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 17:39:02 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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.39 6 0.104 0.538 0.308- 44 1.68 26 2.35 9 2.36 5 2.37 7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.38 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.337 0.658 0.522- 76 1.60 78 1.65 43 1.68 74 1.70 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.849 0.538 0.948- 55 1.68 37 2.36 7 2.36 17 2.37 17 0.103 0.542 0.823- 48 1.64 36 2.35 16 2.37 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.37 1 2.38 20 0.099 0.466 0.694- 15 2.38 18 2.38 38 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.38 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.354 0.539 0.433- 43 1.66 6 2.35 27 2.35 38 2.35 27 0.605 0.538 0.308- 52 1.68 26 2.35 30 2.36 5 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.38 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.67 37 2.34 28 2.34 17 2.35 37 0.596 0.540 0.824- 56 1.64 36 2.34 16 2.36 40 2.38 38 0.349 0.465 0.563- 26 2.35 23 2.38 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.465 0.693- 37 2.38 38 2.38 35 2.38 18 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.659 0.740- 77 1.61 75 1.62 56 1.65 74 1.71 43 0.354 0.592 0.522- 26 1.66 11 1.68 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.588 0.047- 62 1.01 36 1.67 48 0.128 0.599 0.751- 63 0.97 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.714- 65 1.01 21 1.69 51 0.855 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.68 56 0.596 0.595 0.744- 37 1.64 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.027 0.621 0.738- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.939 0.623 0.518- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.433 0.749 0.657- 79 0.87 74 0.468 0.686 0.631- 11 1.70 42 1.71 75 0.806 0.675 0.720- 42 1.62 76 0.363 0.680 0.383- 11 1.60 77 0.558 0.680 0.877- 42 1.61 78 0.127 0.669 0.547- 11 1.65 79 0.413 0.781 0.679- 73 0.87 80 0.599 0.746 0.509- 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) 0.848293180 0.307024270 0.063053350 0.848946240 0.385098520 0.444840590 0.098298040 0.307002890 0.193036250 0.098629890 0.383131330 0.317876230 0.855686580 0.541118500 0.436864630 0.104489310 0.537610530 0.307859840 0.850363960 0.458901340 0.063838250 0.845067550 0.229271820 0.442188250 0.099959710 0.458509110 0.193533650 0.094909010 0.228522140 0.313886300 0.337298080 0.658409590 0.521606740 0.848749660 0.307667420 0.564490720 0.848991240 0.383442450 0.939015320 0.098885400 0.308139640 0.693715540 0.099461970 0.386530460 0.812107330 0.849449570 0.537982030 0.947877370 0.102533140 0.542303120 0.822750460 0.850037260 0.464000240 0.563193430 0.844971930 0.228451370 0.942751550 0.099195970 0.465516650 0.693907360 0.095114240 0.229264550 0.814917790 0.348324370 0.307038890 0.063057140 0.348413230 0.385646250 0.444970850 0.598262540 0.306913920 0.192901570 0.598713450 0.383089410 0.317901560 0.354437640 0.539133810 0.432760320 0.605238110 0.538130870 0.308160070 0.349809510 0.458209330 0.065878170 0.345050280 0.229103060 0.441975000 0.600576840 0.458720670 0.193729910 0.595132550 0.228594330 0.313961570 0.348622340 0.307759860 0.564104820 0.349313910 0.383535790 0.939432140 0.598532610 0.307933800 0.693610930 0.598851020 0.385907210 0.812283750 0.349282830 0.536723400 0.951490560 0.595938150 0.539762620 0.824073600 0.348722520 0.464750040 0.562816500 0.345115470 0.228407630 0.942773720 0.599032500 0.464624820 0.692560730 0.595062850 0.229188930 0.814785210 0.603571210 0.659459220 0.740425230 0.353899260 0.592445570 0.521684330 0.111150560 0.589587740 0.211793930 0.334010740 0.177900740 0.541244420 0.083671090 0.176871150 0.215928950 0.362466900 0.588491200 0.047063500 0.127930290 0.598742930 0.751259220 0.333800000 0.176908530 0.041117950 0.083995550 0.178482280 0.714468950 0.854674590 0.593718080 0.526355800 0.614326830 0.589800130 0.211325790 0.833812240 0.178110700 0.541501820 0.583966630 0.177003470 0.215883410 0.861466300 0.589559070 0.045250630 0.596285640 0.594556720 0.743561030 0.833904300 0.176949600 0.041046170 0.583914530 0.178309840 0.714687380 0.011405810 0.593452300 0.151320920 0.933144120 0.174650710 0.601556220 0.182709590 0.173229660 0.155857820 0.262579740 0.593937650 0.106254400 0.027425740 0.621359200 0.737939230 0.932915800 0.173324770 0.101159160 0.183456750 0.174845890 0.654554050 0.938818260 0.622501960 0.518257100 0.512953160 0.593976910 0.152583970 0.433258850 0.174361410 0.601331310 0.682936640 0.173376220 0.155768100 0.761468900 0.594409800 0.105200770 0.432822430 0.173306450 0.101208510 0.683292240 0.174766140 0.654677810 0.433061580 0.748732960 0.657439300 0.468237430 0.685820300 0.631458260 0.806334710 0.674611770 0.720098250 0.362745050 0.679564330 0.383324950 0.558095460 0.680314880 0.877112070 0.127325410 0.668756150 0.547218680 0.412999110 0.781154800 0.679372500 0.599444570 0.746010470 0.509420370 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) 0.84829318 0.30702427 0.06305335 0.84894624 0.38509852 0.44484059 0.09829804 0.30700289 0.19303625 0.09862989 0.38313133 0.31787623 0.85568658 0.54111850 0.43686463 0.10448931 0.53761053 0.30785984 0.85036396 0.45890134 0.06383825 0.84506755 0.22927182 0.44218825 0.09995971 0.45850911 0.19353365 0.09490901 0.22852214 0.31388630 0.33729808 0.65840959 0.52160674 0.84874966 0.30766742 0.56449072 0.84899124 0.38344245 0.93901532 0.09888540 0.30813964 0.69371554 0.09946197 0.38653046 0.81210733 0.84944957 0.53798203 0.94787737 0.10253314 0.54230312 0.82275046 0.85003726 0.46400024 0.56319343 0.84497193 0.22845137 0.94275155 0.09919597 0.46551665 0.69390736 0.09511424 0.22926455 0.81491779 0.34832437 0.30703889 0.06305714 0.34841323 0.38564625 0.44497085 0.59826254 0.30691392 0.19290157 0.59871345 0.38308941 0.31790156 0.35443764 0.53913381 0.43276032 0.60523811 0.53813087 0.30816007 0.34980951 0.45820933 0.06587817 0.34505028 0.22910306 0.44197500 0.60057684 0.45872067 0.19372991 0.59513255 0.22859433 0.31396157 0.34862234 0.30775986 0.56410482 0.34931391 0.38353579 0.93943214 0.59853261 0.30793380 0.69361093 0.59885102 0.38590721 0.81228375 0.34928283 0.53672340 0.95149056 0.59593815 0.53976262 0.82407360 0.34872252 0.46475004 0.56281650 0.34511547 0.22840763 0.94277372 0.59903250 0.46462482 0.69256073 0.59506285 0.22918893 0.81478521 0.60357121 0.65945922 0.74042523 0.35389926 0.59244557 0.52168433 0.11115056 0.58958774 0.21179393 0.33401074 0.17790074 0.54124442 0.08367109 0.17687115 0.21592895 0.36246690 0.58849120 0.04706350 0.12793029 0.59874293 0.75125922 0.33380000 0.17690853 0.04111795 0.08399555 0.17848228 0.71446895 0.85467459 0.59371808 0.52635580 0.61432683 0.58980013 0.21132579 0.83381224 0.17811070 0.54150182 0.58396663 0.17700347 0.21588341 0.86146630 0.58955907 0.04525063 0.59628564 0.59455672 0.74356103 0.83390430 0.17694960 0.04104617 0.58391453 0.17830984 0.71468738 0.01140581 0.59345230 0.15132092 0.93314412 0.17465071 0.60155622 0.18270959 0.17322966 0.15585782 0.26257974 0.59393765 0.10625440 0.02742574 0.62135920 0.73793923 0.93291580 0.17332477 0.10115916 0.18345675 0.17484589 0.65455405 0.93881826 0.62250196 0.51825710 0.51295316 0.59397691 0.15258397 0.43325885 0.17436141 0.60133131 0.68293664 0.17337622 0.15576810 0.76146890 0.59440980 0.10520077 0.43282243 0.17330645 0.10120851 0.68329224 0.17476614 0.65467781 0.43306158 0.74873296 0.65743930 0.46823743 0.68582030 0.63145826 0.80633471 0.67461177 0.72009825 0.36274505 0.67956433 0.38332495 0.55809546 0.68031488 0.87711207 0.12732541 0.66875615 0.54721868 0.41299911 0.78115480 0.67937250 0.59944457 0.74601047 0.50942037 position of ions in cartesian coordinates (Angst): 6.50055547 7.77575807 0.68332555 6.50555993 9.75308214 4.82085313 0.75326771 7.77521659 2.09198403 0.75581071 9.70326069 3.44490735 6.55721183 13.70447535 4.73441558 0.80071203 13.61563180 3.33635713 6.51642406 11.62222712 0.69183171 6.47583714 5.80658397 4.79210903 0.76600125 11.61229342 2.09737448 0.72729723 5.78759742 3.40166744 2.58474892 16.67501296 5.65278786 6.50405352 7.79204661 6.11753270 6.50590477 9.71114018 10.17635317 0.75776871 7.80400615 7.51797567 0.76218702 9.78934774 8.80101828 6.50941700 13.62504049 10.27239351 0.78572171 13.73447728 8.91636065 6.51392053 11.75136288 6.10347363 6.47510440 5.78580509 10.21684366 0.76014864 11.78976778 7.52005448 0.72886993 5.80639985 8.83147597 2.66924448 7.77612834 0.68336662 2.66992542 9.76695406 4.82226479 4.58454567 7.77296332 2.09052447 4.58800104 9.70219902 3.44518186 2.71609108 13.65421070 4.68993611 4.63800016 13.62881004 3.33961080 2.68062526 11.60470113 0.71393886 2.64415480 5.80230992 4.78979799 4.60228038 11.61765143 2.09950140 4.56056024 5.78942572 3.40248316 