220 0.678797040 0.885911500 0.140189580 0.661124800 0.584792900 0.436998310 0.792490540 0.659369490 0.553686370 0.659596390 0.451855490 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) 0.84968021 0.30790002 0.06263346 0.85018141 0.38524273 0.44448536 0.09961859 0.30761292 0.19272682 0.09996253 0.38358787 0.31813254 0.86120110 0.54248654 0.43939740 0.10468978 0.53795558 0.30480548 0.84915322 0.45888946 0.06586624 0.84589451 0.22991383 0.44229470 0.09998048 0.45869236 0.19295688 0.09568634 0.22915095 0.31369640 0.35316680 0.65931301 0.51737590 0.85010769 0.30814629 0.56518436 0.85002704 0.38447540 0.93845773 0.10005872 0.30957392 0.69450223 0.10078771 0.38828218 0.81242628 0.85201197 0.53774445 0.95118949 0.10345126 0.54355460 0.82083822 0.85121062 0.46430762 0.56070839 0.84603534 0.22923075 0.94259268 0.10135858 0.46692117 0.69064494 0.09628466 0.23045652 0.81491078 0.34952153 0.30788156 0.06269508 0.35005675 0.38541165 0.44423743 0.59955441 0.30807353 0.19264211 0.60029389 0.38402382 0.31845028 0.35368603 0.54130812 0.43517590 0.60911501 0.54129085 0.31043000 0.35338694 0.45870973 0.06851148 0.34557819 0.22983528 0.44212172 0.60316692 0.46058705 0.19784751 0.59579178 0.22958738 0.31387829 0.34918629 0.30819670 0.56449139 0.35068818 0.38465573 0.93952930 0.59927841 0.30871864 0.69354210 0.59996471 0.38685647 0.81224606 0.35359777 0.53699682 0.95367304 0.60033419 0.54164891 0.81920816 0.35139038 0.46427842 0.56056120 0.34623246 0.22921411 0.94275270 0.60098146 0.46511852 0.69101712 0.59599237 0.22995348 0.81459965 0.58758439 0.66303445 0.74580734 0.33969253 0.59214414 0.52448331 0.11282611 0.58958974 0.20835039 0.33487521 0.17831256 0.54047075 0.08461981 0.17742631 0.21593793 0.36397300 0.58924921 0.04706353 0.11073804 0.60441215 0.77949760 0.33485747 0.17771726 0.04108972 0.08496387 0.17990067 0.71393041 0.87533239 0.59070167 0.53912228 0.61730079 0.59120611 0.20950765 0.83466165 0.17844536 0.54077946 0.58501245 0.17794340 0.21585528 0.86121829 0.59007894 0.04454307 0.59281678 0.59721618 0.74470960 0.83487995 0.17770952 0.04088031 0.58486878 0.17912310 0.71437230 0.01222727 0.59421728 0.14899457 0.93379450 0.17524220 0.60103153 0.18361572 0.17385236 0.15581574 0.26341965 0.59422118 0.10678933 0.11308012 0.62566229 0.70103716 0.93389547 0.17402167 0.10095934 0.18452609 0.17601667 0.65421628 0.94815111 0.62259726 0.52969002 0.51469514 0.59566142 0.15190999 0.43400961 0.17478022 0.60056034 0.68400507 0.17434420 0.15572080 0.76188904 0.59473146 0.10584499 0.43387459 0.17417559 0.10121626 0.68418451 0.17552467 0.65435430 0.43470296 0.75368715 0.65521158 0.44079911 0.68875950 0.64720089 0.78297877 0.68138731 0.71834264 0.26562271 0.68354736 0.39358855 0.54712922 0.67879704 0.88591150 0.14018958 0.66112480 0.58479290 0.43699831 0.79249054 0.65936949 0.55368637 0.65959639 0.45185549 position of ions in cartesian coordinates (Angst): 6.51118442 7.79793749 0.67877509 6.51502516 9.75673443 4.81700341 0.76338722 7.79066633 2.08863066 0.76602286 9.71482311 3.44768505 6.59947015 13.73912261 4.76186387 0.80224825 13.62437061 3.30325624 6.50714604 11.62192624 0.71380957 6.48217422 5.82284364 4.79326266 0.76616042 11.61693445 2.09112388 0.73325399 5.80352279 3.39960945 2.70635251 16.69789315 5.60693715 6.51446024 7.80417457 6.12504986 6.51384221 9.73730088 10.17031042 0.76675998 7.84033101 7.52650124 0.77234630 9.83371215 8.80447483 6.52905293 13.61902349 10.30828781 0.79275735 13.76617251 8.89563721 6.52291210 11.75914765 6.07654261 6.48325341 5.80554382 10.21512195 0.77672093 11.82533894 7.48469878 0.73783898 5.83658792 8.83140000 2.67841844 7.79746996 0.67944288 2.68251988 9.76101253 4.81431653 4.59444540 7.80233184 2.08771263 4.60011211 9.72586407 3.45112848 2.71033142 13.70927771 4.71611437 4.66770923 13.70884033 3.36421062 2.70803946 11.61737436 0.74247672 2.64820023 5.82085427 4.79138803 4.62212842 11.66491975 2.14412491 4.56561199 5.81457590 3.40158064 2.67584946 7.80545126 6.11753996 2.68735859 9.74186795 10.18192330 4.59233038 7.81867002 7.51609606 4.59758957 9.79760433 8.80252174 2.70965507 13.60008886 10.33520269 4.60042093 13.71790862 8.87797182 2.69273962 11.75840812 6.07494747 2.65321396 5.80512239 10.21685613 4.60538103 11.77968466 7.48873219 4.56714913 5.82384783 8.82802820 