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 2024.09.28 23:55:06 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 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 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 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 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 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 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 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 = 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 = 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 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.276 0.395 0.291- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.146 0.454 0.242- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.637 0.641 0.472- 53 1.09 52 1.11 12 1.83 13 1.85 5 0.549 0.587 0.485- 55 1.09 56 1.12 57 1.14 12 1.76 6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.278 0.488 0.299- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.177 0.534 0.259- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.369 0.537 0.374- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.455 0.469 0.371- 45 1.44 44 1.50 25 1.69 27 1.78 11 0.384 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.74 12 0.599 0.578 0.427- 22 1.63 21 1.68 5 1.76 4 1.83 13 0.634 0.727 0.428- 24 1.66 23 1.68 4 1.85 6 1.88 14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.562 0.322 0.350- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.557 0.369 0.545- 67 1.48 68 1.49 29 1.72 28 1.75 17 0.290 0.521 0.201- 33 0.98 7 1.65 18 0.318 0.509 0.370- 9 1.65 7 1.65 19 0.202 0.560 0.165- 40 0.97 8 1.67 20 0.142 0.595 0.286- 41 0.97 8 1.67 21 0.594 0.585 0.316- 54 0.99 12 1.68 22 0.616 0.502 0.448- 12 1.63 14 1.65 23 0.630 0.716 0.317- 61 0.97 13 1.68 24 0.681 0.769 0.443- 62 0.97 13 1.66 25 0.404 0.474 0.417- 10 1.69 11 1.74 9 1.75 26 0.355 0.458 0.584- 48 1.02 49 1.02 11 1.72 27 0.468 0.555 0.364- 51 1.04 50 1.08 10 1.78 28 0.582 0.372 0.439- 14 1.73 16 1.75 15 1.76 29 0.592 0.387 0.632- 69 1.02 70 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.72 31 0.212 0.497 0.399- 1 1.10 32 0.232 0.576 0.364- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.192- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.113 0.582 0.312- 20 0.97 42 0.386 0.557 0.285- 9 1.49 43 0.368 0.596 0.436- 9 1.49 44 0.482 0.422 0.427- 10 1.50 45 0.461 0.455 0.278- 10 1.44 46 0.352 0.371 0.459- 11 1.49 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.573- 26 1.02 49 0.371 0.489 0.628- 26 1.02 50 0.500 0.567 0.336- 27 1.08 51 0.474 0.576 0.426- 27 1.04 52 0.632 0.642 0.545- 4 1.11 53 0.671 0.622 0.460- 4 1.09 54 0.607 0.627 0.293- 21 0.99 55 0.541 0.574 0.554- 5 1.09 56 0.533 0.542 0.454- 5 1.12 57 0.527 0.632 0.464- 5 1.14 58 0.586 0.828 0.443- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.638 0.754 0.279- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.639 0.419 0.324- 14 1.50 64 0.666 0.404 0.476- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.48 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.648- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.222 0.354- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.223872520 0.525291380 0.340299140 0.275876950 0.395114010 0.291455550 0.145654580 0.454025540 0.241547620 0.636966440 0.640736910 0.472007890 0.548822440 0.587366610 0.484985090 0.586358110 0.777694050 0.472209780 0.277865960 0.488317120 0.298544460 0.177208370 0.533749750 0.259274040 0.369376630 0.537286830 0.374371890 0.454951890 0.468903340 0.370929840 0.383579080 0.420450090 0.499137740 0.599209870 0.577698830 0.426596850 0.634059670 0.727073500 0.427647890 0.627096140 0.423932930 0.420789830 0.562357490 0.322342860 0.350489660 0.556990690 0.368549690 0.545134560 0.290415810 0.521326160 0.200674910 0.317833250 0.508756370 0.369520290 0.201716530 0.559709520 0.165101040 0.141860750 0.594788930 0.286251980 0.593709630 0.584874650 0.315719910 0.616392460 0.502234960 0.448434040 0.629659330 0.716310850 