2.67152785 7.79438777 6.11335060 2.67682742 9.71350412 10.18087035 4.58661524 7.79879301 7.51684199 4.58905525 9.77356318 8.80293019 2.67658925 13.59316417 10.31155059 4.56673364 13.67013607 8.93069986 2.67229554 11.77035246 6.09938874 2.64465436 5.78469732 10.21708392 4.59044595 11.76718112 7.50546070 4.56002613 5.80448468 8.83003916 4.62522654 16.70159610 8.02418073 2.71196542 15.00439499 5.65362872 0.85175786 14.93201702 2.29526589 2.55955770 4.50554972 5.86560650 0.64117993 4.47947412 2.34007817 2.77762010 14.90424583 0.51003939 0.98034261 15.16388319 8.14159149 2.55794278 4.48042081 0.44560591 0.64366630 4.52027792 7.74288577 6.54945685 15.03662284 5.70425466 4.70764793 14.93739605 2.29019253 6.38958658 4.51086721 5.86839601 4.47499468 4.48282528 2.33958464 6.60150240 14.93129092 0.49039284 4.56939649 15.05786240 8.05816421 6.39029204 4.48146096 0.44482802 4.47459543 4.51591067 7.74525296 0.08740386 15.02989164 1.63990415 7.15077671 4.42323881 6.51922116 1.40012186 4.38724902 1.68907172 2.01217481 15.04218371 1.15150656 0.21016619 15.73666737 7.99723930 7.14902707 4.38965779 1.09628812 1.40584742 4.42818198 7.09357242 7.19425821 15.76560914 5.61648694 3.93081136 15.04317802 1.65359215 3.32010589 4.41591194 6.51678375 5.23341177 4.39096082 1.68809940 5.83521233 15.05414148 1.14008810 3.31676156 4.38919381 1.09682294 5.23613676 4.42616221 7.09491364 3.31859419 18.96256069 7.12484063 3.58815025 17.36922208 6.84327734 6.17902352 17.08535261 7.80389196 2.77975159 17.21078213 4.15419215 4.27674132 17.22979071 9.50549155 0.97570735 16.93705201 5.93035111 3.16485348 19.78368270 7.36253642 4.59360368 18.89361037 5.52072100 -------------------------------------------------------------------------------------------------------- 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 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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 2357 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088221E+04 (-0.1161225E+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 = 22678.00748460 -Hartree energ DENC = -36856.99217409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.51665100 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00138865 eigenvalues EBANDS = -542.39931660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.22138644 eV energy without entropy = 2088.21999779 energy(sigma->0) = 2088.22092356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2226562E+04 (-0.2133151E+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 = 22678.00748460 -Hartree energ DENC = -36856.99217409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.51665100 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00548900 eigenvalues EBANDS = -2768.95444432 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.34061893 eV energy without entropy = -138.33512993 energy(sigma->0) = -138.33878926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3269525E+03 (-0.3234461E+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 = 22678.00748460 -Hartree energ DENC = -36856.99217409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.51665100 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03442320 eigenvalues EBANDS = -3095.87804091 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.29314971 eV energy without entropy = -465.25872651 energy(sigma->0) = -465.28167531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1257119E+02 (-0.1251957E+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 = 22678.00748460 -Hartree energ DENC = -36856.99217409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.51665100 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03249031 eigenvalues EBANDS = -3108.45116523 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.86434115 eV energy without entropy = -477.83185084 energy(sigma->0) = -477.85351104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4670979E+00 (-0.4668736E+00) number of electron 325.9999954 magnetization augmentation part 12.2694519 magnetization Broyden mixing: rms(total) = 0.42819E+01 rms(broyden)= 0.42786E+01 rms(prec ) = 0.44799E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -36856.99217409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.51665100 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03253300 eigenvalues EBANDS = -3108.91822041 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.33143902 eV energy without entropy = -478.29890602 energy(sigma->0) = -478.32059469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.3072133E+02 (-0.1472598E+02) number of electron 325.9999850 magnetization augmentation part 8.3993115 magnetization Broyden mixing: rms(total) = 0.38960E+01 rms(broyden)= 0.38941E+01 rms(prec ) = 0.42150E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5704 0.5704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37255.68984202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23650132 PAW double counting = 19871.92682387 -19203.18382350 entropy T*S EENTRO = -0.01928611 eigenvalues EBANDS = -2699.76983938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.61010702 eV energy without entropy = -447.59082091 energy(sigma->0) = -447.60367831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6437839E+01 (-0.2818578E+02) number of electron 325.9999988 magnetization augmentation part 9.4208049 magnetization Broyden mixing: rms(total) = 0.20681E+01 rms(broyden)= 0.20659E+01 rms(prec ) = 0.21875E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7700 1.1469 0.3930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37286.75350324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96476759 PAW double counting = 23739.15300605 -23069.14930260 entropy T*S EENTRO = -0.02718545 eigenvalues EBANDS = -2676.12508723 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.04794606 eV energy without entropy = -454.02076061 energy(sigma->0) = -454.03888424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.5834165E+01 (-0.8930151E+00) number of electron 325.9999986 magnetization augmentation part 9.5236953 magnetization Broyden mixing: rms(total) = 0.13038E+01 rms(broyden)= 0.13036E+01 rms(prec ) = 0.14163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 0.4450 0.9518 2.0648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37330.16849138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.24646542 PAW double counting = 28966.76814356 -28297.24751768 entropy T*S EENTRO = 0.02110170 eigenvalues EBANDS = -2630.72284113 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.21378069 eV energy without entropy = -448.23488239 energy(sigma->0) = -448.22081459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.2098554E+01 (-0.2522504E+01) number of electron 325.9999944 magnetization augmentation part 9.0114328 magnetization Broyden mixing: rms(total) = 0.93366E+00 rms(broyden)= 0.93001E+00 rms(prec ) = 0.10105E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9379 2.0603 0.9848 0.4279 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37359.97675533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39217569 PAW double counting = 34779.89393642 -34111.49068456 entropy T*S EENTRO = 0.01501916 eigenvalues EBANDS = -2603.83827697 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11522679 eV energy without entropy = -446.13024595 energy(sigma->0) = -446.12023317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.9121225E+00 (-0.3983276E+00) number of electron 325.9999928 magnetization augmentation part 8.9360866 magnetization Broyden mixing: rms(total) = 0.98848E+00 rms(broyden)= 0.98720E+00 rms(prec ) = 0.10436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8259 2.0167 0.9787 0.4339 0.3500 0.3500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37361.23442348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55633278 PAW double counting = 34982.78686898 -34314.27324265 entropy T*S EENTRO = 0.02276303 eigenvalues EBANDS = -2601.95076175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.20310429 eV energy without entropy = -445.22586731 energy(sigma->0) = -445.21069196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.5330888E+00 (-0.4721805E-01) number of electron 325.9999940 magnetization augmentation part 9.0128126 magnetization Broyden mixing: rms(total) = 0.73769E+00 rms(broyden)= 0.73738E+00 rms(prec ) = 0.79979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8874 1.8090 0.8951 0.8951 0.9397 0.4549 0.3307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37360.67934632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35395387 PAW double counting = 34716.87952099 -34048.11985749 entropy T*S EENTRO = 0.02079030 eigenvalues EBANDS = -2602.01443568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67001552 