4.50271794 16.79214309 8.08250805 2.60309783 14.99676092 5.68396200 0.86459776 14.93206767 2.25794735 2.56618222 4.51597956 5.85722204 0.64845007 4.49353421 2.34017549 2.78916150 14.92344334 0.51003971 0.84859667 15.30746299 8.44761816 2.56604628 4.50090287 0.44529998 0.65108663 4.55620035 7.73704948 6.70775964 14.96022863 5.84260832 4.73043768 14.97300418 2.27048888 6.39609569 4.51934288 5.86056761 4.48300891 4.50663014 2.33927979 6.59960188 14.94445725 0.48272483 4.54281427 15.12521642 8.07061156 6.39776854 4.50070685 0.44303055 4.48190795 4.53650746 7.74183835 0.09369879 15.04926568 1.61469289 7.15576063 4.43821901 6.51353496 1.40706562 4.40301964 1.68861569 2.01861112 15.04936445 1.15730373 0.86654427 15.84564829 7.59732197 7.15653438 4.40730762 1.09412262 1.41404188 4.45783339 7.08991192 7.26577677 15.76802273 5.74038847 3.94416033 15.08584026 1.64628806 3.32585904 4.42651881 6.50842855 5.24159925 4.41547608 1.68758680 5.83843190 15.06228790 1.14706968 3.32482437 4.41120583 1.09690693 5.24297432 4.44537290 7.09140768 3.33117225 19.08803150 7.10069825 3.37788766 17.44366085 7.01388432 6.00004461 17.25695129 7.78486596 2.03549339 17.31165715 4.26542145 4.19270593 17.19134959 9.60085326 1.07428677 16.74377891 6.33755270 3.34876175 20.07077391 7.14575860 4.24295402 16.70507009 4.89687543 -------------------------------------------------------------------------------------------------------- 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 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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 2348 Maximum index for augmentation-charges 4218 (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) : 0.2096603E+04 (-0.1161102E+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 = 24084.31075650 -Hartree energ DENC = -38258.95923760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22645454 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00445839 eigenvalues EBANDS = -539.06694989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.60283482 eV energy without entropy = 2096.59837643 energy(sigma->0) = 2096.60134869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2237657E+04 (-0.2146064E+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 = 24084.31075650 -Hartree energ DENC = -38258.95923760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22645454 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01929928 eigenvalues EBANDS = -2776.73839043 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.05376484 eV energy without entropy = -141.07306411 energy(sigma->0) = -141.06019793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3252922E+03 (-0.3218589E+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 = 24084.31075650 -Hartree energ DENC = -38258.95923760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22645454 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01482493 eigenvalues EBANDS = -3101.99648254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.34598115 eV energy without entropy = -466.33115622 energy(sigma->0) = -466.34103950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1286708E+02 (-0.1281586E+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 = 24084.31075650 -Hartree energ DENC = -38258.95923760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22645454 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01627848 eigenvalues EBANDS = -3114.86210933 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.21306149 eV energy without entropy = -479.19678301 energy(sigma->0) = -479.20763533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4775321E+00 (-0.4772881E+00) number of electron 325.9999805 magnetization augmentation part 12.2036766 magnetization Broyden mixing: rms(total) = 0.42720E+01 rms(broyden)= 0.42687E+01 rms(prec ) = 0.44549E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38258.95923760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22645454 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01630825 eigenvalues EBANDS = -3115.33961167 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.69059360 eV energy without entropy = -479.67428535 energy(sigma->0) = -479.68515751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3258915E+02 (-0.1430802E+02) number of electron 325.9999830 magnetization augmentation part 9.4446956 magnetization Broyden mixing: rms(total) = 0.27100E+01 rms(broyden)= 0.27081E+01 rms(prec ) = 0.27712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9090 0.9090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38664.12566105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45213122 PAW double counting = 19900.94875943 -19231.96156217 entropy T*S EENTRO = 0.01564320 eigenvalues EBANDS = -2697.62338873 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.10144739 eV energy without entropy = -447.11709060 energy(sigma->0) = -447.10666179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2033743E+01 (-0.7630050E+01) number of electron 325.9999841 magnetization augmentation part 9.1014691 magnetization Broyden mixing: rms(total) = 0.13666E+01 rms(broyden)= 0.13648E+01 rms(prec ) = 0.14335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 1.1962 0.7922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38719.76043039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.46876278 PAW double counting = 26878.08276749 -26209.13242766 entropy T*S EENTRO = -0.01517517 eigenvalues EBANDS = -2647.97131773 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.13518997 eV energy without entropy = -449.12001479 energy(sigma->0) = -449.13013158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2408 total energy-change (2. order) : 0.2924860E+01 (-0.8161029E+00) number of electron 325.9999835 magnetization augmentation part 9.1029426 magnetization Broyden mixing: rms(total) = 0.82385E+00 rms(broyden)= 0.82233E+00 rms(prec ) = 0.86947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 1.5031 1.1368 0.5502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38727.63823607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.01124194 PAW double counting = 30807.22502355 -30137.84971938 entropy T*S EENTRO = -0.02904201 eigenvalues EBANDS = -2640.12222854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.21032980 eV energy without entropy = -446.18128779 energy(sigma->0) = -446.20064913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5383891E+00 (-0.1246815E+01) number of electron 325.9999837 magnetization augmentation part 9.4072021 magnetization Broyden mixing: rms(total) = 0.46379E+00 rms(broyden)= 0.46118E+00 rms(prec ) = 0.53860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 2.1726 0.9651 0.9651 0.4674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38748.02332440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.84038724 PAW double counting = 33259.11948785 -32589.64124946 entropy T*S EENTRO = -0.00794698 eigenvalues EBANDS = -2622.22870381 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.74871886 eV energy without entropy = -446.74077187 energy(sigma->0) = -446.74606986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6876656E+00 (-0.5682633E-01) number of electron 325.9999834 magnetization augmentation part 9.1803759 magnetization Broyden mixing: rms(total) = 0.40638E+00 rms(broyden)= 0.40394E+00 rms(prec ) = 0.45151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 2.2328 1.0924 1.0924 0.8180 0.4008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.95420869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48034616 PAW double counting = 34931.41230556 -34262.18304588 entropy T*S EENTRO = -0.04121407 eigenvalues EBANDS = -2598.96786709 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06105329 eV energy without entropy = -446.01983922 energy(sigma->0) = -446.04731527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1613297E+00 (-0.3613647E+00) number of electron 325.9999839 magnetization augmentation part 9.3183786 magnetization Broyden mixing: rms(total) = 0.41324E+00 rms(broyden)= 0.41045E+00 rms(prec ) = 0.48076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1073 2.3252 1.4825 0.9466 0.9466 0.5956 0.3475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38778.59748756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87272511 PAW double counting = 34956.44995209 -34287.15813347 entropy T*S EENTRO = 0.01027683 eigenvalues EBANDS = -2593.99234665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.22238294 eV energy without entropy = -446.23265977 