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 11:09:04 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36 5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.306- 44 1.68 26 2.35 5 2.35 9 2.35 7 0.847 0.459 0.066- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.331 0.658 0.522- 76 1.58 78 1.63 43 1.67 74 1.73 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 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 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 0.851 0.537 0.949- 55 1.69 17 2.33 7 2.36 37 2.36 17 0.100 0.540 0.826- 48 1.69 16 2.33 36 2.36 20 2.39 18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.37 5 2.39 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.39 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37 24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36 26 0.352 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38 27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.460 0.197- 25 2.33 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.35 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 32 2.37 12 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 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.599 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.351 0.463 0.562- 23 2.37 40 2.37 20 2.37 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.660 0.744- 75 1.60 77 1.60 56 1.63 74 1.75 43 0.347 0.592 0.523- 26 1.66 11 1.67 44 0.113 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.120 0.602 0.770- 63 0.97 17 1.69 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 0.860 0.593 0.533- 66 0.98 5 1.66 52 0.615 0.591 0.210- 67 1.02 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 0.863 0.590 0.044- 70 1.02 16 1.69 56 0.592 0.596 0.742- 42 1.63 37 1.65 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 0.067 0.627 0.713- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.949 0.621 0.528- 51 0.98 67 0.514 0.595 0.150- 52 1.02 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 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.441 0.750 0.650- 79 0.91 74 0.462 0.686 0.635- 11 1.73 42 1.75 75 0.800 0.678 0.720- 42 1.60 76 0.317 0.679 0.384- 11 1.58 77 0.546 0.681 0.877- 42 1.60 78 0.132 0.667 0.572- 11 1.63 79 0.434 0.785 0.662- 73 0.91 80 0.571 0.711 0.500- 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) 0.848934850 0.307550270 0.062931170 0.849495750 0.385246630 0.444444160 0.098818590 0.307334200 0.192474800 0.098995690 0.383401900 0.317699950 0.858375140 0.541886670 0.436942750 0.102773130 0.537493120 0.306234720 0.847422860 0.458885970 0.066399710 0.845273320 0.229660690 0.441989080 0.099301280 0.458460380 0.192047550 0.095117130 0.228908510 0.314031860 0.331208570 0.658095200 0.521634010 0.849328940 0.307974320 0.564959620 0.849275960 0.384221630 0.939032140 0.099075510 0.308861990 0.694066220 0.100090240 0.387236360 0.812706830 0.850557000 0.537164700 0.949058490 0.100273390 0.539937450 0.825767110 0.850903200 0.464137430 0.561439220 0.845312220 0.228888050 0.942457920 0.100141030 0.465222590 0.690618320 0.095421840 0.229965480 0.815072080 0.348939020 0.307556580 0.063044990 0.349621540 0.384727450 0.443618190 0.598987560 0.307707930 0.192409380 0.599954360 0.383824960 0.317871950 0.351733450 0.539096470 0.432900350 0.606732050 0.540209860 0.310984190 0.352544860 0.458695270 0.068038030 0.345106930 0.229358860 0.441817120 0.601080610 0.460244510 0.197479510 0.595235110 0.229210510 0.314125330 0.348610490 0.307650970 0.564896570 0.350417350 0.384297910 0.939535500 0.598925080 0.308275950 0.693223480 0.599751150 0.386323080 0.812214760 0.351477860 0.536912680 0.950947910 0.599412270 0.540315590 0.823236270 0.350758900 0.463099290 0.562410500 0.345363850 0.228897110 0.942611410 0.600906470 0.464648340 0.690915780 0.595274060 0.229636270 0.814966810 0.603975060 0.659802250 0.744195630 0.346652090 0.592363730 0.522798500 0.112529870 0.589665230 0.210509500 0.334263480 0.177947320 0.540752060 0.084005750 0.177188600 0.215963790 0.363084580 0.589236670 0.046395580 0.120196930 0.601831960 0.769785270 0.334184820 0.177340870 0.041089640 0.084383910 0.179255640 0.714225820 0.860377170 0.593148630 0.532589570 0.615404060 0.590710550 0.210376090 0.834077330 0.178333030 0.541142870 0.584386250 0.177548870 0.215878030 0.862633400 0.589836780 0.043683140 0.592372880 0.595548770 0.742354770 0.834278040 0.177347220 0.040975140 0.584171780 0.178783190 0.714523210 0.012570380 0.593822130 0.150030390 0.933307050 0.175075080 0.601334250 0.183031900 0.173680920 0.155837450 0.262553240 0.593740970 0.106410070 0.067349000 0.626882060 0.713317050 0.933253740 0.173834510 0.101160610 0.183867810 0.175596580 0.654367190 0.948741610 0.621268660 0.528247740 0.514062500 0.594520780 0.150422850 0.433326900 0.174620410 