eV energy without entropy = -444.69080582 energy(sigma->0) = -444.67694562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) :-0.8023676E-01 (-0.9610676E+00) number of electron 325.9999973 magnetization augmentation part 9.4769418 magnetization Broyden mixing: rms(total) = 0.71756E+00 rms(broyden)= 0.71191E+00 rms(prec ) = 0.82688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9014 2.1358 0.9341 0.9341 0.7761 0.7761 0.4398 0.3135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37359.91648060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.77330346 PAW double counting = 33767.60942854 -33098.27596567 entropy T*S EENTRO = -0.02084958 eigenvalues EBANDS = -2602.80904725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.75025228 eV energy without entropy = -444.72940270 energy(sigma->0) = -444.74330242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.6753879E+00 (-0.8228172E-01) number of electron 325.9999937 magnetization augmentation part 9.0558486 magnetization Broyden mixing: rms(total) = 0.51934E+00 rms(broyden)= 0.51330E+00 rms(prec ) = 0.55144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 2.2341 1.1010 1.1010 0.7415 0.6179 0.6179 0.4219 0.3098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37362.67287287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96705634 PAW double counting = 34642.38048395 -33973.16877837 entropy T*S EENTRO = 0.00141420 eigenvalues EBANDS = -2600.47152646 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07486441 eV energy without entropy = -444.07627861 energy(sigma->0) = -444.07533581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.1781837E+00 (-0.1381328E+00) number of electron 325.9999955 magnetization augmentation part 9.2507982 magnetization Broyden mixing: rms(total) = 0.16162E+00 rms(broyden)= 0.15882E+00 rms(prec ) = 0.19284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 2.2688 2.2688 0.7387 0.7387 0.8979 0.6957 0.6957 0.4110 0.3051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37362.54947673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09573272 PAW double counting = 34501.66641908 -33832.26008860 entropy T*S EENTRO = -0.04231098 eigenvalues EBANDS = -2600.69631506 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.89668076 eV energy without entropy = -443.85436978 energy(sigma->0) = -443.88257710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1021333E+00 (-0.4994955E-01) number of electron 325.9999957 magnetization augmentation part 9.2194889 magnetization Broyden mixing: rms(total) = 0.54244E+00 rms(broyden)= 0.53891E+00 rms(prec ) = 0.56773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 2.3519 2.3519 0.7597 0.7597 0.8341 0.8341 0.6288 0.4103 0.3045 0.0944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37354.73077898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09056315 PAW double counting = 34274.30408342 -33604.74731768 entropy T*S EENTRO = -0.08639663 eigenvalues EBANDS = -2608.71832610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.99881401 eV energy without entropy = -443.91241738 energy(sigma->0) = -443.97001514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1213605E+00 (-0.1322524E-01) number of electron 325.9999957 magnetization augmentation part 9.2740880 magnetization Broyden mixing: rms(total) = 0.39305E+00 rms(broyden)= 0.39281E+00 rms(prec ) = 0.42431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 2.3111 2.3111 0.7876 0.7876 0.8570 0.8570 0.6314 0.4060 0.3013 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37353.57285945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06744577 PAW double counting = 34266.73911260 -33597.16203216 entropy T*S EENTRO = -0.07901779 eigenvalues EBANDS = -2609.75946126 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87745348 eV energy without entropy = -443.79843569 energy(sigma->0) = -443.85111422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.2773078E-01 (-0.2783321E-01) number of electron 325.9999947 magnetization augmentation part 9.1738892 magnetization Broyden mixing: rms(total) = 0.16740E+00 rms(broyden)= 0.16499E+00 rms(prec ) = 0.17471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8927 2.0815 1.6914 1.6914 0.8202 0.8202 0.9385 0.6954 0.5329 0.5329 0.4223 0.3077 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37353.16749922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13515812 PAW double counting = 34381.48684973 -33711.95346262 entropy T*S EENTRO = -0.06394170 eigenvalues EBANDS = -2610.17618581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.84972270 eV energy without entropy = -443.78578100 energy(sigma->0) = -443.82840880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4076755E-01 (-0.1063689E-01) number of electron 325.9999954 magnetization augmentation part 9.2542388 magnetization Broyden mixing: rms(total) = 0.14163E+00 rms(broyden)= 0.14045E+00 rms(prec ) = 0.16037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 2.4772 1.9540 1.9540 0.8265 0.8265 0.8929 0.8929 0.6564 0.4927 0.4927 0.4354 0.3079 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37355.46546928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16348868 PAW double counting = 34495.31041463 -33825.82877817 entropy T*S EENTRO = -0.04463866 eigenvalues EBANDS = -2607.91486627 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.89049025 eV energy without entropy = -443.84585159 energy(sigma->0) = -443.87561070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1070853E-01 (-0.1613227E-02) number of electron 325.9999952 magnetization augmentation part 9.2228162 magnetization Broyden mixing: rms(total) = 0.87240E-01 rms(broyden)= 0.87147E-01 rms(prec ) = 0.97906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 2.4828 2.0208 2.0208 0.8185 0.8185 1.0641 0.8931 0.7874 0.7874 0.4898 0.4898 0.4296 0.3080 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37355.05362591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25069350 PAW double counting = 34555.82041137 -33886.34842280 entropy T*S EENTRO = -0.04707366 eigenvalues EBANDS = -2608.41254009 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.90119879 eV energy without entropy = -443.85412513 energy(sigma->0) = -443.88550757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.1682825E-02 (-0.3020272E-02) number of electron 325.9999948 magnetization augmentation part 9.1746348 magnetization Broyden mixing: rms(total) = 0.39113E-01 rms(broyden)= 0.38102E-01 rms(prec ) = 0.43628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0274 2.4694 2.2792 2.2792 1.2533 1.2533 0.8112 0.8112 0.8058 0.8058 0.7486 0.4889 0.4889 0.4296 0.3079 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37353.21745549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25319007 PAW double counting = 34561.06253228 -33891.59338954 entropy T*S EENTRO = -0.03788240 eigenvalues EBANDS = -2610.25923534 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.90288161 eV energy without entropy = -443.86499921 energy(sigma->0) = -443.89025414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.6524261E-02 (-0.4993286E-03) number of electron 325.9999948 magnetization augmentation part 9.1787028 magnetization Broyden mixing: rms(total) = 0.41449E-01 rms(broyden)= 0.41278E-01 rms(prec ) = 0.45942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 2.6772 2.2974 2.2974 1.1578 1.1578 0.8082 0.8082 0.9104 0.9104 0.7418 0.7418 0.4924 0.4924 0.4299 0.3079 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37352.29317470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24040966 PAW double counting = 34555.26534084 -33885.79549811 entropy T*S EENTRO = -0.03367639 eigenvalues EBANDS = -2611.18216599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.90940587 eV energy without entropy = -443.87572948 energy(sigma->0) = -443.89818041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.6972923E-03 (-0.5976262E-04) number of electron 325.9999948 magnetization augmentation part 9.1837276 magnetization Broyden mixing: rms(total) = 0.31219E-01 rms(broyden)= 0.31217E-01 rms(prec ) = 0.34626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0821 2.8770 2.4374 2.4374 1.3478 1.3478 1.0633 1.0633 0.8162 0.8162 0.7896 0.7896 0.7138 0.4901 0.4901 0.4297 0.3079 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37352.16295605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24748593 PAW double counting = 34552.45419419 -33882.98430004 entropy T*S EENTRO = -0.03511351 eigenvalues EBANDS = -2611.31877250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91010316 eV energy without entropy = -443.87498965 energy(sigma->0) = -443.89839866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2024287E-02 (-0.3098079E-03) number