energy(sigma->0) = -446.22580855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2230490E+00 (-0.8878731E-01) number of electron 325.9999836 magnetization augmentation part 9.1555798 magnetization Broyden mixing: rms(total) = 0.22467E+00 rms(broyden)= 0.22161E+00 rms(prec ) = 0.25096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2268 2.3860 2.3860 0.9940 0.9940 0.9525 0.5497 0.3254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38777.31718859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10689356 PAW double counting = 34992.28341577 -34322.94391024 entropy T*S EENTRO = -0.06422243 eigenvalues EBANDS = -2595.25695276 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99933398 eV energy without entropy = -445.93511156 energy(sigma->0) = -445.97792651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1787093E-01 (-0.7528169E-01) number of electron 325.9999837 magnetization augmentation part 9.2933773 magnetization Broyden mixing: rms(total) = 0.24238E+00 rms(broyden)= 0.24096E+00 rms(prec ) = 0.28234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1631 2.4211 2.4211 0.9496 0.9496 0.8673 0.8673 0.5128 0.3159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38773.87350590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86138092 PAW double counting = 34686.24478892 -34016.74516601 entropy T*S EENTRO = -0.04875875 eigenvalues EBANDS = -2598.64857479 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01720491 eV energy without entropy = -445.96844616 energy(sigma->0) = -446.00095200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.3680801E-01 (-0.2805494E-01) number of electron 325.9999836 magnetization augmentation part 9.2224464 magnetization Broyden mixing: rms(total) = 0.58640E-01 rms(broyden)= 0.55962E-01 rms(prec ) = 0.63812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 2.3834 2.3834 1.4670 0.9604 0.9604 0.7777 0.7777 0.4825 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38773.41794480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96132798 PAW double counting = 34672.21686269 -34002.72234197 entropy T*S EENTRO = -0.07824144 eigenvalues EBANDS = -2599.13269008 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98039690 eV energy without entropy = -445.90215547 energy(sigma->0) = -445.95431642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4388036E-02 (-0.9094059E-03) number of electron 325.9999836 magnetization augmentation part 9.2237513 magnetization Broyden mixing: rms(total) = 0.24572E-01 rms(broyden)= 0.24549E-01 rms(prec ) = 0.28727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 2.8429 2.4678 1.3912 0.9474 0.9474 0.8835 0.8835 0.7351 0.4892 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38774.35755868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04684263 PAW double counting = 34680.52625691 -34011.03920246 entropy T*S EENTRO = -0.07931079 eigenvalues EBANDS = -2598.27444326 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98478494 eV energy without entropy = -445.90547415 energy(sigma->0) = -445.95834801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1585489E-02 (-0.2933137E-03) number of electron 325.9999836 magnetization augmentation part 9.2314296 magnetization Broyden mixing: rms(total) = 0.71854E-02 rms(broyden)= 0.70432E-02 rms(prec ) = 0.10636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 2.9903 2.4420 1.8711 0.9168 0.9168 0.9965 0.9965 0.7278 0.7278 0.4872 0.3122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38773.57519230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03350341 PAW double counting = 34624.84206096 -33955.33009237 entropy T*S EENTRO = -0.07934024 eigenvalues EBANDS = -2599.06994058 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98637043 eV energy without entropy = -445.90703018 energy(sigma->0) = -445.95992368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3229542E-02 (-0.5192644E-03) number of electron 325.9999836 magnetization augmentation part 9.2416704 magnetization Broyden mixing: rms(total) = 0.42137E-01 rms(broyden)= 0.42017E-01 rms(prec ) = 0.49309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 3.3810 2.2803 2.2803 0.9283 0.9283 0.9881 0.9881 0.9690 0.7298 0.7298 0.4865 