0.316911590 0.681470130 0.768632360 0.443141090 0.403648530 0.474363020 0.417061060 0.354584660 0.458137330 0.584199000 0.468330120 0.555329860 0.364234650 0.581869050 0.371990670 0.439373480 0.592434910 0.387328830 0.632153180 0.597252360 0.260001530 0.313098330 0.212303480 0.496639790 0.398760360 0.231758070 0.576086160 0.364471200 0.264899130 0.541478940 0.169920440 0.270725890 0.372101680 0.357284260 0.307595430 0.376039640 0.264736990 0.249101730 0.377983300 0.246800830 0.119146050 0.460233280 0.191501370 0.130134930 0.436286150 0.303773960 0.168079140 0.414223700 0.217958860 0.183200210 0.582692270 0.121821060 0.113473370 0.582490820 0.312352760 0.385567790 0.557453690 0.284738740 0.368183620 0.596245940 0.435556110 0.482290680 0.421937750 0.426977260 0.460717880 0.454655240 0.277632080 0.352171430 0.371156380 0.458863000 0.423168430 0.386067220 0.538224620 0.322904180 0.474618170 0.573476680 0.370503680 0.488551750 0.628423600 0.500482870 0.566833820 0.336131890 0.474381080 0.576353910 0.426475510 0.632085510 0.641987150 0.545027100 0.670719980 0.622037590 0.459868370 0.606720780 0.627348890 0.293130340 0.541448450 0.573546480 0.553611730 0.532868230 0.542356870 0.454225850 0.527163360 0.631551710 0.464396010 0.585585260 0.828123350 0.442801300 0.588398050 0.783177270 0.545169520 0.554267840 0.753537640 0.457060970 0.637655370 0.753867700 0.279031580 0.681887850 0.803643580 0.487788000 0.638644150 0.419057580 0.324040220 0.666300760 0.403771170 0.475679390 0.520486160 0.290695640 0.383298910 0.554047600 0.365615420 0.270950420 0.520249950 0.417903360 0.552753170 0.539892930 0.299124170 0.557296530 0.598896860 0.436066500 0.647509040 0.619563430 0.358107150 0.645797990 0.621834090 0.271078450 0.268912810 0.606747830 0.222257210 0.354280890 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.22387252 0.52529138 0.34029914 0.27587695 0.39511401 0.29145555 0.14565458 0.45402554 0.24154762 0.63696644 0.64073691 0.47200789 0.54882244 0.58736661 0.48498509 0.58635811 0.77769405 0.47220978 0.27786596 0.48831712 0.29854446 0.17720837 0.53374975 0.25927404 0.36937663 0.53728683 0.37437189 0.45495189 0.46890334 0.37092984 0.38357908 0.42045009 0.49913774 0.59920987 0.57769883 0.42659685 0.63405967 0.72707350 0.42764789 0.62709614 0.42393293 0.42078983 0.56235749 0.32234286 0.35048966 0.55699069 0.36854969 0.54513456 0.29041581 0.52132616 0.20067491 0.31783325 0.50875637 0.36952029 0.20171653 0.55970952 0.16510104 0.14186075 0.59478893 0.28625198 0.59370963 0.58487465 0.31571991 0.61639246 0.50223496 0.44843404 0.62965933 0.71631085 0.31691159 0.68147013 0.76863236 0.44314109 0.40364853 0.47436302 0.41706106 0.35458466 0.45813733 0.58419900 0.46833012 0.55532986 0.36423465 0.58186905 0.37199067 0.43937348 0.59243491 0.38732883 0.63215318 0.59725236 0.26000153 0.31309833 0.21230348 0.49663979 0.39876036 0.23175807 0.57608616 0.36447120 0.26489913 0.54147894 0.16992044 0.27072589 0.37210168 0.35728426 0.30759543 0.37603964 0.26473699 0.24910173 0.37798330 0.24680083 0.11914605 0.46023328 0.19150137 0.13013493 0.43628615 0.30377396 0.16807914 0.41422370 0.21795886 0.18320021 0.58269227 0.12182106 0.11347337 0.58249082 0.31235276 0.38556779 0.55745369 0.28473874 0.36818362 0.59624594 0.43555611 0.48229068 0.42193775 0.42697726 0.46071788 0.45465524 0.27763208 0.35217143 0.37115638 0.45886300 0.42316843 0.38606722 0.53822462 0.32290418 0.47461817 0.57347668 0.37050368 0.48855175 0.62842360 0.50048287 0.56683382 0.33613189 0.47438108 0.57635391 0.42647551 0.63208551 0.64198715 0.54502710 0.67071998 0.62203759 0.45986837 0.60672078 0.62734889 0.29313034 0.54144845 0.57354648 0.55361173 0.53286823 0.54235687 0.45422585 0.52716336 0.63155171 0.46439601 0.58558526 0.82812335 0.44280130 0.58839805 0.78317727 0.54516952 0.55426784 0.75353764 0.45706097 0.63765537 0.75386770 0.27903158 0.68188785 0.80364358 0.48778800 0.63864415 0.41905758 0.32404022 0.66630076 0.40377117 0.47567939 0.52048616 0.29069564 0.38329891 0.55404760 0.36561542 0.27095042 0.52024995 0.41790336 0.55275317 