0.601019660 0.683365920 0.173994480 0.155714870 0.762938180 0.593804570 0.104968450 0.433247920 0.173883020 0.101204870 0.683537290 0.175361490 0.654477060 0.440762480 0.749898340 0.649661840 0.461676060 0.686285610 0.634636240 0.800058020 0.678451490 0.720072020 0.316874710 0.678927090 0.384149510 0.545895950 0.680996720 0.877061150 0.132194140 0.666633180 0.572059890 0.434300670 0.785410650 0.662069700 0.571221180 0.710633150 0.499534100 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) 0.84893485 0.30755027 0.06293117 0.84949575 0.38524663 0.44444416 0.09881859 0.30733420 0.19247480 0.09899569 0.38340190 0.31769995 0.85837514 0.54188667 0.43694275 0.10277313 0.53749312 0.30623472 0.84742286 0.45888597 0.06639971 0.84527332 0.22966069 0.44198908 0.09930128 0.45846038 0.19204755 0.09511713 0.22890851 0.31403186 0.33120857 0.65809520 0.52163401 0.84932894 0.30797432 0.56495962 0.84927596 0.38422163 0.93903214 0.09907551 0.30886199 0.69406622 0.10009024 0.38723636 0.81270683 0.85055700 0.53716470 0.94905849 0.10027339 0.53993745 0.82576711 0.85090320 0.46413743 0.56143922 0.84531222 0.22888805 0.94245792 0.10014103 0.46522259 0.69061832 0.09542184 0.22996548 0.81507208 0.34893902 0.30755658 0.06304499 0.34962154 0.38472745 0.44361819 0.59898756 0.30770793 0.19240938 0.59995436 0.38382496 0.31787195 0.35173345 0.53909647 0.43290035 0.60673205 0.54020986 0.31098419 0.35254486 0.45869527 0.06803803 0.34510693 0.22935886 0.44181712 0.60108061 0.46024451 0.19747951 0.59523511 0.22921051 0.31412533 0.34861049 0.30765097 0.56489657 0.35041735 0.38429791 0.93953550 0.59892508 0.30827595 0.69322348 0.59975115 0.38632308 0.81221476 0.35147786 0.53691268 0.95094791 0.59941227 0.54031559 0.82323627 0.35075890 0.46309929 0.56241050 0.34536385 0.22889711 0.94261141 0.60090647 0.46464834 0.69091578 0.59527406 0.22963627 0.81496681 0.60397506 0.65980225 0.74419563 0.34665209 0.59236373 0.52279850 0.11252987 0.58966523 0.21050950 0.33426348 0.17794732 0.54075206 0.08400575 0.17718860 0.21596379 0.36308458 0.58923667 0.04639558 0.12019693 0.60183196 0.76978527 0.33418482 0.17734087 0.04108964 0.08438391 0.17925564 0.71422582 0.86037717 0.59314863 0.53258957 0.61540406 0.59071055 0.21037609 0.83407733 0.17833303 0.54114287 0.58438625 0.17754887 0.21587803 0.86263340 0.58983678 0.04368314 0.59237288 0.59554877 0.74235477 0.83427804 0.17734722 0.04097514 0.58417178 0.17878319 0.71452321 0.01257038 0.59382213 0.15003039 0.93330705 0.17507508 0.60133425 0.18303190 0.17368092 0.15583745 0.26255324 0.59374097 0.10641007 0.06734900 0.62688206 0.71331705 0.93325374 0.17383451 0.10116061 0.18386781 0.17559658 0.65436719 0.94874161 0.62126866 0.52824774 0.51406250 0.59452078 0.15042285 0.43332690 0.17462041 0.60101966 0.68336592 0.17399448 0.15571487 0.76293818 0.59380457 0.10496845 0.43324792 0.17388302 0.10120487 0.68353729 0.17536149 0.65447706 0.44076248 0.74989834 0.64966184 0.46167606 0.68628561 0.63463624 0.80005802 0.67845149 0.72007202 0.31687471 0.67892709 0.38414951 0.54589595 0.68099672 0.87706115 0.13219414 0.66663318 0.57205989 0.43430067 0.78541065 0.66206970 0.57122118 0.71063315 0.49953410 position of ions in cartesian coordinates (Angst): 6.50547265 7.78907965 0.68200145 6.50977088 9.75683320 4.81655692 0.75725674 7.78360742 2.08589945 0.75861387 9.71011320 3.44299696 6.57781454 13.72393018 4.73526219 0.78756077 13.61265826 3.31874528 6.49388612 11.62183785 0.71959092 6.47741398 5.81643257 4.78995058 0.76095564 11.61105928 2.08126923 0.72889208 5.79738271 3.40324492 2.53808439 16.66705065 5.65308339 6.50849260 7.79981922 6.12261429 6.50808661 9.73087385 10.17653545 0.75922554 7.82230053 7.52177608 0.76700152 9.80722550 8.80751522 6.51790335 13.60434063 10.28519361 0.76840501 13.67456385 8.94905287 6.52055631 11.75483738 6.08446280 6.47771207 5.79686453 10.21366152 0.76739073 11.78232036 7.48441029 0.73122710 5.82415174 8.83314805 2.67395460 7.78923946 0.68323495 2.67918482 9.74368434 4.80760567 4.59010157 7.79307258 2.08519048 4.59751026 9.72082770 3.44486097 2.69536860 13.65326502 4.69145365 4.64944837 13.68146296 3.37021652 2.70158652 11.61700815 0.73734582 2.64458892 5.80878836 4.78808700 4.60614082 11.65624451 2.14013679 4.56134617 5.80503122 3.40425787 2.67143705 7.79163000 6.12193100 2.68528319 9.73280573 10.18199049 4.58962278 7.80745836 7.51264309 4.59595304 9.78409559 8.80218253 2.69340999 13.59795792 10.30566975 4.59335617 13.68414070 8.92162550 2.68790053 11.72854524 6.09498882 2.64655772 5.79709399 10.21532493 4.60480637 11.76777679 7.48763395 4.56164465 5.81581410 8.83200721 4.62832128 16.71028374 8.06504153 2.65642963 15.00232230 5.66570327 0.86232765 14.93397955 2.28134618 2.56149447 4.50672942 5.86027067 0.64374446 4.48751392 2.34045574 2.78235344 14.92312575 0.50280096 0.92108109 15.24211659 8.34236312 