of electron 325.9999949 magnetization augmentation part 9.1971725 magnetization Broyden mixing: rms(total) = 0.11473E-01 rms(broyden)= 0.11212E-01 rms(prec ) = 0.12747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1021 3.5304 2.5811 1.8872 1.8872 1.3550 1.0801 1.0801 0.8174 0.8174 0.8134 0.8134 0.7629 0.4901 0.4901 0.4298 0.3079 0.5166 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37351.65797830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24574164 PAW double counting = 34541.48537029 -33872.01312474 entropy T*S EENTRO = -0.03874694 eigenvalues EBANDS = -2611.82274821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91212745 eV energy without entropy = -443.87338051 energy(sigma->0) = -443.89921180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1386189E-02 (-0.3911510E-04) number of electron 325.9999949 magnetization augmentation part 9.1984481 magnetization Broyden mixing: rms(total) = 0.10741E-01 rms(broyden)= 0.10718E-01 rms(prec ) = 0.12069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 3.8812 2.5300 1.9977 1.8107 1.8107 1.0362 1.0362 0.8201 0.8201 0.9034 0.9034 0.7365 0.7365 0.6781 0.4903 0.4903 0.4297 0.3079 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37351.12798227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23575742 PAW double counting = 34532.13177298 -33862.65697893 entropy T*S EENTRO = -0.03944826 eigenvalues EBANDS = -2612.34599339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91351364 eV energy without entropy = -443.87406539 energy(sigma->0) = -443.90036422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.7896151E-03 (-0.6943161E-04) number of electron 325.9999949 magnetization augmentation part 9.1924870 magnetization Broyden mixing: rms(total) = 0.10875E-01 rms(broyden)= 0.10815E-01 rms(prec ) = 0.11748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1819 4.4771 2.5333 2.5333 1.7564 1.7564 1.0669 1.0669 0.8203 0.8203 0.9792 0.9001 0.9001 0.7244 0.7244 0.6821 0.4902 0.4902 0.4298 0.3079 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37350.81245371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23670469 PAW double counting = 34536.67029467 -33867.19854163 entropy T*S EENTRO = -0.03766434 eigenvalues EBANDS = -2612.66200175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91430326 eV energy without entropy = -443.87663891 energy(sigma->0) = -443.90174848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3922903E-03 (-0.2186795E-04) number of electron 325.9999949 magnetization augmentation part 9.1954284 magnetization Broyden mixing: rms(total) = 0.31472E-02 rms(broyden)= 0.30619E-02 rms(prec ) = 0.33707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 4.5866 2.5640 2.3602 1.8699 1.8699 1.5611 1.0267 1.0267 0.8224 0.8224 0.9312 0.9312 0.4902 0.4902 0.4298 0.3079 0.7435 0.7435 0.6883 0.6733 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37350.76191502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23839500 PAW double counting = 34540.45544463 -33870.98465811 entropy T*S EENTRO = -0.03947267 eigenvalues EBANDS = -2612.71184819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91469555 eV energy without entropy = -443.87522287 energy(sigma->0) = -443.90153799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.3464622E-03 (-0.6671179E-05) number of electron 325.9999949 magnetization augmentation part 9.1962414 magnetization Broyden mixing: rms(total) = 0.44988E-02 rms(broyden)= 0.44552E-02 rms(prec ) = 0.50787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 5.8219 3.0982 2.4673 2.1008 2.1008 1.3189 1.3189 1.0312 1.0312 0.8213 0.8213 0.9158 0.9158 0.4902 0.4902 0.7669 0.7669 0.6809 0.6809 0.4298 0.3079 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37350.61990824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23521063 PAW double counting = 34539.48162134 -33870.00928792 entropy T*S EENTRO = -0.04046300 eigenvalues EBANDS = -2612.85157364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91504201 eV energy without entropy = -443.87457901 energy(sigma->0) = -443.90155434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2200535E-03 (-0.3631055E-05) number of electron 325.9999949 magnetization augmentation part 9.1954967 magnetization Broyden mixing: rms(total) = 0.23368E-02 rms(broyden)= 0.23319E-02 rms(prec ) = 0.26611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 6.2908 3.0331 2.2175 2.2175 2.2426 1.4318 1.4318 1.0233 1.0233 0.8216 0.8216 0.9402 0.8791 0.8791 0.4902 0.4902 0.3079 0.4298 0.7298 0.7298 0.6765 0.6765 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37350.51288523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23544817 PAW double counting = 34541.30499819 -33871.83291168 entropy T*S EENTRO = -0.03984768 eigenvalues EBANDS = -2612.95942264 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91526206 eV energy without entropy = -443.87541438 energy(sigma->0) = -443.90197950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.5620738E-04 (-0.9098904E-06) number of electron 325.9999949 magnetization augmentation part 9.1959048 magnetization Broyden mixing: rms(total) = 0.36203E-02 rms(broyden)= 0.36160E-02 rms(prec ) = 0.40939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 6.8172 2.7885 2.4184 2.4184 1.9660 1.9660 1.0596 1.0596 1.1125 1.1125 1.1635 0.8214 0.8214 0.3079 0.4902 0.4902 0.4298 0.8262 0.8262 0.7298 0.7298 0.7006 0.7006 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37350.45349446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23474047 PAW double counting = 34539.92659852 -33870.45378181 entropy T*S EENTRO = -0.04026021 eigenvalues EBANDS = -2613.01847959 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91531827 eV energy without entropy = -443.87505806 energy(sigma->0) = -443.90189820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2396619E-04 (-0.7216569E-06) number of electron 325.9999949 magnetization augmentation part 9.1951642 magnetization Broyden mixing: rms(total) = 0.21986E-02 rms(broyden)= 0.21956E-02 rms(prec ) = 0.24511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 7.0729 3.0788 2.3218 2.3218 2.2012 2.2012 1.4122 1.4122 1.0373 1.0373 0.8213 0.8213 1.0054 1.0054 0.3079 0.4902 0.4902 0.4298 0.8505 0.7634 0.7634 0.7435 0.7435 0.6813 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37350.40218662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23486267 PAW double counting = 34539.17976678 -33869.70679067 entropy T*S EENTRO = -0.04029519 eigenvalues EBANDS = -2613.07005802 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91534224 eV energy without entropy = -443.87504705 energy(sigma->0) = -443.90191051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.2784639E-04 (-0.2421980E-05) number of electron 325.9999949 magnetization augmentation part 9.1938324 magnetization Broyden mixing: rms(total) = 0.15726E-02 rms(broyden)= 0.15502E-02 rms(prec ) = 0.17382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 7.2626 2.8639 2.5664 2.5664 2.0284 2.0284 1.4358 1.4358 1.0516 1.0516 0.8212 0.8212 1.0322 1.0322 0.3079 0.4902 0.4902 0.4298 0.8149 0.8149 0.8847 0.7510 0.7510 0.6809 0.6809 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37350.35216914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23496226 PAW double counting = 34539.34962416 -33869.87708302 entropy T*S EENTRO = -0.03991721 eigenvalues EBANDS = -2613.12014594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91537008 eV energy without entropy = -443.87545287 energy(sigma->0) = -443.90206434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6012600E-05 (-0.2312600E-06) number of electron 325.9999949 magnetization augmentation part 9.1938324 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22678.00748460 -Hartree energ DENC = -37350.34477506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23495741 PAW double counting = 34539.52318763 -33870.05065166 entropy T*S EENTRO = -0.03993103 eigenvalues EBANDS = -2613.12752219 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91537609 eV energy without entropy = -443.87544507 energy(sigma->0) = -443.90206575 -------------------------------------------------------------------------------------------------------- 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 -89.9304 2 -89.9537 3 -89.9276 4 -89.9227 5 -90.0543 6 -90.0642 7 -89.7870 8 -90.2594 9 -89.7783 10 -90.2545 11 -90.5806 12 -89.8879 13 -89.9255 14 -89.8979 15 -89.9772 16 -90.0664 17 -90.0297 18 -89.9053 19 -90.2525 20 -89.9179 21 -90.2631 22 -89.9227 23 -89.9625 24 -89.9252 25 -89.9227 26 -90.1231 27 -90.0663 28 -89.7599 29 -90.2649 30 -89.7795 31 -90.2505 32 -89.8937 33 -89.9213 34 -89.8973 35 -89.9722 36 -90.0005 37 -90.1444 38 -89.9276 39 -90.2503 40 -89.9437 41 -90.2624 42 -90.4999 43 -76.5210 44 -76.8387 45 -77.0310 46 -77.0338 47 -76.7965 48 -76.6266 49 -77.0325 50 -77.0321 51 -76.5055 52 -76.8196 53 -77.0244 54 -77.0296 55 -76.8229 56 -76.7123 57 -77.0343 58 -77.0291 59 -40.0185 60 -40.3323 61 -40.3668 62 -40.0183 63 -40.5241 64 -40.3652 65 -40.3340 66 -40.2933 67 -39.9947 68 -40.3393 69 -40.3647 70 -39.9719 71 -40.3657 72 -40.3322 73 -39.5462 74 -68.5233 75 -80.6729 76 -80.3967 77 -80.4233 78 -80.7403 79 -77.8935 80 -77.7683 E-fermi : -0.9802 XC(G=0): -5.5443 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9605 2.00000 2 -24.9258 2.00000 3 -24.4006 2.00000 4 -24.3818 2.00000 5 -22.8635 2.00000 6 -21.7715 2.00000 7 -21.7286 2.00000 8 -21.6369 2.00000 9 -21.2421 2.00000 10 -21.2407 2.00000 11 -21.2359 2.00000 12 -21.2336 2.00000 13 -21.0591 2.00000 14 -21.0384 2.00000 15 -21.0079 2.00000 16 -20.8012 2.00000 17 -20.8007 2.00000 18 -20.7391 2.00000 19 -20.7356 2.00000 20 -20.4997 2.00000 21 -20.4610 2.00000 22 -20.4390 2.00000 23 -15.3241 2.00000 24 -12.4229 2.00000 25 -11.7459 2.00000 26 -11.4270 2.00000 27 -11.3468 2.00000 28 -11.0045 2.00000 29 -10.9817 2.00000 30 -10.7961 2.00000 31 -10.6651 2.00000 32 -10.4841 2.00000 33 -10.4644 2.00000 34 -10.3589 2.00000 35 -10.3552 2.00000 36 -10.2372 2.00000 37 -10.2170 2.00000 38 -10.1304 2.00000 39 -10.1201 2.00000 40 -10.0894 2.00000 41 -9.7545 2.00000 42 -9.7081 2.00000 43 -9.7023 2.00000 44 -9.6599 2.00000 45 -9.5503 2.00000 46 -9.3770 2.00000 47 -9.3233 2.00000 48 -9.2234 2.00000 49 -9.1230 2.00000 50 -8.9155 2.00000 51 -8.8924 2.00000 52 -8.7552 2.00000 53 -8.7171 2.00000 54 -8.5223 2.00000 55 -8.3643 2.00000 56 -8.1587 2.00000 57 -8.0285 2.00000 58 -7.9679 2.00000 59 -7.8538 2.00000 60 -7.8420 2.00000 61 -7.7397 2.00000 62 -7.6985 2.00000 63 -7.6161 2.00000 64 -7.4991 2.00000 65 -7.1924 2.00000 66 -7.0907 2.00000 67 -7.0486 2.00000 68 -6.9835 2.00000 69 -6.9309 2.00000 70 -6.9266 2.00000 71 -6.8760 2.00000 72 -6.8322 2.00000 73 -6.8150 2.00000 74 -6.7220 2.00000 75 -6.6092 2.00000 76 -6.5646 2.00000 77 -6.4672 2.00000 78 -6.3551 2.00000 79 -6.3114 2.00000 80 -6.2883 2.00000 81 -6.0039 2.00000 82 -5.8952 2.00000 83 -5.7964 2.00000 84 -5.7746 2.00000 85 -5.7430 2.00000 86 -5.7181 2.00000 87 -5.6435 2.00000 88 -5.5938 2.00000 89 -5.5339 2.00000 90 -5.4867 2.00000 91 -5.3483 2.00000 92 -5.3151 2.00000 93 -5.1675 2.00000 94 -5.1528 2.00000 95 -5.0932 2.00000 96 -5.0557 2.00000 97 -5.0549 2.00000 98 -5.0010 2.00000 99 -4.9182 2.00000 100 -4.8656 2.00000 101 -4.8320 2.00000 102 -4.7903 2.00000 103 -4.7606 2.00000 104 -4.7469 2.00000 105 -4.6965 2.00000 106 -4.6923 2.00000 107 -4.6614 2.00000 108 -4.5909 2.00000 109 -4.5660 2.00000 110 -4.5231 2.00000 111 -4.5175 2.00000 112 -4.4757 2.00000 113 -4.4578 2.00000 114 -4.4344 2.00000 115 -4.4062 2.00000 116 -4.2807 2.00000 117 -4.2087 2.00000 118 -4.1731 2.00000 119 -4.1683 2.00000 120 -4.1335 2.00000 121 -4.0938 2.00000 122 -4.0296 2.00000 123 -3.8112 2.00000 124 -3.8048 2.00000 125 -3.7753 2.00000 126 -3.7573 2.00000 127 -3.6628 2.00000 128 -3.5964 2.00000 129 -3.5768 2.00000 130 -3.5419 2.00000 131 -3.5196 2.00000 132 -3.4997 2.00000 133 -3.2689 2.00000 134 -3.2361 2.00000 135 -3.1997 2.00000 136 -2.7200 2.00000 137 -2.6860 2.00000 138 -2.6180 2.00000 139 -2.5202 2.00000 140 -2.3969 2.00000 141 -2.3955 2.00000 142 -2.3836 2.00000 143 -2.3545 2.00000 144 -2.3170 2.00000 145 -2.3079 2.00000 146 -2.3064 2.00000 147 -2.2954 2.00000 148 -2.2429 2.00000 149 -2.2160 2.00000 150 -2.1711 2.00000 151 -2.1118 2.00000 152 -2.0287 2.00000 153 -2.0175 2.00000 154 -1.9991 2.00000 155 -1.8655 2.00000 156 -1.8238 2.00000 157 -1.7113 2.00000 158 -1.5154 2.00102 159 -1.5025 2.00139 160 -1.2854 2.05295 161 -1.1338 1.96287 162 -1.0469 1.53164 163 -0.9441 0.69994 164 -0.7171 -0.06868 165 0.2455 -0.00000 166 0.5539 -0.00000 167 0.5650 -0.00000 168 0.6364 -0.00000 169 0.6431 -0.00000 170 0.6501 -0.00000 171 0.8159 -0.00000 172 0.8415 -0.00000 173 0.8813 -0.00000 174 0.9265 -0.00000 175 0.9930 -0.00000 176 1.1347 -0.00000 177 1.1542 -0.00000 178 1.3009 -0.00000 179 1.4770 -0.00000 180 1.5062 -0.00000 181 1.6199 -0.00000 182 1.6248 -0.00000 183 1.9956 -0.00000 184 2.0053 -0.00000 185 2.0778 -0.00000 186 2.1500 -0.00000 187 2.1727 -0.00000 188 2.2076 -0.00000 189 2.3275 -0.00000 190 2.3823 -0.00000 191 2.3947 -0.00000 192 2.4283 -0.00000 193 2.4515 -0.00000 194 2.4884 -0.00000 195 2.4936 -0.00000 196 2.7378 -0.00000 197 2.7406 -0.00000 198 2.8041 -0.00000 199 2.9024 -0.00000 200 3.0770 -0.00000 201 3.1049 -0.00000 202 3.1165 -0.00000 203 3.1268 -0.00000 204 3.1399 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.9560 2.00000 2 -24.9290 2.00000 3 -24.4003 2.00000 4 -24.3810 2.00000 5 -22.8627 2.00000 6 -21.6142 2.00000 7 -21.6129 2.00000 8 -21.5815 2.00000 9 -21.5799 2.00000 10 -21.4643 2.00000 11 -21.4623 2.00000 12 -21.0059 2.00000 13 -20.9214 2.00000 14 -20.9204 2.00000 15 -20.8805 2.00000 16 -20.8786 2.00000 17 -20.8060 2.00000 18 -20.7354 2.00000 19 -20.6566 2.00000 20 -20.6348 2.00000 21 -20.4622 2.00000 22 -20.4472 2.00000 23 -15.3233 2.00000 24 -11.8989 2.00000 25 -11.8852 2.00000 26 -11.2786 2.00000 27 -11.2476 2.00000 28 -11.0427 2.00000 29 -10.9998 2.00000 30 -10.8884 2.00000 31 -10.8759 2.00000 32 -10.7899 2.00000 33 -10.6778 2.00000 34 -10.5968 2.00000 35 -10.5671 2.00000 36 -10.3900 2.00000 37 -10.3623 2.00000 38 -10.3475 2.00000 39 -10.2957 2.00000 40 -9.7696 2.00000 41 -9.7521 2.00000 42 -9.7206 2.00000 43 -9.6286 2.00000 44 -9.6175 2.00000 45 -9.4641 2.00000 46 -9.4560 2.00000 47 -9.4466 2.00000 48 -9.3834 2.00000 49 -9.3565 2.00000 50 -8.7285 2.00000 51 -8.7198 2.00000 52 -8.6742 2.00000 53 -8.5175 2.00000 54 -8.5098 2.00000 55 -8.4278 2.00000 56 -8.3149 2.00000 57 -8.1037 2.00000 58 -7.8869 2.00000 59 -7.7858 2.00000 60 -7.6092 2.00000 61 -7.5990 2.00000 62 -7.5286 2.00000 63 -7.5069 2.00000 64 -7.3728 2.00000 65 -7.2613 2.00000 66 -6.9818 2.00000 67 -6.9214 2.00000 68 -6.8676 2.00000 69 -6.7817 2.00000 70 -6.7252 2.00000 71 -6.7236 2.00000 72 -6.6016 2.00000 73 -6.5685 2.00000 74 -6.4230 2.00000 75 -6.3347 2.00000 76 -6.1321 2.00000 77 -6.0826 2.00000 78 -6.0255 2.00000 79 -5.9745 2.00000 80 -5.9438 2.00000 81 -5.8932 2.00000 82 -5.8542 2.00000 83 -5.7264 2.00000 84 -5.6355 2.00000 85 -5.5846 2.00000 86 -5.5478 2.00000 87 -5.5288 2.00000 88 -5.4740 2.00000 89 -5.4489 2.00000 90 -5.4324 2.00000 91 -5.4062 2.00000 92 -5.3870 2.00000 93 -5.3151 2.00000 94 -5.2562 2.00000 95 -5.2196 2.00000 96 -5.1526 2.00000 97 -5.0562 2.00000 98 -5.0451 2.00000 99 -5.0016 2.00000 100 -4.9910 2.00000 101 -4.9518 2.00000 102 -4.9321 2.00000 103 -4.9163 2.00000 104 -4.7948 2.00000 105 -4.7433 2.00000 106 -4.7300 2.00000 107 -4.6911 2.00000 108 -4.6688 2.00000 109 -4.5937 2.00000 110 -4.5607 2.00000 111 -4.5584 2.00000 112 -4.4950 2.00000 113 -4.4612 2.00000 114 -4.3879 2.00000 115 -4.3714 2.00000 116 -4.3291 2.00000 117 -4.3077 2.00000 118 -4.2577 2.00000 119 -4.2360 2.00000 120 -4.1232 2.00000 121 -4.1113 2.00000 122 -4.0301 2.00000 123 -3.9915 2.00000 124 -3.9606 2.00000 125 -3.9136 2.00000 126 -3.8903 2.00000 127 -3.8735 2.00000 128 -3.7451 2.00000 129 -3.7029 2.00000 130 -3.5196 2.00000 131 -3.4935 2.00000 132 -3.4247 2.00000 133 -3.3930 2.00000 134 -3.3370 2.00000 135 -3.3168 2.00000 136 -3.2174 2.00000 137 -3.1635 2.00000 138 -3.1398 2.00000 139 -3.1298 2.00000 140 -3.0881 2.00000 141 -2.9604 2.00000 142 -2.9312 2.00000 143 -2.7561 2.00000 144 -2.6883 2.00000 145 -2.3997 2.00000 146 -2.3960 2.00000 147 -2.3189 2.00000 148 -2.2903 2.00000 149 -2.2808 2.00000 150 -2.2456 2.00000 151 -2.2094 2.00000 152 -2.1367 2.00000 153 -2.1107 2.00000 154 -2.1048 2.00000 155 -2.0727 2.00000 156 -1.9943 2.00000 157 -1.9794 2.00000 158 -1.9127 2.00000 159 -1.8929 2.00000 160 -1.7677 2.00000 161 -1.7472 2.00000 162 -1.5007 2.00145 163 -1.1299 1.95152 164 -0.9520 0.76419 165 0.3082 -0.00000 166 0.3110 -0.00000 167 0.7709 -0.00000 168 0.7783 -0.00000 169 1.4700 -0.00000 170 1.4922 -0.00000 171 1.5462 -0.00000 172 1.5584 -0.00000 173 1.5672 -0.00000 174 1.5851 -0.00000 175 1.7220 -0.00000 176 1.7304 -0.00000 177 1.9155 -0.00000 178 1.9305 -0.00000 179 2.1182 -0.00000 180 2.1391 -0.00000 181 2.1977 -0.00000 182 2.2085 -0.00000 183 2.2912 -0.00000 184 2.3031 -0.00000 185 2.3119 -0.00000 186 2.3303 -0.00000 187 2.3462 -0.00000 188 2.3522 -0.00000 189 2.5325 -0.00000 190 2.5420 -0.00000 191 2.5655 -0.00000 192 2.5731 -0.00000 193 2.7426 -0.00000 194 2.7659 -0.00000 195 3.2568 -0.00000 196 3.2676 -0.00000 197 3.3549 -0.00000 198 3.3664 -0.00000 199 3.4181 -0.00000 200 3.4325 -0.00000 201 3.4567 -0.00000 202 3.4612 -0.00000 203 3.5551 -0.00000 204 3.5794 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.9600 2.00000 2 -24.9252 2.00000 3 -24.4002 2.00000 4 -24.3816 2.00000 