0.53989293 0.29912417 0.55729653 0.59889686 0.43606650 0.64750904 0.61956343 0.35810715 0.64579799 0.62183409 0.27107845 0.26891281 0.60674783 0.22225721 0.35428089 position of ions in cartesian coordinates (Angst): 6.71617560 10.50582760 5.10448710 8.27630850 7.90228020 4.37183325 4.36963740 9.08051080 3.62321430 19.10899320 12.81473820 7.08011835 16.46467320 11.74733220 7.27477635 17.59074330 15.55388100 7.08314670 8.33597880 9.76634240 4.47816690 5.31625110 10.67499500 3.88911060 11.08129890 10.74573660 5.61557835 13.64855670 9.37806680 5.56394760 11.50737240 8.40900180 7.48706610 17.97629610 11.55397660 6.39895275 19.02179010 14.54147000 6.41471835 18.81288420 8.47865860 6.31184745 16.87072470 6.44685720 5.25734490 16.70972070 7.37099380 8.17701840 8.71247430 10.42652320 3.01012365 9.53499750 10.17512740 5.54280435 6.05149590 11.19419040 2.47651560 4.25582250 11.89577860 4.29377970 17.81128890 11.69749300 4.73579865 18.49177380 10.04469920 6.72651060 18.88977990 14.32621700 4.75367385 20.44410390 15.37264720 6.64711635 12.10945590 9.48726040 6.25591590 10.63753980 9.16274660 8.76298500 14.04990360 11.10659720 5.46351975 17.45607150 7.43981340 6.59060220 17.77304730 7.74657660 9.48229770 17.91757080 5.20003060 4.69647495 6.36910440 9.93279580 5.98140540 6.95274210 11.52172320 5.46706800 7.94697390 10.82957880 2.54880660 8.12177670 7.44203360 5.35926390 9.22786290 7.52079280 3.97105485 7.47305190 7.55966600 3.70201245 3.57438150 9.20466560 2.87252055 3.90404790 8.72572300 4.55660940 5.04237420 8.28447400 3.26938290 5.49600630 11.65384540 1.82731590 3.40420110 11.64981640 4.68529140 11.56703370 11.14907380 4.27108110 11.04550860 11.92491880 6.53334165 14.46872040 8.43875500 6.40465890 13.82153640 9.09310480 4.16448120 10.56514290 7.42312760 6.88294500 12.69505290 7.72134440 8.07336930 9.68712540 9.49236340 8.60215020 11.11511040 9.77103500 9.42635400 15.01448610 11.33667640 5.04197835 14.23143240 11.52707820 6.39713265 18.96256530 12.83974300 8.17540650 20.12159940 12.44075180 6.89802555 18.20162340 12.54697780 4.39695510 16.24345350 11.47092960 8.30417595 15.98604690 10.84713740 6.81338775 15.81490080 12.63103420 6.96594015 17.56755780 16.56246700 6.64201950 17.65194150 15.66354540 8.17754280 16.62803520 15.07075280 6.85591455 19.12966110 15.07735400 4.18547370 20.45663550 16.07287160 7.31682000 19.15932450 8.38115160 4.86060330 19.98902280 8.07542340 7.13519085 15.61458480 5.81391280 5.74948365 16.62142800 7.31230840 4.06425630 15.60749850 8.35806720 8.29129755 16.19678790 5.98248340 8.35944795 17.96690580 8.72133000 9.71263560 18.58690290 7.16214300 9.68696985 18.65502270 5.42156900 4.03369215 18.20243490 4.44514420 5.31421335 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 563051. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8019. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2415 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1452179E+04 (-0.4426718E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21119.81004779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.79853845 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00763625 eigenvalues EBANDS = -1104.66030181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.17852401 eV energy without entropy = 1452.17088775 energy(sigma->0) = 1452.17597859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220715E+04 (-0.1144629E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21119.81004779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.79853845 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06254154 eigenvalues EBANDS = -2325.43029380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.46343730 eV energy without entropy = 231.40089576 energy(sigma->0) = 231.44259012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5906202E+03 (-0.5872128E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21119.81004779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.79853845 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02585433 eigenvalues EBANDS = -2916.01383296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.15678908 eV energy without entropy = -359.18264341 energy(sigma->0) = -359.16540719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7262638E+02 (-0.7232432E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21119.81004779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.79853845 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03582789 eigenvalues EBANDS = -2988.65018331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.78316587 eV energy without entropy = -431.81899375 energy(sigma->0) = -431.79510850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1658737E+01 (-0.1655633E+01) number of electron 183.9999914 magnetization augmentation part 8.2445480 magnetization Broyden mixing: rms(total) = 0.42708E+01 rms(broyden)= 0.42684E+01 rms(prec ) = 0.44298E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21119.81004779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.79853845 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03626541 eigenvalues EBANDS = -2990.30935807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44190310 eV energy without entropy = -433.47816851 energy(sigma->0) = -433.45399157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4562888E+02 (-0.1465479E+02) number of electron 183.9999937 magnetization augmentation part 6.3527806 magnetization Broyden mixing: rms(total) = 0.20867E+01 rms(broyden)= 0.20859E+01 rms(prec ) = 0.21247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1548 1.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21546.92621911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.89242362 PAW double counting = 10181.90685643 -10036.40878248 entropy T*S EENTRO = 0.04233586 eigenvalues EBANDS = -2537.55409428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.81302765 eV energy without entropy = -387.85536351 energy(sigma->0) = -387.82713960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3454940E+01 (-0.1302203E+01) number of electron 183.9999941 magnetization augmentation part 6.0740228 magnetization Broyden mixing: rms(total) = 0.10392E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.2893 1.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21689.57564004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.98249821 PAW double counting = 15159.19554184 -15014.41735159 entropy T*S EENTRO = 0.02465460 eigenvalues EBANDS = -2398.80224302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.35808770 eV energy without entropy = -384.38274230 energy(sigma->0) = -384.36630590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1438133E+01 (-0.2159607E+00) number of electron 183.9999939 magnetization augmentation part 6.1623596 magnetization Broyden mixing: rms(total) = 0.43388E+00 rms(broyden)= 0.43381E+00 rms(prec ) = 0.45316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 2.2588 1.0711 1.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21764.57817621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.97297602 PAW double counting = 17447.42900404 -17302.87634688 entropy T*S EENTRO = 0.04301309 eigenvalues EBANDS = -2326.14487688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91995451 eV energy without entropy = -382.96296761 energy(sigma->0) = -382.93429221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5520104E+00 (-0.9975280E-01) number of electron 183.9999940 magnetization augmentation part 6.1434086 magnetization Broyden mixing: rms(total) = 0.12272E+00 rms(broyden)= 0.12257E+00 rms(prec ) = 0.14154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 2.3095 1.0437 1.0437 0.8820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21847.18733255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97344834 PAW double counting = 19140.87882852 -18996.61620487 entropy T*S EENTRO = 0.03984242 eigenvalues EBANDS = -2246.69097825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.36794409 eV energy without entropy = -382.40778651 energy(sigma->0) = -382.38122490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5435940E-01 (-0.3255966E-01) number of electron 183.9999940 magnetization augmentation part 6.1266666 magnetization Broyden mixing: rms(total) = 0.94456E-01 rms(broyden)= 0.94303E-01 rms(prec ) = 0.11144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 2.2941 1.1996 0.9084 0.9084 0.6590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21866.50769212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54170182 PAW double counting = 19245.33303139 -19101.05531786 entropy T*S EENTRO = 0.04064467 eigenvalues EBANDS = -2227.90040489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31358469 eV energy without entropy = -382.35422936 energy(sigma->0) = -382.32713291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3436677E-01 (-0.3602672E-02) number of electron 183.9999940 magnetization augmentation part 6.1260137 magnetization Broyden mixing: rms(total) = 0.64291E-01 rms(broyden)= 0.64245E-01 rms(prec ) = 0.80969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2600 2.2515 1.4884 1.1736 1.1736 0.9394 0.5334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21876.35152161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70724336 PAW double counting = 19245.11672909 -19100.80419849 entropy T*S EENTRO = 0.04871197 eigenvalues EBANDS = -2218.23063455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27921792 eV energy without entropy = -382.32792989 energy(sigma->0) = -382.29545525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1885772E-01 (-0.7067917E-02) number of electron 183.9999940 magnetization augmentation part 6.1260082 magnetization Broyden mixing: rms(total) = 0.99144E-01 rms(broyden)= 0.98924E-01 rms(prec ) = 0.11282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1398 2.1198 1.8687 1.0684 1.0684 0.7134 0.7134 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21896.82723258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04319588 PAW double counting = 19240.85721877 -19096.47878059 entropy T*S EENTRO = 0.05127589 eigenvalues EBANDS = -2198.14048987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.26036020 eV energy without entropy = -382.31163609 energy(sigma->0) = -382.27745217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1812153E-01 (-0.1073864E-01) number of electron 183.9999940 magnetization augmentation part 6.1257075 magnetization Broyden mixing: rms(total) = 0.44555E-01 rms(broyden)= 0.44264E-01 rms(prec ) = 0.56478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 2.3025 2.3025 1.0949 1.0949 0.7014 0.7014 0.6538 0.3443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21902.53234825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13427560 PAW double counting = 19232.22482858 -19087.83533752 entropy T*S EENTRO = 0.05087845 eigenvalues EBANDS = -2192.51898785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.24223867 eV energy without entropy = -382.29311712 energy(sigma->0) = -382.25919816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4945551E-02 (-0.1909744E-02) number of electron 183.9999940 magnetization augmentation part 6.1217750 magnetization Broyden mixing: rms(total) = 0.50707E-01 rms(broyden)= 0.50540E-01 rms(prec ) = 0.60565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1194 2.4672 2.4672 1.0990 1.0990 0.8158 0.7207 0.7207 0.3961 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21915.45421014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32253812 PAW double counting = 19211.87571575 -19067.45576231 entropy T*S EENTRO = 0.05028699 eigenvalues EBANDS = -2179.81031384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.23729312 eV energy without entropy = -382.28758012 energy(sigma->0) = -382.25405545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4556739E-02 (-0.2337719E-02) number of electron 183.9999940 magnetization augmentation part 6.1204299 magnetization Broyden mixing: rms(total) = 0.21319E-01 rms(broyden)= 0.21215E-01 rms(prec ) = 0.30334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1578 2.6654 2.6654 1.0825 1.0825 0.9991 0.9991 0.7106 0.7106 0.3409 