2.56089169 4.49137034 0.44529911 0.64664234 4.53986419 7.74025091 6.59315629 15.02220083 5.77181164 4.71590285 14.96045353 2.27990039 6.39161799 4.51649798 5.86450598 4.47821027 4.49663819 2.33952634 6.61044601 14.93832426 0.47340555 4.53941262 15.08298726 8.04509165 6.39315605 4.49153116 0.44405825 4.47656677 4.52789883 7.74347380 0.09632808 15.03925803 1.62591834 7.15202525 4.43398649 6.51681561 1.40259175 4.39867772 1.68885096 2.01197173 15.03720255 1.15319360 0.51610212 15.87654043 7.73040233 7.15161673 4.40256757 1.09630383 1.40899741 4.44719410 7.09154737 7.27030183 15.73437434 5.72475810 3.93931234 15.05695218 1.63017154 3.32062737 4.42247143 6.51340632 5.23670138 4.40661900 1.68752253 5.84647157 15.03881330 1.13757038 3.32002214 4.40379614 1.09678349 5.23801461 4.44124017 7.09273806 3.37760696 18.99207534 7.04055427 3.53786982 17.38100662 6.87771794 6.13092461 17.18259813 7.80360770 2.42824259 17.19464327 4.16312812 4.18325525 17.24705913 9.50493972 1.01301691 16.88328524 6.19956176 3.32808946 19.89146720 7.17502148 4.37732502 17.99763728 5.41358092 -------------------------------------------------------------------------------------------------------- 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 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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 2356 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) : 0.2093795E+04 (-0.1160976E+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 = 23376.91097332 -Hartree energ DENC = -37556.38371193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02160233 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01867800 eigenvalues EBANDS = -536.85968669 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2093.79520792 eV energy without entropy = 2093.77652992 energy(sigma->0) = 2093.78898192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2232754E+04 (-0.2143827E+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 = 23376.91097332 -Hartree energ DENC = -37556.38371193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02160233 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00434729 eigenvalues EBANDS = -2769.59965703 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.95909313 eV energy without entropy = -138.96344042 energy(sigma->0) = -138.96054222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.3237660E+03 (-0.3191088E+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 = 23376.91097332 -Hartree energ DENC = -37556.38371193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02160233 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02928742 eigenvalues EBANDS = -3093.33200289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.72507370 eV energy without entropy = -462.69578628 energy(sigma->0) = -462.71531123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1279853E+02 (-0.1275494E+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 = 23376.91097332 -Hartree energ DENC = -37556.38371193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02160233 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03105032 eigenvalues EBANDS = -3106.12876617 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.52359988 eV energy without entropy = -475.49254956 energy(sigma->0) = -475.51324978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4510411E+00 (-0.4507569E+00) number of electron 325.9999967 magnetization augmentation part 12.2584929 magnetization Broyden mixing: rms(total) = 0.42844E+01 rms(broyden)= 0.42810E+01 rms(prec ) = 0.44842E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -37556.38371193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02160233 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03109518 eigenvalues EBANDS = -3106.57976238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.97464095 eV energy without entropy = -475.94354577 energy(sigma->0) = -475.96427589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2661930E+02 (-0.1584856E+02) number of electron 325.9999930 magnetization augmentation part 8.8837393 magnetization Broyden mixing: rms(total) = 0.31092E+01 rms(broyden)= 0.31063E+01 rms(prec ) = 0.32952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7448 0.7448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -37964.16260657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.62301904 PAW double counting = 19860.52525771 -19191.74765784 entropy T*S EENTRO = 0.02833125 eigenvalues EBANDS = -2692.41453417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.35534303 eV energy without entropy = -449.38367428 energy(sigma->0) = -449.36478678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1246731E+01 (-0.1016106E+02) number of electron 326.0000001 magnetization augmentation part 9.3927650 magnetization Broyden mixing: rms(total) = 0.17602E+01 rms(broyden)= 0.17574E+01 rms(prec ) = 0.18896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8741 1.2177 0.5306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -37986.07535072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.91489977 PAW double counting = 25161.64305663 -24492.01713987 entropy T*S EENTRO = -0.01409196 eigenvalues EBANDS = -2671.35283346 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.10861208 eV energy without entropy = -448.09452012 energy(sigma->0) = -448.10391476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.2426233E+01 (-0.1289737E+01) number of electron 325.9999984 magnetization augmentation part 9.0715819 magnetization Broyden mixing: rms(total) = 0.10027E+01 rms(broyden)= 0.99848E+00 rms(prec ) = 0.10397E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9711 1.4175 1.0330 0.4629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38030.49224894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.03108266 PAW double counting = 30096.49686589 -29427.23609956 entropy T*S EENTRO = 0.00360694 eigenvalues EBANDS = -2628.27843345 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68237894 eV energy without entropy = -445.68598587 energy(sigma->0) = -445.68358125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.5620313E+00 (-0.5901386E+00) number of electron 325.9999967 magnetization augmentation part 8.9974049 magnetization Broyden mixing: rms(total) = 0.71931E+00 rms(broyden)= 0.71796E+00 rms(prec ) = 0.75474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9693 1.5638 0.5183 0.8975 0.8975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38048.94771391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.29811834 PAW double counting = 33001.89509487 -32332.79593609 entropy T*S EENTRO = 0.00396829 eigenvalues EBANDS = -2611.36672670 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12034767 eV energy without entropy = -445.12431596 energy(sigma->0) = -445.12167043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.4408942E+00 (-0.1889387E+00) number of electron 325.9999980 magnetization augmentation part 9.2294521 magnetization Broyden mixing: rms(total) = 0.27184E+00 rms(broyden)= 0.26963E+00 rms(prec ) = 0.28787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0622 2.0648 1.0923 1.0923 0.5308 0.5308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38058.82263486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.22236242 PAW double counting = 33747.60893470 -33078.11382708 entropy T*S EENTRO = -0.02503954 eigenvalues EBANDS = -2602.34209669 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67945351 eV energy without entropy = -444.65441397 energy(sigma->0) = -444.67110700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5165490E-01 (-0.8891142E-01) number of electron 325.9999987 magnetization augmentation part 9.3299656 magnetization Broyden mixing: rms(total) = 0.37010E+00 rms(broyden)= 0.36826E+00 rms(prec ) = 0.41189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 2.2945 1.0778 1.0778 1.0247 0.4907 0.6204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38075.31069610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82396584 PAW double counting = 34590.53786796 -33921.05209459 entropy T*S EENTRO = -0.06203848 eigenvalues EBANDS = -2587.46096057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73110841 eV energy without entropy = -444.66906993 energy(sigma->0) = -444.71042891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) :-0.1035307E+00 (-0.1986290E+00) number of electron 325.9999975 magnetization augmentation part 9.0826672 magnetization Broyden mixing: rms(total) = 0.32748E+00 rms(broyden)= 0.32401E+00 rms(prec ) = 0.35959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 2.4260 1.5393 0.9540 0.9540 0.5939 0.5939 0.4481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38078.01786405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44185790 PAW double counting = 34955.66499017 -34286.31910653 entropy T*S EENTRO = 0.01618503 eigenvalues EBANDS = -2585.41354920 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83463915 eV energy without entropy = -444.85082418 energy(sigma->0) = -444.84003416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1230040E+00 (-0.1161734E-01) number of electron 325.9999975 magnetization augmentation part 9.0842532 magnetization Broyden mixing: rms(total) = 0.25643E+00 rms(broyden)= 0.25638E+00 rms(prec ) = 0.28651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 2.3084 2.3084 0.9300 0.9300 0.4841 0.6270 0.6304 0.6304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38081.65750295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64253102 PAW double counting = 34905.86452497 -34236.41777391 entropy T*S EENTRO = 0.00230301 eigenvalues