0.3122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38773.55331583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04761720 PAW double counting = 34617.01318782 -33947.50880805 entropy T*S EENTRO = -0.07790338 eigenvalues EBANDS = -2599.10300845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98959997 eV energy without entropy = -445.91169659 energy(sigma->0) = -445.96363218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2420501E-02 (-0.1987390E-02) number of electron 325.9999836 magnetization augmentation part 9.2162366 magnetization Broyden mixing: rms(total) = 0.49478E-01 rms(broyden)= 0.49083E-01 rms(prec ) = 0.56783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2622 3.4782 2.4545 2.4545 1.4475 0.9192 0.9192 0.9827 0.9827 0.7400 0.7254 0.3122 0.4734 0.5193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38773.21048667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07282552 PAW double counting = 34630.24290385 -33960.74482247 entropy T*S EENTRO = -0.07903890 eigenvalues EBANDS = -2599.46603251 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99202047 eV energy without entropy = -445.91298157 energy(sigma->0) = -445.96567417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.7548628E-03 (-0.1420662E-03) number of electron 325.9999836 magnetization augmentation part 9.2263046 magnetization Broyden mixing: rms(total) = 0.13761E-01 rms(broyden)= 0.13679E-01 rms(prec ) = 0.15731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 3.4119 2.8036 2.4280 1.7835 0.8966 0.8966 0.8860 0.8860 0.8754 0.8754 0.3122 0.6285 0.4844 0.5420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.82609880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05435906 PAW double counting = 34627.99033087 -33958.48985199 entropy T*S EENTRO = -0.07920894 eigenvalues EBANDS = -2599.83493624 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99277533 eV energy without entropy = -445.91356640 energy(sigma->0) = -445.96637235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1248211E-02 (-0.3917067E-04) number of electron 325.9999836 magnetization augmentation part 9.2288598 magnetization Broyden mixing: rms(total) = 0.82887E-02 rms(broyden)= 0.82665E-02 rms(prec ) = 0.96291E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 4.1345 2.7106 2.4057 1.7295 0.9368 0.9368 0.9636 0.9636 0.8256 0.8256 0.7189 0.7189 0.3122 0.5003 0.4721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.56878331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04656787 PAW double counting = 34626.38190952 -33956.88066012 entropy T*S EENTRO = -0.07928287 eigenvalues EBANDS = -2600.08640535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99402355 eV energy without entropy = -445.91474068 energy(sigma->0) = -445.96759592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.7555464E-03 (-0.3155301E-04) number of electron 325.9999836 magnetization augmentation part 9.2319639 magnetization Broyden mixing: rms(total) = 0.54341E-02 rms(broyden)= 0.53261E-02 rms(prec ) = 0.61945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 4.8481 3.0166 2.4249 1.6869 1.3850 0.9122 0.9122 0.9650 0.9650 0.8082 0.8082 0.8526 0.6886 0.3122 0.5068 0.4757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.48551640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04692990 PAW double counting = 34624.79521712 -33955.29328776 entropy T*S EENTRO = -0.07920491 eigenvalues EBANDS = -2600.17154775 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99477909 eV energy without entropy = -445.91557419 energy(sigma->0) = -445.96837746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6366037E-03 (-0.1123115E-04) number of electron 325.9999836 magnetization augmentation part 9.2327955 magnetization Broyden mixing: rms(total) = 0.80739E-02 rms(broyden)= 0.80635E-02 rms(prec ) = 0.92631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 5.6774 2.9732 2.2190 2.2190 1.5287 0.9838 0.9838 0.8908 0.8908 0.9539 0.9539 0.3122 0.7304 0.7304 0.7472 0.5035 0.4753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.38454860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04641395 PAW double counting = 34629.01464570 -33959.51302803 entropy T*S EENTRO = -0.07918626 eigenvalues EBANDS = -2600.27234317 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99541570 