5 -22.8630 2.00000 6 -21.7540 2.00000 7 -21.7469 2.00000 8 -21.6365 2.00000 9 -21.2418 2.00000 10 -21.2404 2.00000 11 -21.2360 2.00000 12 -21.2337 2.00000 13 -21.0590 2.00000 14 -21.0384 2.00000 15 -21.0090 2.00000 16 -20.8015 2.00000 17 -20.7801 2.00000 18 -20.7585 2.00000 19 -20.7337 2.00000 20 -20.4916 2.00000 21 -20.4618 2.00000 22 -20.4449 2.00000 23 -15.3240 2.00000 24 -12.1738 2.00000 25 -12.1429 2.00000 26 -11.5355 2.00000 27 -11.4947 2.00000 28 -10.8930 2.00000 29 -10.8209 2.00000 30 -10.4695 2.00000 31 -10.4157 2.00000 32 -10.4042 2.00000 33 -10.3901 2.00000 34 -10.3137 2.00000 35 -10.2271 2.00000 36 -10.2226 2.00000 37 -10.1991 2.00000 38 -10.1782 2.00000 39 -10.1584 2.00000 40 -10.1300 2.00000 41 -10.0990 2.00000 42 -9.7732 2.00000 43 -9.7340 2.00000 44 -9.7151 2.00000 45 -9.6909 2.00000 46 -9.4200 2.00000 47 -9.3762 2.00000 48 -9.3497 2.00000 49 -9.2238 2.00000 50 -8.8732 2.00000 51 -8.8478 2.00000 52 -8.8302 2.00000 53 -8.7849 2.00000 54 -8.3503 2.00000 55 -8.3311 2.00000 56 -8.3245 2.00000 57 -8.2979 2.00000 58 -7.9718 2.00000 59 -7.8966 2.00000 60 -7.7744 2.00000 61 -7.7538 2.00000 62 -7.5566 2.00000 63 -7.4877 2.00000 64 -7.0790 2.00000 65 -7.0400 2.00000 66 -6.9498 2.00000 67 -6.9225 2.00000 68 -6.9107 2.00000 69 -6.9044 2.00000 70 -6.8915 2.00000 71 -6.8722 2.00000 72 -6.8271 2.00000 73 -6.7900 2.00000 74 -6.6865 2.00000 75 -6.6661 2.00000 76 -6.5905 2.00000 77 -6.5549 2.00000 78 -6.3738 2.00000 79 -6.2966 2.00000 80 -6.2409 2.00000 81 -6.2103 2.00000 82 -6.0138 2.00000 83 -5.8999 2.00000 84 -5.7216 2.00000 85 -5.6494 2.00000 86 -5.5599 2.00000 87 -5.5301 2.00000 88 -5.5209 2.00000 89 -5.4852 2.00000 90 -5.4836 2.00000 91 -5.4746 2.00000 92 -5.4609 2.00000 93 -5.4415 2.00000 94 -5.3831 2.00000 95 -5.2940 2.00000 96 -5.2475 2.00000 97 -5.1763 2.00000 98 -5.0030 2.00000 99 -4.9786 2.00000 100 -4.9179 2.00000 101 -4.8844 2.00000 102 -4.8561 2.00000 103 -4.8519 2.00000 104 -4.8109 2.00000 105 -4.6783 2.00000 106 -4.6499 2.00000 107 -4.6331 2.00000 108 -4.6298 2.00000 109 -4.5948 2.00000 110 -4.5835 2.00000 111 -4.4971 2.00000 112 -4.4819 2.00000 113 -4.4545 2.00000 114 -4.3800 2.00000 115 -4.3386 2.00000 116 -4.3321 2.00000 117 -4.2579 2.00000 118 -4.2427 2.00000 119 -4.1734 2.00000 120 -4.0152 2.00000 121 -3.9901 2.00000 122 -3.7091 2.00000 123 -3.6906 2.00000 124 -3.6651 2.00000 125 -3.6342 2.00000 126 -3.5189 2.00000 127 -3.5032 2.00000 128 -3.4954 2.00000 129 -3.4839 2.00000 130 -3.4638 2.00000 131 -3.4255 2.00000 132 -3.2450 2.00000 133 -3.2150 2.00000 134 -3.2015 2.00000 135 -3.0316 2.00000 136 -3.0059 2.00000 137 -2.8723 2.00000 138 -2.8336 2.00000 139 -2.7611 2.00000 140 -2.7545 2.00000 141 -2.7122 2.00000 142 -2.6936 2.00000 143 -2.3396 2.00000 144 -2.3184 2.00000 145 -2.2983 2.00000 146 -2.2615 2.00000 147 -2.2532 2.00000 148 -2.1883 2.00000 149 -2.1327 2.00000 150 -2.1110 2.00000 151 -2.0634 2.00000 152 -2.0429 2.00000 153 -2.0068 2.00000 154 -1.7266 2.00000 155 -1.7132 2.00000 156 -1.6597 2.00002 157 -1.6386 2.00003 158 -1.5019 2.00140 159 -1.3213 2.03662 160 -1.3137 2.03995 161 -1.1477 1.99804 162 -1.1387 1.97634 163 -1.0726 1.69706 164 -0.9387 0.65714 165 0.2879 -0.00000 166 0.3452 -0.00000 167 0.8877 -0.00000 168 0.9034 -0.00000 169 0.9108 -0.00000 170 0.9165 -0.00000 171 1.0000 -0.00000 172 1.0031 -0.00000 173 1.0180 -0.00000 174 1.0278 -0.00000 175 1.0479 -0.00000 176 1.0549 -0.00000 177 1.1084 -0.00000 178 1.1381 -0.00000 179 1.4386 -0.00000 180 1.4587 -0.00000 181 1.5826 -0.00000 182 1.6371 -0.00000 183 1.6753 -0.00000 184 1.7470 -0.00000 185 1.7785 -0.00000 186 1.8008 -0.00000 187 1.9080 -0.00000 188 1.9346 -0.00000 189 2.0276 -0.00000 190 2.0420 -0.00000 191 2.2938 -0.00000 192 2.4017 -0.00000 193 2.4056 -0.00000 194 2.4244 -0.00000 195 2.4532 -0.00000 196 2.4867 -0.00000 197 2.5450 -0.00000 198 2.5933 -0.00000 199 2.8072 -0.00000 200 2.8990 -0.00000 201 3.0031 -0.00000 202 3.0717 -0.00000 203 3.0809 -0.00000 204 3.0935 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.9563 2.00000 2 -24.9294 2.00000 3 -24.4004 2.00000 4 -24.3810 2.00000 5 -22.8630 2.00000 6 -21.5998 2.00000 7 -21.5993 2.00000 8 -21.5975 2.00000 9 -21.5947 2.00000 10 -21.4645 2.00000 11 -21.4625 2.00000 12 -21.0072 2.00000 13 -20.9087 2.00000 14 -20.9075 2.00000 15 -20.8926 2.00000 16 -20.8897 2.00000 17 -20.8078 2.00000 18 -20.7326 2.00000 19 -20.6542 2.00000 20 -20.6360 2.00000 21 -20.4627 2.00000 22 -20.4481 2.00000 23 -15.3233 2.00000 24 -11.6715 2.00000 25 -11.6542 2.00000 26 -11.6395 2.00000 27 -11.6247 2.00000 28 -11.1209 2.00000 29 -11.0875 2.00000 30 -11.0653 2.00000 31 -11.0487 2.00000 32 -10.6025 2.00000 33 -10.5035 2.00000 34 -10.4833 2.00000 35 -10.4757 2.00000 36 -10.1289 2.00000 37 -9.9338 2.00000 38 -9.9206 2.00000 39 -9.9128 2.00000 40 -9.9114 2.00000 41 -9.9022 2.00000 42 -9.8772 2.00000 43 -9.8657 2.00000 44 -9.5563 2.00000 45 -9.5108 2.00000 46 -9.4911 2.00000 47 -9.4808 2.00000 48 -9.4475 2.00000 49 -9.3737 2.00000 50 -9.2979 2.00000 51 -9.2661 2.00000 52 -8.6341 2.00000 53 -8.3001 2.00000 54 -8.2901 2.00000 55 -8.2801 2.00000 56 -8.2739 2.00000 57 -8.2488 2.00000 58 -8.1955 2.00000 59 -7.9755 2.00000 60 -7.6652 2.00000 61 -7.5350 2.00000 62 -7.1223 2.00000 63 -7.0892 2.00000 64 -7.0550 2.00000 65 -7.0094 2.00000 66 -6.9515 2.00000 67 -6.9029 2.00000 68 -6.8942 2.00000 69 -6.8570 2.00000 70 -6.8188 2.00000 71 -6.7645 2.00000 72 -6.6259 2.00000 73 -6.5726 2.00000 74 -6.5294 2.00000 75 -6.5050 2.00000 76 -6.4825 2.00000 77 -6.3049 2.00000 78 -6.1437 2.00000 79 -6.0751 2.00000 80 -5.9739 2.00000 81 -5.8456 2.00000 82 -5.7718 2.00000 83 -5.6961 2.00000 84 -5.6318 2.00000 85 -5.6254 2.00000 86 -5.5948 2.00000 87 -5.5494 2.00000 88 -5.5148 2.00000 89 -5.4223 2.00000 90 -5.3775 2.00000 91 -5.3584 2.00000 92 -5.2748 2.00000 93 -5.2383 2.00000 94 -5.2359 2.00000 95 -5.1989 2.00000 96 -5.1695 2.00000 97 -5.1464 2.00000 98 -5.1454 2.00000 99 -5.0660 2.00000 100 -5.0522 2.00000 101 -4.9952 2.00000 102 -4.9280 2.00000 103 -4.8421 2.00000 104 -4.7781 2.00000 105 -4.6773 2.00000 106 -4.6392 2.00000 107 -4.6184 2.00000 108 -4.5622 2.00000 109 -4.4250 2.00000 110 -4.3949 2.00000 111 -4.3898 2.00000 112 -4.3888 2.00000 113 -4.3687 2.00000 114 -4.2976 2.00000 115 -4.2193 2.00000 116 -4.1861 2.00000 117 -4.1666 2.00000 118 -4.1233 2.00000 119 -4.1153 2.00000 120 -4.1009 2.00000 121 -4.0766 2.00000 122 -4.0656 2.00000 123 -4.0330 2.00000 124 -4.0005 2.00000 125 -3.9945 2.00000 126 -3.9206 2.00000 127 -3.9084 2.00000 128 -3.8488 2.00000 129 -3.8271 2.00000 130 -3.7007 2.00000 131 -3.6938 2.00000 132 -3.6287 2.00000 133 -3.5888 2.00000 134 -3.4124 2.00000 135 -3.3482 2.00000 136 -3.3150 2.00000 137 -3.2846 2.00000 138 -3.1925 2.00000 139 -3.0099 2.00000 140 -3.0035 2.00000 141 -2.9475 2.00000 142 -2.9386 2.00000 143 -2.6141 2.00000 144 -2.5673 2.00000 145 -2.5376 2.00000 146 -2.4949 2.00000 147 -2.4785 2.00000 148 -2.4717 2.00000 149 -2.4537 2.00000 150 -2.4386 2.00000 151 -2.3017 2.00000 152 -2.1235 2.00000 153 -2.1071 2.00000 154 -2.0019 2.00000 155 -1.9706 2.00000 156 -1.9036 2.00000 157 -1.8790 2.00000 158 -1.8096 2.00000 159 -1.7982 2.00000 160 -1.7507 2.00000 161 -1.7443 2.00000 162 -1.5007 2.00144 163 -1.1298 1.95099 164 -0.9494 0.74268 165 1.0695 -0.00000 166 1.0740 -0.00000 167 1.0888 -0.00000 168 1.0934 -0.00000 169 1.1678 -0.00000 170 1.1717 -0.00000 171 1.1966 -0.00000 172 1.2106 -0.00000 173 1.2617 -0.00000 174 1.2827 -0.00000 175 1.3173 -0.00000 176 1.3294 -0.00000 177 1.6890 -0.00000 178 1.6997 -0.00000 179 1.7138 -0.00000 180 1.7204 -0.00000 181 2.0676 -0.00000 182 2.0728 -0.00000 183 2.0924 -0.00000 184 2.0966 -0.00000 185 2.5969 -0.00000 186 2.6047 -0.00000 187 2.6424 -0.00000 188 2.6573 -0.00000 189 2.7117 -0.00000 190 2.7226 -0.00000 191 2.7817 -0.00000 192 2.8243 -0.00000 193 3.0569 -0.00000 194 3.0723 -0.00000 195 3.0766 -0.00000 196 3.0866 -0.00000 197 3.2429 -0.00000 198 3.2772 -0.00000 199 3.2796 -0.00000 200 3.3028 -0.00000 201 3.6811 -0.00000 202 3.6982 -0.00000 203 3.7204 -0.00000 204 3.7368 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.203 26.797 0.001 0.001 0.000 0.003 0.003 0.000 26.797 37.397 0.002 0.002 0.000 0.004 0.004 0.000 0.001 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000 0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000 0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013 0.003 0.004 8.013 -0.001 -0.000 14.953 -0.001 -0.000 0.003 0.004 -0.001 8.013 -0.000 -0.001 14.953 -0.000 0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.953 total augmentation occupancy for first ion, spin component: 1 5.539 -2.067 -0.001 0.015 -0.004 0.004 -0.003 0.002 -2.067 0.885 -0.017 -0.025 0.003 0.002 0.005 -0.001 -0.001 -0.017 2.990 0.004 0.008 -0.668 0.003 -0.003 0.015 -0.025 0.004 2.899 0.005 0.004 -0.650 -0.001 -0.004 0.003 0.008 0.005 2.861 -0.003 -0.001 -0.635 0.004 0.002 -0.668 0.004 -0.003 0.158 -0.002 0.001 -0.003 0.005 0.003 -0.650 -0.001 -0.002 0.153 0.000 0.002 -0.001 -0.003 -0.001 -0.635 0.001 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 28737.19951-34263.59296 28204.33507 75.96147 -39.95654 -79.07119 Hartree 33138.26357-27956.87595 32169.32873 54.56716 -39.48414 -62.16844 E(xc) -1327.61047 -1329.17475 -1327.18957 -0.02479 0.22681 -0.16779 Local -66128.98915 57966.13207-64611.05776 -138.00228 76.71048 131.94874 n-local 892.56771 908.30154 908.19865 1.88499 -4.31560 3.61193 augment -22.98732 -22.13782 -23.04301 -0.03561 0.90699 1.59190 Kinetic 4560.25823 4537.83686 4513.47212 3.05083 8.23025 2.82223 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.7412513 -14.9543714 -21.3991192 -2.5982272 2.3182363 -1.4326249 in kB -5.1351966 -11.3916000 -16.3009330 -1.9792183 1.7659332 -1.0913123 external PRESSURE = -10.9425765 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.365E+00 0.142E+03 0.258E+01 0.337E+00 -.142E+03 -.308E+01 0.337E-01 0.569E+00 0.501E+00 -.279E-05 -.231E-02 -.252E-03 0.143E+00 0.831E+02 -.215E+01 -.144E+00 -.834E+02 0.185E+01 -.279E-01 0.369E+00 0.299E+00 -.239E-04 -.158E-02 -.171E-03 -.172E+00 0.142E+03 -.227E+01 0.152E+00 -.143E+03 0.280E+01 0.248E-01 0.517E+00 -.521E+00 0.759E-05 -.232E-02 0.182E-03 0.547E+00 0.890E+02 -.837E+00 -.556E+00 -.885E+02 0.774E+00 0.525E-02 -.452E+00 0.813E-01 0.779E-05 -.164E-02 0.230E-03 0.405E+01 -.305E+02 0.562E+02 -.303E+01 0.313E+02 -.575E+02 -.100E+01 -.787E+00 0.136E+01 -.229E-03 0.597E-02 0.215E-02 0.116E+02 -.386E+02 -.331E+02 -.117E+02 0.376E+02 0.347E+02 -.393E-01 0.970E+00 -.174E+01 0.213E-04 0.476E-02 -.529E-03 -.104E+01 0.286E+02 0.641E+00 0.104E+01 -.280E+02 -.140E+01 -.314E-01 -.691E+00 0.820E+00 -.840E-05 0.733E-04 -.999E-04 -.296E+01 0.210E+03 0.519E+02 0.296E+01 -.209E+03 -.533E+02 0.611E-03 -.107E+01 0.147E+01 -.136E-04 -.318E-02 0.139E-03 0.269E+01 0.295E+02 -.642E+00 -.255E+01 -.288E+02 0.137E+01 -.206E+00 -.758E+00 -.806E+00 0.144E-04 -.112E-03 -.342E-03 -.295E+01 0.212E+03 -.506E+02 0.296E+01 -.210E+03 0.520E+02 -.521E-02 -.129E+01 -.144E+01 -.360E-05 -.333E-02 -.384E-03 -.104E+02 -.344E+03 0.170E+02 0.141E+02 0.344E+03 -.157E+02 -.388E+01 -.504E+00 -.129E+01 0.495E-02 0.145E-01 0.162E-02 -.326E+00 0.141E+03 0.282E+01 0.316E+00 -.142E+03 -.318E+01 0.147E-01 0.198E+00 0.363E+00 -.206E-04 -.221E-02 -.168E-03 -.445E+00 0.885E+02 0.948E+00 0.450E+00 -.880E+02 -.843E+00 0.153E-01 -.453E+00 -.116E+00 -.117E-04 -.148E-02 -.321E-03 -.246E+00 0.140E+03 -.374E+01 0.240E+00 -.141E+03 0.398E+01 0.104E-01 0.346E+00 -.217E+00 -.437E-05 -.220E-02 0.245E-03 0.365E+00 0.822E+02 0.263E+01 -.358E+00 -.825E+02 -.222E+01 -.625E-02 0.265E+00 -.385E+00 0.907E-05 -.140E-02 0.259E-03 -.520E+01 -.403E+02 0.359E+02 0.505E+01 0.394E+02 -.374E+02 0.297E+00 0.871E+00 0.159E+01 0.913E-04 0.414E-02 -.250E-04 0.134E+02 -.238E+02 -.459E+02 -.133E+02 0.250E+02 0.479E+02 -.119E+00 -.167E+01 -.162E+01 -.418E-04 0.505E-02 -.170E-02 -.248E-01 0.269E+02 0.152E+01 0.188E+00 -.260E+02 -.196E+01 -.165E+00 -.883E+00 0.399E+00 -.565E-04 0.854E-03 0.419E-03 -.295E+01 0.212E+03 0.509E+02 0.296E+01 -.211E+03 -.524E+02 -.124E-02 -.130E+01 0.144E+01 -.127E-04 -.343E-02 0.354E-03 0.205E+01 0.244E+02 -.256E+01 -.219E+01 -.235E+02 0.295E+01 0.133E+00 -.803E+00 -.437E+00 0.374E-04 0.111E-02 0.592E-04 -.286E+01 0.211E+03 -.521E+02 0.289E+01 -.209E+03 0.537E+02 -.173E-01 -.106E+01 -.158E+01 -.765E-05 -.325E-02 -.839E-04 -.257E-01 0.142E+03 0.261E+01 0.212E-01 -.143E+03 -.313E+01 -.450E-02 0.504E+00 0.509E+00 -.363E-05 -.231E-02 -.252E-03 -.835E-01 0.840E+02 -.251E+01 0.765E-01 -.843E+02 0.218E+01 0.379E-01 0.264E+00 0.323E+00 0.966E-05 -.155E-02 -.160E-03 -.344E+00 0.142E+03 -.236E+01 0.300E+00 -.143E+03 0.290E+01 0.434E-01 0.570E+00 -.510E+00 -.112E-04 -.231E-02 0.184E-03 -.385E+00 0.889E+02 -.910E+00 0.417E+00 -.884E+02 0.840E+00 -.266E-01 -.411E+00 0.824E-01 -.743E-05 -.160E-02 0.216E-03 -.332E+01 -.561E+01 0.531E+02 0.336E+01 0.547E+01 -.551E+02 -.641E-01 0.704E+00 0.230E+01 0.177E-03 0.554E-02 0.193E-02 -.829E+01 -.417E+02 -.381E+02 0.804E+01 0.407E+02 0.397E+02 0.419E+00 0.996E+00 -.159E+01 -.120E-04 0.531E-02 -.527E-03 0.729E+00 0.322E+02 0.391E+00 -.783E+00 -.313E+02 -.128E+01 0.907E-01 -.942E+00 0.950E+00 0.189E-04 0.517E-04 -.106E-03 -.277E+01 0.210E+03 0.516E+02 0.278E+01 -.209E+03 -.531E+02 -.105E-01 -.105E+01 0.155E+01 -.131E-04 -.321E-02 0.147E-03 -.190E+01 0.299E+02 -.177E+01 0.194E+01 -.292E+02 0.252E+01 0.302E-01 -.719E+00 -.802E+00 -.374E-04 -.957E-04 -.324E-03 -.288E+01 0.211E+03 -.507E+02 0.288E+01 -.210E+03 0.522E+02 0.138E-02 -.129E+01 -.141E+01 -.124E-04 -.334E-02 -.385E-03 -.251E+00 0.141E+03 0.328E+01 0.206E+00 -.142E+03 -.355E+01 0.400E-01 0.236E+00 0.258E+00 0.776E-05 -.221E-02 -.170E-03 0.483E+00 0.891E+02 0.125E+01 -.462E+00 -.886E+02 -.113E+01 -.435E-01 -.470E+00 -.131E+00 0.498E-06 -.146E-02 -.295E-03 -.233E+00 0.141E+03 -.331E+01 0.202E+00 -.141E+03 0.360E+01 0.253E-01 0.300E+00 -.295E+00 0.469E-05 -.219E-02 0.246E-03 -.437E+00 0.833E+02 0.257E+01 0.424E+00 -.837E+02 -.218E+01 0.168E-01 0.357E+00 -.411E+00 0.363E-06 -.141E-02 0.229E-03 0.121E+02 -.333E+02 0.345E+02 -.123E+02 0.324E+02 -.361E+02 0.170E+00 0.869E+00 0.159E+01 0.231E-04 0.417E-02 0.696E-04 -.390E+01 -.871E-01 -.480E+02 0.397E+01 0.838E-01 0.504E+02 0.497E-01 -.140E-01 -.246E+01 -.161E-03 0.482E-02 -.159E-02 0.102E+01 0.312E+02 -.267E+00 -.102E+01 -.305E+02 -.211E+00 -.562E-02 -.108E+01 0.556E+00 0.120E-04 0.893E-03 0.434E-03 -.289E+01 0.212E+03 0.509E+02 0.288E+01 -.211E+03 -.523E+02 -.320E-02 -.131E+01 0.145E+01 -.199E-08 -.345E-02 0.368E-03 -.225E+01 0.292E+02 -.178E-01 0.223E+01 -.286E+02 0.366E+00 0.407E-01 -.765E+00 -.345E+00 -.653E-05 0.104E-02 0.151E-04 -.284E+01 0.211E+03 -.521E+02 0.285E+01 -.210E+03 0.536E+02 -.699E-02 -.108E+01 -.153E+01 -.166E-04 -.322E-02 -.561E-04 0.156E+02 -.348E+03 -.256E+02 -.178E+02 0.349E+03 0.237E+02 0.238E+01 0.122E+00 0.168E+01 -.145E-02 0.126E-01 -.623E-02 -.175E+02 -.195E+03 0.126E+02 0.201E+02 0.191E+03 0.658E+01 -.264E+01 0.477E+01 -.196E+02 0.158E-02 0.171E-01 0.308E-02 0.112E+01 -.445E+03 -.309E+01 0.208E+02 0.466E+03 0.933E+01 -.219E+02 -.215E+02 -.624E+01 -.637E-04 0.119E-01 -.151E-03 0.260E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.619E+01 -.859E-04 -.496E-02 0.129E-03 0.262E+02 0.624E+03 -.502E+02 -.501E+02 -.645E+03 0.566E+02 0.239E+02 0.209E+02 -.647E+01 -.722E-04 -.581E-02 -.673E-03 -.300E+01 -.428E+03 0.115E+02 0.261E+02 0.449E+03 -.177E+02 -.230E+02 -.204E+02 0.623E+01 0.164E-03 0.108E-01 0.601E-03 -.275E+02 -.354E+03 -.780E+02 0.628E+02 0.361E+03 0.683E+02 -.351E+02 -.712E+01 0.966E+01 0.338E-03 0.134E-01 -.345E-02 0.263E+02 0.624E+03 0.505E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.637E+01 -.851E-04 -.606E-02 0.357E-03 0.259E+02 0.619E+03 -.503E+02 -.496E+02 -.639E+03 0.562E+02 0.237E+02 0.205E+02 -.588E+01 -.596E-04 -.509E-02 0.158E-03 0.396E+02 -.306E+03 0.442E+02 -.655E+02 0.305E+03 -.211E+02 0.257E+02 0.735E+00 -.231E+02 -.106E-02 0.161E-01 0.248E-02 -.481E+02 -.439E+03 -.216E+02 0.706E+02 0.460E+03 0.276E+02 -.225E+02 -.213E+02 -.591E+01 -.399E-03 0.131E-01 0.289E-03 0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.563E+02 0.237E+02 0.209E+02 0.614E+01 -.989E-04 -.489E-02 0.138E-03 0.263E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.643E+01 -.108E-03 -.586E-02 -.683E-03 -.454E+02 -.447E+03 0.726E+01 0.679E+02 0.467E+03 -.132E+02 -.225E+02 -.203E+02 0.589E+01 -.570E-03 0.105E-01 0.623E-03 -.421E+00 -.205E+03 -.134E+02 -.383E+00 0.201E+03 -.412E+01 0.730E+00 0.420E+01 0.175E+02 -.770E-03 0.156E-01 -.422E-02 0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.636E+01 -.109E-03 -.603E-02 0.364E-03 0.261E+02 0.620E+03 -.504E+02 -.498E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.698E-04 -.508E-02 0.166E-03 0.397E+02 -.853E+02 0.313E+02 -.448E+02 0.862E+02 -.358E+02 0.506E+01 -.907E+00 0.447E+01 -.140E-03 0.182E-02 -.295E-04 -.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.353E+02 -.528E+01 0.846E+00 -.466E+01 -.962E-04 -.767E-03 -.455E-04 -.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.885E+00 0.470E+01 -.597E-04 -.939E-03 -.151E-04 0.422E+02 -.868E+02 -.286E+02 -.474E+02 0.880E+02 0.331E+02 0.516E+01 -.120E+01 -.446E+01 -.116E-03 0.183E-02 0.231E-03 0.518E+02 -.113E+03 -.992E+01 -.585E+02 0.119E+03 0.841E+01 0.651E+01 -.517E+01 0.135E+01 -.237E-03 0.244E-02 -.601E-03 -.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.530E+01 0.882E+00 -.470E+01 -.824E-04 -.948E-03 -.673E-04 -.