EBANDS = -2581.93856487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71163520 eV energy without entropy = -444.71393820 energy(sigma->0) = -444.71240287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.6130843E-01 (-0.8974101E-02) number of electron 325.9999979 magnetization augmentation part 9.1674077 magnetization Broyden mixing: rms(total) = 0.50365E-01 rms(broyden)= 0.48019E-01 rms(prec ) = 0.52840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 2.3804 2.3804 0.9415 0.9415 0.4777 0.6917 0.6917 0.6451 0.6451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38081.70506584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55601951 PAW double counting = 34658.72070443 -33989.17674407 entropy T*S EENTRO = -0.02598987 eigenvalues EBANDS = -2581.81209846 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.65032676 eV energy without entropy = -444.62433690 energy(sigma->0) = -444.64166347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1309397E-01 (-0.1941070E-02) number of electron 325.9999979 magnetization augmentation part 9.1679902 magnetization Broyden mixing: rms(total) = 0.63030E-01 rms(broyden)= 0.63025E-01 rms(prec ) = 0.71109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 2.6048 2.6048 0.9892 0.9892 0.9053 0.9053 0.4800 0.6937 0.6445 0.6445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38081.85874111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58915675 PAW double counting = 34622.96122900 -33953.41118142 entropy T*S EENTRO = -0.02601782 eigenvalues EBANDS = -2581.71071366 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66342073 eV energy without entropy = -444.63740292 energy(sigma->0) = -444.65474813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2312 total energy-change (2. order) :-0.4272145E-02 (-0.1186736E-01) number of electron 325.9999981 magnetization augmentation part 9.2094362 magnetization Broyden mixing: rms(total) = 0.67069E-01 rms(broyden)= 0.66281E-01 rms(prec ) = 0.75130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 2.7531 2.4568 1.2487 1.2487 0.9701 0.9701 0.6423 0.6423 0.4818 0.6675 0.6675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.80953003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60730317 PAW double counting = 34526.36119214 -33856.78553205 entropy T*S EENTRO = -0.01974321 eigenvalues EBANDS = -2580.81423043 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66769288 eV energy without entropy = -444.64794966 energy(sigma->0) = -444.66111181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2910725E-02 (-0.8588770E-03) number of electron 325.9999980 magnetization augmentation part 9.1920227 magnetization Broyden mixing: rms(total) = 0.10885E-01 rms(broyden)= 0.10532E-01 rms(prec ) = 0.12684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 2.7617 2.4164 1.3142 1.3142 0.9332 0.9332 0.8267 0.8267 0.4811 0.6906 0.6303 0.6303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.95192336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65005915 PAW double counting = 34553.52790157 -33883.97052239 entropy T*S EENTRO = -0.02073896 eigenvalues EBANDS = -2580.69240569 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66478215 eV energy without entropy = -444.64404319 energy(sigma->0) = -444.65786917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1854241E-02 (-0.1491999E-03) number of electron 325.9999980 magnetization augmentation part 9.1943271 magnetization Broyden mixing: rms(total) = 0.18088E-01 rms(broyden)= 0.18082E-01 rms(prec ) = 0.21134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 2.8617 2.4694 1.4396 1.4396 1.0869 1.0869 0.8845 0.8845 0.6352 0.6352 0.4817 0.6385 0.6385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.98112731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65343428 PAW double counting = 34556.46367988 -33886.90568827 entropy T*S EENTRO = -0.02004213 eigenvalues EBANDS = -2580.66974037 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66663639 eV energy without entropy = -444.64659427 energy(sigma->0) = -444.65995568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.9856580E-03 (-0.1215872E-03) number of electron 325.9999980 magnetization augmentation part 9.1883222 magnetization Broyden mixing: rms(total) = 0.34164E-02 rms(broyden)= 0.31134E-02 rms(prec ) = 0.47541E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 3.0263 2.6569 1.7089 1.5884 1.5884 1.0296 1.0296 0.8828 0.8828 0.6384 0.6384 0.4815 0.6653 0.6653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.90971263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66354507 PAW double counting = 34556.03009058 -33886.47351183 entropy T*S EENTRO = -0.02137736 eigenvalues EBANDS = -2580.74950341 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66762205 eV energy without entropy = -444.64624469 energy(sigma->0) = -444.66049627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2397058E-02 (-0.4465469E-04) number of electron 325.9999980 magnetization augmentation part 9.1886195 magnetization Broyden mixing: rms(total) = 0.30456E-02 rms(broyden)= 0.30417E-02 rms(prec ) = 0.38120E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2648 3.2191 2.5625 2.3458 1.4707 1.4707 1.0942 1.0942 0.8937 0.8937 0.6376 0.6376 0.4815 0.8514 0.6597 0.6597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.75925945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66548277 PAW double counting = 34552.74796896 -33883.19205297 entropy T*S EENTRO = -0.02129439 eigenvalues EBANDS = -2580.90371155 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67001911 eV energy without entropy = -444.64872472 energy(sigma->0) = -444.66292098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.5643108E-03 (-0.2628332E-04) number of electron 325.9999980 magnetization augmentation part 9.1869965 magnetization Broyden mixing: rms(total) = 0.39192E-02 rms(broyden)= 0.38932E-02 rms(prec ) = 0.46316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2430 3.4246 2.6259 2.3619 1.5076 1.5076 1.1020 1.1020 0.9090 0.9090 0.6381 0.6381 0.8641 0.6709 0.6709 0.4809 0.4756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.65666696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66685554 PAW double counting = 34555.12075192 -33885.56660891 entropy T*S EENTRO = -0.02167360 eigenvalues EBANDS = -2581.00608895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67058342 eV energy without entropy = -444.64890982 energy(sigma->0) = -444.66335889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5152538E-03 (-0.7894517E-05) number of electron 325.9999980 magnetization augmentation part 9.1863955 magnetization Broyden mixing: rms(total) = 0.56477E-02 rms(broyden)= 0.56407E-02 rms(prec ) = 0.64473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 4.3410 2.5265 2.5265 1.6339 1.6339 1.2060 1.2060 0.8970 0.8970 0.6372 0.6372 0.8700 0.8700 0.4815 0.7212 0.6546 0.6546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.53767262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66571923 PAW double counting = 34553.63911242 -33884.08434933 entropy T*S EENTRO = -0.02184735 eigenvalues EBANDS = -2581.12490855 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67109867 eV energy without entropy = -444.64925133 energy(sigma->0) = -444.66381623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.4948493E-03 (-0.9354726E-05) number of electron 325.9999980 magnetization augmentation part 9.1872507 magnetization Broyden mixing: rms(total) = 0.30845E-02 rms(broyden)= 0.30818E-02 rms(prec ) = 0.35239E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 5.3834 2.6252 2.3177 2.1465 1.6378 1.3726 1.3726 0.9037 0.9037 0.6375 0.6375 0.4815 0.9040 0.9040 0.7887 0.7887 0.6534 0.6534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.39888231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66469668 PAW double counting = 34550.62660737 -33881.07009865 entropy T*S EENTRO = -0.02169675 eigenvalues EBANDS = -2581.26506741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67159352 eV energy without entropy = -444.64989678 energy(sigma->0) = -444.66436128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.2293282E-03 (-0.1897136E-04) number of electron 325.9999980 magnetization augmentation part 9.1889669 magnetization Broyden mixing: rms(total) = 0.25749E-02 rms(broyden)= 0.25426E-02 rms(prec ) = 0.28256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 5.5711 2.5538 2.5538 1.9165 1.9165 1.1480 1.1480 1.0974 1.0974 0.6375 0.6375 0.8833 0.8833 0.9866 0.4815 0.8668 0.7980 0.6570 0.6570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.25152988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66142437 PAW double counting = 34549.47744831 -33879.91966974 entropy T*S EENTRO = -0.02134102 eigenvalues EBANDS = -2581.41100242 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67182285 eV energy without entropy = -444.65048183 energy(sigma->0) = -444.66470918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1296 total energy-change (2. order) :-0.3510360E-04 (-0.1987651E-05) number of electron 325.9999980 magnetization augmentation part 9.1888982 magnetization Broyden mixing: rms(total) = 0.18059E-02 rms(broyden)= 0.18056E-02 rms(prec ) = 0.20144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 5.4918 2.6293 2.6293 2.0866 1.4238 1.4238 1.3198 1.2439 0.9849 0.9849 0.9024 0.9024 0.6376 0.6376 0.4815 0.8328 0.6539 0.6539 0.7234 0.7234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.21974211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66206012 PAW double counting = 34551.42334694 -33881.86630652 entropy T*S EENTRO = -0.02139354 