eV energy without entropy = -445.91622943 energy(sigma->0) = -445.96902028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1496 total energy-change (2. order) :-0.1841795E-03 (-0.5900278E-05) number of electron 325.9999836 magnetization augmentation part 9.2316915 magnetization Broyden mixing: rms(total) = 0.34801E-02 rms(broyden)= 0.34702E-02 rms(prec ) = 0.39727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 5.9964 3.1967 2.5140 1.8271 1.8271 1.0807 1.0807 0.9696 0.9696 0.8263 0.8263 0.8337 0.8337 0.8621 0.3122 0.6958 0.5046 0.4756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.30442884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04517642 PAW double counting = 34628.52028565 -33959.01892923 entropy T*S EENTRO = -0.07924246 eigenvalues EBANDS = -2600.35109212 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99559988 eV energy without entropy = -445.91635742 energy(sigma->0) = -445.96918572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.1696168E-03 (-0.1020654E-04) number of electron 325.9999836 magnetization augmentation part 9.2297510 magnetization Broyden mixing: rms(total) = 0.40627E-02 rms(broyden)= 0.40211E-02 rms(prec ) = 0.46398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 6.7169 2.8835 2.5521 2.5521 1.5502 1.0014 1.0014 0.9511 0.9511 0.8693 0.8693 0.9419 0.9419 0.3122 0.8198 0.7203 0.7203 0.5043 0.4753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.29193389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04739668 PAW double counting = 34631.19429231 -33961.69423753 entropy T*S EENTRO = -0.07929519 eigenvalues EBANDS = -2600.36462257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99576949 eV energy without entropy = -445.91647430 energy(sigma->0) = -445.96933776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5647131E-04 (-0.1060341E-05) number of electron 325.9999836 magnetization augmentation part 9.2301190 magnetization Broyden mixing: rms(total) = 0.24383E-02 rms(broyden)= 0.24382E-02 rms(prec ) = 0.28149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 7.0707 3.1706 2.5627 2.4900 1.4132 1.0857 1.0857 1.0465 1.0465 1.0763 0.9150 0.9150 0.8014 0.8014 0.3122 0.7799 0.7799 0.7011 0.5045 0.4754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.27057851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04670363 PAW double counting = 34629.66877012 -33960.16779859 entropy T*S EENTRO = -0.07928092 eigenvalues EBANDS = -2600.38627240 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99582596 eV energy without entropy = -445.91654504 energy(sigma->0) = -445.96939899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.4943287E-04 (-0.7669561E-06) number of electron 325.9999836 magnetization augmentation part 9.2301858 magnetization Broyden mixing: rms(total) = 0.20322E-02 rms(broyden)= 0.20320E-02 rms(prec ) = 0.23658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 7.2070 3.2045 2.5015 2.5015 1.0338 1.0338 1.3421 1.1095 1.1095 0.9702 0.9702 1.0844 0.8424 0.8424 0.3122 0.8286 0.8286 0.7294 0.7294 0.5043 0.4753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.26863669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04722264 PAW double counting = 34629.91058831 -33960.40958718 entropy T*S EENTRO = -0.07928380 eigenvalues EBANDS = -2600.38880938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99587540 eV energy without entropy = -445.91659160 energy(sigma->0) = -445.96944746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2140685E-04 (-0.1101220E-05) number of electron 325.9999836 magnetization augmentation part 9.2308887 magnetization Broyden mixing: rms(total) = 0.84199E-03 rms(broyden)= 0.81312E-03 rms(prec ) = 0.93861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 7.4894 3.3220 3.0357 2.3105 2.1782 1.5349 1.1131 1.1131 1.0527 1.0527 0.9354 0.9354 0.8232 0.8232 0.3122 0.9050 0.8353 0.8353 0.7125 0.7125 0.5042 0.4753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.27292435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04712258 PAW double counting = 34629.58706396 -33960.08628437 entropy T*S EENTRO = -0.07925044 eigenvalues EBANDS = -2600.38425488 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99589680 eV energy without entropy = -445.91664636 