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.876E+00 0.464E+01 -.719E-04 -.782E-03 0.878E-04 -.325E+02 -.120E+03 0.266E+02 0.379E+02 0.127E+03 -.271E+02 -.525E+01 -.625E+01 0.530E+00 -.164E-03 0.296E-02 0.268E-03 0.380E+02 -.826E+02 0.296E+02 -.432E+02 0.836E+02 -.340E+02 0.520E+01 -.973E+00 0.439E+01 -.228E-04 0.198E-02 0.790E-04 -.412E+02 0.110E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.862E+00 -.466E+01 -.118E-03 -.774E-03 -.680E-04 -.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.883E+00 0.470E+01 -.759E-04 -.942E-03 -.698E-05 0.347E+02 -.863E+02 -.325E+02 -.397E+02 0.873E+02 0.369E+02 0.505E+01 -.107E+01 -.440E+01 -.351E-03 0.187E-02 0.334E-03 -.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.878E+00 -.470E+01 -.907E-04 -.952E-03 -.748E-04 -.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.860E+00 0.465E+01 -.525E-04 -.783E-03 0.643E-04 -.337E+00 -.350E+02 0.751E+01 0.348E+01 0.188E+02 -.124E+02 -.204E+01 0.107E+02 0.317E+01 0.206E-02 0.156E-02 -.274E-02 0.190E+02 -.484E+03 -.248E+02 -.223E+02 0.496E+03 0.278E+02 0.351E+01 -.132E+02 -.362E+01 0.697E-02 0.217E-01 -.949E-02 -.207E+03 -.754E+03 -.734E+02 0.249E+03 0.768E+03 0.662E+02 -.418E+02 -.147E+02 0.732E+01 -.527E-02 0.176E-01 -.915E-02 -.408E+01 -.756E+03 0.337E+03 0.108E+02 0.774E+03 -.381E+03 -.676E+01 -.189E+02 0.442E+02 0.855E-02 0.206E-01 0.996E-02 0.472E+02 -.779E+03 -.327E+03 -.576E+02 0.796E+03 0.369E+03 0.105E+02 -.173E+02 -.429E+02 -.937E-03 0.136E-01 -.838E-02 0.182E+03 -.743E+03 0.442E+02 -.220E+03 0.755E+03 -.364E+02 0.384E+02 -.115E+02 -.796E+01 0.259E-02 0.175E-01 0.103E-02 0.933E+02 -.869E+03 -.129E+03 -.104E+03 0.929E+03 0.145E+03 0.863E+01 -.537E+02 -.136E+02 0.105E-01 -.652E-02 -.157E-01 -.157E+03 -.815E+03 0.209E+03 0.159E+03 0.820E+03 -.212E+03 -.276E+01 -.623E+01 0.312E+01 -.318E-02 0.613E-02 0.532E-02 ----------------------------------------------------------------------------------------------- -.744E+02 0.594E+02 0.237E+02 0.142E-12 -.136E-11 0.114E-12 0.744E+02 -.596E+02 -.237E+02 0.214E-01 0.177E+00 -.344E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50056 7.77576 0.68333 0.005265 0.002147 -0.000765 6.50556 9.75308 4.82085 -0.029411 0.041506 -0.003770 0.75327 7.77522 2.09198 0.005315 -0.007417 0.007817 0.75581 9.70326 3.44491 -0.003145 0.024939 0.019018 6.55721 13.70448 4.73442 0.014357 -0.014587 -0.011146 0.80071 13.61563 3.33636 -0.183973 -0.067346 -0.128762 6.51642 11.62223 0.69183 -0.024435 -0.030020 0.057506 6.47584 5.80658 4.79211 0.003973 0.002341 0.011124 0.76600 11.61229 2.09737 -0.064576 0.004112 -0.081626 0.72730 5.78760 3.40167 0.005740 -0.004611 -0.001663 2.58475 16.67501 5.65279 -0.184565 0.028652 0.027540 6.50405 7.79205 6.11753 0.004795 -0.016175 0.004050 6.50590 9.71114 10.17635 0.020186 0.086742 -0.011159 0.75777 7.80401 7.51798 0.004689 0.016001 0.020229 0.76219 9.78935 8.80102 0.000484 -0.063891 0.021482 6.50942 13.62504 10.27239 0.152580 -0.008860 0.097319 0.78572 13.73448 8.91636 -0.102051 -0.451828 0.281346 6.51392 11.75136 6.10347 -0.002143 0.012935 -0.041508 6.47510 5.78581 10.21684 0.009016 -0.009694 -0.004294 0.76015 11.78977 7.52005 -0.007601 0.006639 -0.042820 0.72887 5.80640 8.83148 0.003736 0.020073 -0.029042 2.66924 7.77613 0.68337 -0.009306 -0.018561 -0.009823 2.66993 9.76695 4.82226 0.030684 -0.027720 -0.006630 4.58455 7.77296 2.09052 -0.001439 0.031194 0.023595 4.58800 9.70220 3.44518 0.005633 0.047144 0.012567 2.71609 13.65421 4.68994 -0.017427 0.570963 0.328920 4.63800 13.62881 3.33961 0.174985 -0.007166 -0.053321 2.68063 11.60470 0.71394 0.036682 -0.039880 0.065661 2.64415 5.80231 4.78980 0.002490 0.021379 0.021433 4.60228 11.61765 2.09950 0.070349 0.003874 -0.058002 4.56056 5.78943 3.40248 -0.002741 -0.012234 -0.003226 2.67153 7.79439 6.11335 -0.004642 -0.006326 -0.013283 2.67683 9.71350 10.18087 -0.022612 0.007939 -0.017123 4.58662 7.79879 7.51684 -0.006377 -0.007128 -0.006155 4.58906 9.77356 8.80293 0.003877 0.007026 -0.021709 2.67659 13.59316 10.31155 -0.072661 -0.036893 0.038678 4.56673 13.67014 8.93070 0.124418 -0.012522 -0.028258 2.67230 11.77035 6.09939 -0.005115 -0.296744 0.078402 2.64465 5.78470 10.21708 -0.005803 -0.003346 0.006752 4.59045 11.76718 7.50546 0.016457 -0.091033 0.003049 4.56003 5.80448 8.83004 -0.006118 0.003812 -0.016294 4.62523 16.70160 8.02418 0.112669 0.640688 -0.255349 2.71197 15.00439 5.65363 -0.038236 0.469419 -0.350305 0.85176 14.93202 2.29527 0.019442 0.022836 -0.001092 2.55956 4.50555 5.86561 0.003546 0.012872 -0.005417 0.64118 4.47947 2.34008 0.001412 0.001834 0.000764 2.77762 14.90425 0.51004 0.044452 0.088364 0.047012 0.98034 15.16388 8.14159 0.108792 0.086099 -0.052502 2.55794 4.48042 0.44561 0.003017 -0.003068 -0.001119 0.64367 4.52028 7.74289 0.004096 0.008577 0.010272 6.54946 15.03662 5.70425 -0.190924 -0.196844 0.048269 4.70765 14.93740 2.29019 -0.016603 -0.023278 0.065007 6.38959 4.51087 5.86840 0.003368 -0.003557 -0.004310 4.47499 4.48283 2.33958 0.001309 -0.011493 0.001549 6.60150 14.93129 0.49039 0.003295 0.027104 -0.058131 4.56940 15.05786 8.05816 -0.074279 0.221190 -0.029058 6.39029 4.48146 0.44483 -0.001336 -0.006395 0.002014 4.47460 4.51591 7.74525 0.005705 0.001183 0.005134 0.08740 15.02989 1.63990 0.000942 -0.013699 0.024695 7.15078 4.42324 6.51922 0.000440 -0.000232 -0.001010 1.40012 4.38725 1.68907 0.000709 -0.001078 0.002033 2.01217 15.04218 1.15151 -0.043064 -0.008251 0.016635 0.21017 15.73667 7.99724 -0.252976 0.379392 -0.147306 7.14903 4.38966 1.09629 0.000439 -0.002043 -0.000276 1.40585 4.42818 7.09357 -0.002473 0.003350 0.006719 7.19426 15.76561 5.61649 0.140755 0.210320 -0.042771 3.93081 15.04318 1.65359 -0.010533 0.020244 -0.019053 3.32011 4.41591 6.51678 -0.002407 0.006764 -0.005195 5.23341 4.39096 1.68810 0.002902 -0.003816 -0.000628 5.83521 15.05414 1.14009 0.006499 -0.028326 -0.014467 3.31676 4.38919 1.09682 0.002230 -0.002017 0.000683 5.23614 4.42616 7.09491 0.000689 0.001434 0.003153 3.31859 18.96256 7.12484 1.101261 -5.421093 -1.740450 3.58815 17.36922 6.84328 0.177250 -0.712796 -0.631098 6.17902 17.08535 7.80389 -0.263964 -0.165656 0.096871 2.77975 17.21078 4.15419 -0.026327 -0.340178 0.441101 4.27674 17.22979 9.50549 0.048674 -0.232365 -0.474441 0.97571 16.93705 5.93035 0.892729 -0.114344 -0.141494 3.16485 19.78368 7.36254 -1.555937 6.542217 2.291255 4.59360 18.89361 5.52072 -0.147132 -1.158792 0.376199 ----------------------------------------------------------------------------------- total drift: 0.020004 0.010451 -0.003331 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.9153760948 eV energy without entropy= -443.8754450668 energy(sigma->0) = -443.90206575 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.924 0.061 1.708 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.705 0.920 0.167 1.792 6 0.711 0.927 0.153 1.791 7 0.727 0.931 0.058 1.716 8 0.706 0.915 0.148 1.770 9 0.726 0.937 0.059 1.722 10 0.706 0.916 0.149 1.771 11 0.619 0.906 0.437 1.961 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.714 14 0.726 0.922 0.057 1.704 15 0.724 0.920 0.060 1.703 16 0.711 0.920 0.151 1.782 17 0.706 0.929 0.171 1.807 18 0.726 0.917 0.055 1.699 19 0.706 0.917 0.149 1.773 20 0.727 0.915 0.055 1.696 21 0.706 0.914 0.148 1.769 22 0.725 0.925 0.057 1.706 23 0.724 0.922 0.060 1.706 24 0.725 0.925 0.057 1.706 25 0.723 0.929 0.062 1.714 26 0.706 0.921 0.166 1.793 27 0.711 0.922 0.152 1.785 28 0.726 0.941 0.060 1.727 29 0.706 0.914 0.148 1.768 30 0.726 0.934 0.058 1.718 31 0.706 0.917 0.149 1.772 32 0.725 0.924 0.057 1.706 33 0.723 0.931 0.062 1.717 34 0.725 0.924 0.057 1.707 35 0.724 0.923 0.060 1.706 36 0.710 0.934 0.156 1.801 37 0.705 0.924 0.172 1.801 38 0.726 0.923 0.056 1.704 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.621 0.930 0.464 2.015 43 1.240 2.947 0.005 4.192 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.940 0.009 4.196 48 1.248 2.948 0.011 4.206 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.243 2.948 0.010 4.201 52 1.247 2.936 0.009 4.193 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.191 56 1.238 2.969 0.005 4.212 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.137 0.006 0.000 0.143 63 0.149 0.006 0.000 0.156 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.138 0.006 0.000 0.145 73 0.170 0.012 0.001 0.183 74 1.000 2.070 0.006 3.076 75 1.473 3.748 0.005 5.226 76 1.476 3.741 0.006 5.222 77 1.475 3.742 0.006 5.222 78 1.472 3.742 0.004 5.219 79 1.470 3.806 0.010 5.286 80 1.495 3.567 0.000 5.063 -------------------------------------------------- tot 61.86 110.31 4.96 177.13 total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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): 770.222 User time (sec): 768.242 System time (sec): 1.980 Elapsed time (sec): 770.304 Maximum memory used (kb): 1592124. Average memory used (kb): N/A Minor page faults: 182836 Major page faults: 0 Voluntary context switches: 7991