eigenvalues EBANDS = -2581.44267038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67185796 eV energy without entropy = -444.65046442 energy(sigma->0) = -444.66472678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1522573E-04 (-0.3001887E-06) number of electron 325.9999980 magnetization augmentation part 9.1888631 magnetization Broyden mixing: rms(total) = 0.16255E-02 rms(broyden)= 0.16255E-02 rms(prec ) = 0.18301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4932 6.8158 2.8525 2.8525 2.4324 1.7724 1.7724 1.2847 1.2847 1.0372 1.0372 0.9083 0.9083 0.6375 0.6375 0.4815 0.8606 0.8606 0.8054 0.8054 0.6553 0.6553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.20572346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66230323 PAW double counting = 34552.09655431 -33882.53955066 entropy T*S EENTRO = -0.02140035 eigenvalues EBANDS = -2581.45690378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67187318 eV energy without entropy = -444.65047283 energy(sigma->0) = -444.66473973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.3607523E-04 (-0.5948363E-06) number of electron 325.9999980 magnetization augmentation part 9.1885719 magnetization Broyden mixing: rms(total) = 0.89147E-03 rms(broyden)= 0.89045E-03 rms(prec ) = 0.10201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 7.3011 3.0259 2.6939 2.0941 1.8706 1.8706 1.2968 1.2968 1.0884 1.0884 0.6375 0.6375 0.9036 0.9036 0.9589 0.9589 0.4815 0.8326 0.6552 0.6552 0.7471 0.7471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.15705390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66329595 PAW double counting = 34553.86622298 -33884.30971579 entropy T*S EENTRO = -0.02144540 eigenvalues EBANDS = -2581.50606063 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67190926 eV energy without entropy = -444.65046386 energy(sigma->0) = -444.66476079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.8577255E-05 (-0.4498474E-06) number of electron 325.9999980 magnetization augmentation part 9.1885719 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23376.91097332 -Hartree energ DENC = -38082.13235757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66328267 PAW double counting = 34554.27348042 -33884.71715604 entropy T*S EENTRO = -0.02151277 eigenvalues EBANDS = -2581.53050206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67191783 eV energy without entropy = -444.65040506 energy(sigma->0) = -444.66474691 -------------------------------------------------------------------------------------------------------- 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 -89.5697 2 -89.6069 3 -89.5694 4 -89.5870 5 -89.7802 6 -89.7381 7 -89.4379 8 -89.9201 9 -89.4530 10 -89.9127 11 -91.1939 12 -89.5443 13 -89.5907 14 -89.5595 15 -89.6537 16 -89.6846 17 -89.7630 18 -89.5669 19 -89.9052 20 -89.5896 21 -89.9161 22 -89.5685 23 -89.6217 24 -89.5728 25 -89.5738 26 -89.8763 27 -89.7705 28 -89.4254 29 -89.9220 30 -89.4499 31 -89.9161 32 -89.5470 33 -89.5956 34 -89.5513 35 -89.6365 36 -89.6740 37 -89.9082 38 -89.6004 39 -89.9052 40 -89.6185 41 -89.9167 42 -91.0113 43 -76.5979 44 -76.5997 45 -76.7114 46 -76.7138 47 -76.4872 48 -76.0181 49 -76.7140 50 -76.7145 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13.61266 3.31875 0.019970 -0.064639 0.040634 6.49389 11.62184 0.71959 0.003727 -0.018440 -0.016690 6.47741 5.81643 4.78995 0.003795 -0.000452 0.020076 0.76096 11.61106 2.08127 -0.009489 0.016372 -0.007269 0.72889 5.79738 3.40324 0.001489 0.000628 -0.021916 2.53808 16.66705 5.65308 0.078311 -0.908531 0.575449 6.50849 7.79982 6.12261 0.003549 -0.007481 -0.016086 6.50809 9.73087 10.17654 0.006003 0.013426 0.021891 0.75923 7.82230 7.52178 0.000592 -0.013050 0.015104 0.76700 9.80723 8.80752 -0.010433 -0.037753 0.007813 6.51790 13.60434 10.28519 -0.074523 -0.007225 0.035935 0.76841 13.67456 8.94905 0.084025 1.428861 -0.620173 6.52056 11.75484 6.08446 -0.007822 0.005938 -0.020160 6.47771 5.79686 10.21366 0.002860 0.002729 0.017338 0.76739 11.78232 7.48441 -0.011955 0.014923 0.050545 0.73123 5.82415 8.83315 0.002037 -0.000812 -0.020984 2.67395 7.78924 0.68323 0.002788 -0.003192 -0.016307 2.67918 9.74368 4.80761 -0.004735 0.018097 0.017194 4.59010 7.79307 2.08519 0.003404 0.000927 0.025424 4.59751 9.72083 3.44486 0.006784 -0.028398 0.013814 2.69537 13.65327 4.69145 0.102502 0.117171 0.002876 4.64945 13.68146 3.37022 -0.018121 -0.095801 -0.004885 2.70159 11.61701 0.73735 -0.005610 0.024407 -0.026588 2.64459 5.80879 4.78809 0.000516 0.007695 0.026433 4.60614 11.65624 2.14014 0.022452 -0.047335 -0.071588 4.56135 5.80503 3.40426 0.001712 0.007458 -0.025925 2.67144 7.79163 6.12193 0.004050 -0.002489 -0.029112 2.68528 9.73281 10.18199 -0.006458 0.011499 0.027019 4.58962 7.80746 7.51264 0.000408 0.001321 0.026502 4.59595 9.78410 8.80218 0.002441 