energy(sigma->0) = -445.96947999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3764949E-04 (-0.2688458E-06) number of electron 325.9999836 magnetization augmentation part 9.2308145 magnetization Broyden mixing: rms(total) = 0.66758E-03 rms(broyden)= 0.66687E-03 rms(prec ) = 0.76648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 7.6133 3.8977 2.6414 2.4233 2.4233 1.5110 1.0777 1.0777 1.1048 1.1048 0.9546 0.9546 0.3122 0.8376 0.8376 0.8615 0.8615 0.8372 0.8372 0.7053 0.7053 0.5042 0.4753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.26744615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04753971 PAW double counting = 34629.30159110 -33959.80113227 entropy T*S EENTRO = -0.07925500 eigenvalues EBANDS = -2600.38986255 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99593445 eV energy without entropy = -445.91667946 energy(sigma->0) = -445.96951612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7609982E-05 (-0.9267498E-07) number of electron 325.9999836 magnetization augmentation part 9.2308145 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24084.31075650 -Hartree energ DENC = -38772.25527588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04719209 PAW double counting = 34629.29693862 -33959.79634910 entropy T*S EENTRO = -0.07926019 eigenvalues EBANDS = -2600.40181831 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99594206 eV energy without entropy = -445.91668187 energy(sigma->0) = -445.96952200 -------------------------------------------------------------------------------------------------------- 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 -89.9467 2 -89.9503 3 -89.9402 4 -89.9329 5 -90.0847 6 -90.1081 7 -89.8247 8 -90.2888 9 -89.8179 10 -90.2803 11 -89.7519 12 -89.9088 13 -89.9476 14 -89.9366 15 -90.0283 16 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0.103E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51118 7.79794 0.67878 0.000009 0.008557 -0.000681 6.51503 9.75673 4.81700 -0.001598 0.005460 0.001147 0.76339 7.79067 2.08863 0.000620 0.006314 0.002850 0.76602 9.71482 3.44769 -0.008252 -0.001007 0.002663 6.59947 13.73912 4.76186 -0.014256 0.005419 0.006147 0.80225 13.62437 3.30326 0.041647 -0.002478 0.003740 6.50715 11.62193 0.71381 -0.005857 0.003263 -0.006656 6.48217 5.82284 4.79326 -0.000110 -0.003967 -0.002693 0.76616 11.61693 2.09112 0.000163 -0.010841 -0.018423 0.73325 5.80352 3.39961 0.000675 0.001890 0.000264 2.70635 16.69789 5.60694 -0.032012 0.000176 0.023815 6.51446 7.80417 6.12505 -0.000565 0.001351 -0.000545 6.51384 9.73730 10.17031 0.001446 0.004478 -0.003627 0.76676 7.84033 7.52650 -0.002582 -0.004082 -0.003950 0.77235 9.83371 8.80447 0.000949 -0.002091 0.003918 6.52905 13.61902 10.30829 0.016723 0.012953 -0.011571 0.79276 13.76617 8.89564 0.009418 -0.025353 -0.009688 6.52291 11.75915 6.07654 0.003337 -0.007561 -0.002540 6.48325 5.80554 10.21512 0.002112 0.004428 -0.001387 0.77672 11.82534 7.48470 -0.003622 0.005068 0.006439 0.73784 5.83659 8.83140 0.000251 0.001285 0.000730 2.67842 7.79747 0.67944 0.004001 0.001892 0.002718 2.68252 9.76101 4.81432 0.005919 -0.016692 -0.021973 4.59445 7.80233 2.08771 0.005184 0.007863 -0.001174 4.60011 9.72586 3.45113 0.014415 0.003525 -0.008507 2.71033 13.70928 4.71611 0.015011 -0.057426 -0.021302 4.66771 13.70884 3.36421 -0.033870 0.014551 0.016903 2.70804 11.61737 0.74248 0.013890 -0.011874 0.007028 2.64820 5.82085 4.79139 0.001426 -0.005812 -0.004475 4.62213 11.66492 2.14412 0.003644 0.012761 0.009288 4.56561 5.81458 3.40158 0.002893 0.003864 -0.002566 2.67585 7.80545 6.11754 0.003405 -0.018254 0.011432 2.68736 9.74187 10.18192 0.007289 0.001189 -0.006724 4.59233 7.81867 7.51610 0.007142 0.004054 0.002164 4.59759 9.79760 8.80252 0.007069 -0.001348 0.002856 2.70966 13.60009 10.33520 -0.003133 0.001685 0.013711 4.60042 13.71791 8.87797 -0.004652 0.021379 -0.009669 2.69274 11.75841 6.07495 0.004964 0.007365 -0.001692 2.65321 5.80512 10.21686 0.002344 -0.005629 -0.001002 4.60538 11.77968 7.48873 0.012813 0.004488 0.000304 4.56715 5.82385 8.82803 0.002616 0.002026 0.001675 4.50272 16.79214 8.08251 -0.019483 -0.011079 -0.007156 2.60310 14.99676 5.68396 -0.035868 0.008027 0.001802 0.86460 14.93207 2.25795 -0.010643 0.007228 -0.004224 2.56618 4.51598 5.85722 0.000416 