0.010503 -0.025960 2.69341 13.59796 10.30567 -0.041153 -0.021429 0.032754 4.59336 13.68414 8.92163 -0.049762 -0.302051 0.137318 2.68790 11.72855 6.09499 -0.006188 0.069131 -0.016783 2.64656 5.79709 10.21532 0.002034 0.000860 0.016184 4.60481 11.76778 7.48763 0.011174 0.013160 0.081972 4.56164 5.81581 8.83201 0.002467 -0.001151 -0.023823 4.62832 16.71028 8.06504 -0.093930 -0.048526 -0.224995 2.65643 15.00232 5.66570 0.171061 1.014156 -0.239323 0.86233 14.93398 2.28135 -0.069584 0.086269 -0.071351 2.56149 4.50673 5.86027 0.002848 0.000555 -0.009178 0.64374 4.48751 2.34046 -0.000530 -0.003120 0.008390 2.78235 14.92313 0.50280 -0.033359 0.005147 0.067290 0.92108 15.24212 8.34236 0.520884 -1.167247 0.780416 2.56089 4.49137 0.44530 -0.001035 -0.006028 -0.008978 0.64664 4.53986 7.74025 -0.000244 -0.006148 0.006661 6.59316 15.02220 5.77181 0.075286 0.090872 -0.054678 4.71590 14.96045 2.27990 -0.109425 0.079681 -0.020175 6.39162 4.51650 5.86451 0.001743 -0.002432 -0.010096 4.47821 4.49664 2.33953 0.000739 0.000024 0.009302 6.61045 14.93832 0.47341 -0.119579 0.024254 0.120807 4.53941 15.08299 8.04509 0.109925 0.449819 0.003803 6.39316 4.49153 0.44406 -0.000554 -0.004041 -0.009709 4.47657 4.52790 7.74347 0.001091 -0.008306 0.008716 0.09633 15.03926 1.62592 0.045181 -0.036918 0.032121 7.15203 4.43399 6.51682 0.001989 0.009550 -0.001149 1.40259 4.39868 1.68885 0.002016 0.008129 -0.000646 2.01197 15.03720 1.15319 0.083041 -0.031402 -0.094872 0.51610 15.87654 7.73040 -0.379433 -0.307618 -0.024475 7.15162 4.40257 1.09630 0.002681 0.005959 -0.000443 1.40900 4.44719 7.09155 0.001346 0.007189 -0.000771 7.27030 15.73437 5.72476 -0.229606 -0.179582 -0.137275 3.93931 15.05695 1.63017 0.066544 -0.060254 0.094599 3.32063 4.42247 6.51341 0.003950 0.010914 -0.002431 5.23670 4.40662 1.68752 0.002101 0.009317 0.000026 5.84647 15.03881 1.13757 0.110876 -0.014523 -0.110549 3.32002 4.40380 1.09678 0.000837 0.007780 0.001094 5.23801 4.44124 7.09274 0.002382 0.005376 -0.000634 3.37761 18.99208 7.04055 0.040070 -2.584418 -0.292640 3.53787 17.38101 6.87772 0.078110 -0.403380 -0.680451 6.13092 17.18260 7.80361 -0.250111 -0.012045 0.056994 2.42824 17.19464 4.16313 -0.158270 -0.103260 -0.156448 4.18326 17.24706 9.50494 0.111729 -0.086494 -0.329845 1.01302 16.88329 6.19956 -0.072876 0.249806 -0.123034 3.32809 19.89147 7.17502 -0.238526 3.365141 0.556968 4.37733 17.99764 5.41358 0.261847 -0.542513 0.582372 ----------------------------------------------------------------------------------- total drift: 0.052496 0.017398 0.077203 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.6719178342 eV energy without entropy= -444.6504050608 energy(sigma->0) = -444.66474691 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.706 2 0.723 0.928 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.704 0.922 0.162 1.787 6 0.708 0.933 0.153 1.795 7 0.725 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.617 0.910 0.453 1.980 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.924 0.057 1.706 15 0.723 0.920 0.060 1.703 16 0.710 0.931 0.151 1.793 17 0.703 0.897 0.155 1.755 18 0.725 0.923 0.056 1.704 19 0.706 0.918 0.148 1.772 20 0.725 0.919 0.056 1.700 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.928 0.061 1.712 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.719 26 0.706 0.916 0.160 1.782 27 0.709 0.922 0.151 1.782 28 0.725 0.940 0.059 1.725 29 0.706 0.915 0.148 1.769 30 0.726 0.937 0.059 1.722 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.706 36 0.709 0.928 0.151 1.789 37 0.705 0.917 0.164 1.786 38 0.724 0.924 0.057 1.705 39 0.706 0.918 0.148 1.772 40 0.724 0.918 0.055 1.698 41 0.706 0.916 0.148 1.770 42 0.622 0.940 0.475 2.037 43 1.239 2.949 0.005 4.194 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.934 0.009 4.190 48 1.232 2.953 0.008 4.193 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.244 2.940 0.010 4.193 52 1.246 2.934 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.931 0.009 4.188 56 1.238 2.969 0.005 4.212 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 0.136 0.006 0.000 0.142 63 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.154 0.010 0.001 0.165 74 1.018 2.021 0.009 3.048 75 1.474 3.748 0.006 5.228 76 1.476 3.749 0.006 5.231 77 1.476 3.742 0.006 5.223 78 1.471 3.758 0.005 5.234 79 1.470 3.780 0.009 5.259 80 1.499 3.597 0.003 5.098 -------------------------------------------------- tot 61.82 110.30 4.95 177.08 total amount of memory used by VASP MPI-rank0 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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): 798.174 User time (sec): 796.534 System time (sec): 1.640 Elapsed time (sec): 798.208 Maximum memory used (kb): 1601208. Average memory used (kb): N/A Minor page faults: 161588 Major page faults: 0 Voluntary context switches: 8274