0.005345 0.004928 0.64845 4.49353 2.34018 0.003763 0.002702 0.001561 2.78916 14.92344 0.51004 -0.004976 0.008736 0.014492 0.84860 15.30746 8.44762 -0.018570 0.045478 -0.051115 2.56605 4.50090 0.44530 0.002053 -0.002183 0.001866 0.65109 4.55620 7.73705 0.003048 0.004328 -0.000603 6.70776 14.96023 5.84261 -0.010346 -0.045003 0.006490 4.73044 14.97300 2.27049 0.001274 0.000722 -0.009060 6.39610 4.51934 5.86057 0.002534 -0.000526 0.000332 4.48301 4.50663 2.33928 0.002813 0.001522 0.002237 6.59960 14.94446 0.48272 -0.002281 0.011127 0.003897 4.54281 15.12522 8.07061 0.015695 0.038792 -0.005918 6.39777 4.50071 0.44303 0.003803 0.000645 -0.001116 4.48191 4.53651 7.74184 0.002919 0.002729 0.000464 0.09370 15.04927 1.61469 0.001120 0.008127 -0.007950 7.15576 4.43822 6.51353 0.000785 -0.002737 -0.000027 1.40707 4.40302 1.68862 0.000917 0.000064 0.002055 2.01861 15.04936 1.15730 -0.006071 0.002747 0.003013 0.86654 15.84565 7.59732 0.095296 0.007541 -0.033021 7.15653 4.40731 1.09412 -0.000206 -0.001285 -0.001129 1.41404 4.45783 7.08991 0.000858 0.003638 0.000987 7.26578 15.76802 5.74039 0.009595 0.030492 0.021954 3.94416 15.08584 1.64629 0.012306 0.000101 -0.008018 3.32586 4.42652 6.50843 0.001656 0.006120 0.000354 5.24160 4.41548 1.68759 -0.000854 -0.002378 0.002137 5.83843 15.06229 1.14707 0.008816 -0.003849 0.003445 3.32482 4.41121 1.09691 0.000471 -0.002001 -0.000086 5.24297 4.44537 7.09141 0.001388 -0.001001 0.003187 3.33117 19.08803 7.10070 -0.027274 0.250861 -0.017132 3.37789 17.44366 7.01388 -0.018368 0.067167 -0.011447 6.00004 17.25695 7.78487 -0.042735 0.014136 0.010325 2.03549 17.31166 4.26542 -0.000512 0.033132 0.091533 4.19271 17.19135 9.60085 -0.004351 0.004321 -0.029891 1.07429 16.74378 6.33755 0.011771 -0.062853 0.054701 3.34876 20.07077 7.14576 -0.010593 -0.198553 0.016182 4.24295 16.70507 4.89688 -0.051028 -0.205248 -0.038997 ----------------------------------------------------------------------------------- total drift: 0.026342 -0.025165 0.046505 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9959420628 eV energy without entropy= -445.9166818744 energy(sigma->0) = -445.96952200 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.705 2 0.723 0.929 0.061 1.714 3 0.725 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.706 0.919 0.173 1.797 6 0.714 0.919 0.153 1.786 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.596 0.890 0.454 1.940 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.917 0.059 1.700 16 0.719 0.903 0.153 1.775 17 0.709 0.907 0.186 1.802 18 0.727 0.919 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.910 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.062 1.715 24 0.725 0.924 0.057 1.705 25 0.723 0.934 0.063 1.719 26 0.706 0.925 0.185 1.817 27 0.715 0.903 0.152 1.770 28 0.727 0.939 0.059 1.726 29 0.707 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.706 0.915 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.707 36 0.719 0.906 0.154 1.779 37 0.707 0.904 0.176 1.787 38 0.727 0.921 0.056 1.703 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.629 0.950 0.479 2.058 43 1.244 2.954 0.006 4.204 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.938 0.009 4.194 48 1.241 2.954 0.008 4.202 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 0.009 4.200 52 1.247 2.940 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.965 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.131 0.006 0.000 0.138 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 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 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.130 0.007 0.000 0.137 74 1.008 2.077 0.006 3.091 75 1.475 3.748 0.006 5.228 76 1.473 3.750 0.005 5.229 77 1.474 3.749 0.006 5.228 78 1.471 3.740 0.003 5.214 79 1.471 3.740 0.006 5.218 80 1.475 3.731 0.004 5.210 -------------------------------------------------- tot 61.80 110.33 5.04 177.17 total amount of memory used by VASP MPI-rank0 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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): 779.206 User time (sec): 777.342 System time (sec): 1.864 Elapsed time (sec): 779.234 Maximum memory used (kb): 1589720. Average memory used (kb): N/A Minor page faults: 168952 Major page faults: 0 Voluntary context switches: 8697