0.3220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21924.92741970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46349626 PAW double counting = 19205.44485406 -19061.01186107 entropy T*S EENTRO = 0.04899040 eigenvalues EBANDS = -2170.48524864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.23273638 eV energy without entropy = -382.28172678 energy(sigma->0) = -382.24906652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4315766E-02 (-0.5315699E-03) number of electron 183.9999940 magnetization augmentation part 6.1199300 magnetization Broyden mixing: rms(total) = 0.14827E-01 rms(broyden)= 0.14803E-01 rms(prec ) = 0.21867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2117 3.3652 2.5021 1.2282 1.2282 0.9923 0.9923 0.9826 0.6949 0.6949 0.3239 0.3239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21935.98343903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59107543 PAW double counting = 19191.48908648 -19047.04296028 entropy T*S EENTRO = 0.04947643 eigenvalues EBANDS = -2159.57474348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.23705215 eV energy without entropy = -382.28652858 energy(sigma->0) = -382.25354429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7344996E-02 (-0.3406610E-03) number of electron 183.9999940 magnetization augmentation part 6.1186154 magnetization Broyden mixing: rms(total) = 0.15545E-01 rms(broyden)= 0.15513E-01 rms(prec ) = 0.19795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 3.8106 2.4228 1.7768 1.0087 1.0087 1.1916 1.1916 0.9372 0.6538 0.6538 0.3218 0.3218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21945.58829375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68218486 PAW double counting = 19177.96810106 -19033.51336125 entropy T*S EENTRO = 0.04900933 eigenvalues EBANDS = -2150.07648969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.24439714 eV energy without entropy = -382.29340647 energy(sigma->0) = -382.26073359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1385126E-01 (-0.5225315E-03) number of electron 183.9999940 magnetization augmentation part 6.1198299 magnetization Broyden mixing: rms(total) = 0.34486E-01 rms(broyden)= 0.34400E-01 rms(prec ) = 0.38009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 4.7121 2.4242 2.2444 1.1556 1.1556 1.0544 1.0544 0.8086 0.8086 0.5823 0.5823 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21954.36780286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73354334 PAW double counting = 19169.84382333 -19025.38727368 entropy T*S EENTRO = 0.05139128 eigenvalues EBANDS = -2141.36638211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25824840 eV energy without entropy = -382.30963968 energy(sigma->0) = -382.27537883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4482268E-02 (-0.3064511E-03) number of electron 183.9999940 magnetization augmentation part 6.1190339 magnetization Broyden mixing: rms(total) = 0.73821E-02 rms(broyden)= 0.71957E-02 rms(prec ) = 0.86270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 5.2205 2.3933 2.3933 1.2363 1.2363 0.9819 0.9819 0.8425 0.8425 0.7173 0.7173 0.5200 0.3198 0.3198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21958.49123525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74938496 PAW double counting = 19163.52152350 -19019.06207941 entropy T*S EENTRO = 0.04927338 eigenvalues EBANDS = -2137.26405015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.26273067 eV energy without entropy = -382.31200405 energy(sigma->0) = -382.27915513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5181238E-02 (-0.1058654E-03) number of electron 183.9999940 magnetization augmentation part 6.1184009 magnetization Broyden mixing: rms(total) = 0.89564E-02 rms(broyden)= 0.89366E-02 rms(prec ) = 0.10008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 5.7093 2.5192 2.5192 1.3296 1.3296 1.0930 1.0331 1.0331 0.8085 0.8085 0.6612 0.5654 0.5654 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21960.13285308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75540727 PAW double counting = 19165.64689586 -19021.18771818 entropy T*S EENTRO = 0.04934348 eigenvalues EBANDS = -2135.63343957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.26791191 eV energy without entropy = -382.31725539 energy(sigma->0) = -382.28435974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5513627E-02 (-0.3931889E-04) number of electron 183.9999940 magnetization augmentation part 6.1184581 magnetization Broyden mixing: rms(total) = 0.56479E-02 rms(broyden)= 0.56381E-02 rms(prec ) = 0.63854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 6.3945 2.9940 2.3829 1.8279 1.1747 1.1747 0.9573 0.9573 0.9064 0.9064 0.7523 0.7523 0.5944 0.5944 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21961.35250761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75166625 PAW double counting = 19171.48706632 -19027.02797929 entropy T*S EENTRO = 0.04955706 eigenvalues EBANDS = -2134.41568057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27342554 eV energy without entropy = -382.32298260 energy(sigma->0) = -382.28994456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5261306E-02 (-0.3863536E-04) number of electron 183.9999940 magnetization augmentation part 6.1185124 magnetization Broyden mixing: rms(total) = 0.32162E-02 rms(broyden)= 0.31961E-02 rms(prec ) = 0.37250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 6.8880 3.2863 2.2376 2.2376 1.2565 1.2565 1.0329 1.0329 0.8897 0.8897 0.9238 0.7399 0.7399 0.6044 0.6044 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.23689631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74298782 PAW double counting = 19175.60930169 -19031.14957615 entropy T*S EENTRO = 0.04949449 eigenvalues EBANDS = -2133.52845069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27868684 eV energy without entropy = -382.32818133 energy(sigma->0) = -382.29518500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2983715E-02 (-0.2286447E-04) number of electron 183.9999940 magnetization augmentation part 6.1186116 magnetization Broyden mixing: rms(total) = 0.26376E-02 rms(broyden)= 0.26313E-02 rms(prec ) = 0.29340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 7.2882 3.7234 2.2222 2.2222 1.4471 1.4471 0.9220 0.9220 1.0083 1.0083 0.8560 0.8560 0.7631 0.7631 0.5818 0.5818 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.57449649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73663087 PAW double counting = 19176.25841073 -19031.79809930 entropy T*S EENTRO = 0.04940860 eigenvalues EBANDS = -2133.18797727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28167056 eV energy without entropy = -382.33107916 energy(sigma->0) = -382.29814009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1435001E-02 (-0.6975269E-05) number of electron 183.9999940 magnetization augmentation part 6.1186073 magnetization Broyden mixing: rms(total) = 0.17586E-02 rms(broyden)= 0.17556E-02 rms(prec ) = 0.19822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 7.5493 3.8900 2.3221 2.3221 1.5424 1.5424 0.9808 0.9808 1.0430 1.0430 0.8583 0.8583 0.8469 0.8469 0.6866 0.5928 0.5928 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.74811425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73452057 PAW double counting = 19177.14054039 -19032.68059393 entropy T*S EENTRO = 0.04946483 eigenvalues EBANDS = -2133.01337548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28310556 eV energy without entropy = -382.33257039 energy(sigma->0) = -382.29959384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9596571E-03 (-0.3781405E-05) number of electron 183.9999940 magnetization augmentation part 6.1185024 magnetization Broyden mixing: rms(total) = 0.87099E-03 rms(broyden)= 0.86944E-03 rms(prec ) = 0.10144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5819 7.8594 4.4730 2.4718 2.4718 1.5935 1.5935 1.1481 1.1481 1.0970 0.9120 0.9120 0.9173 0.9173 0.8002 0.8002 0.7034 0.5902 0.5902 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.84587472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73381967 PAW double counting = 19176.77928544 -19032.31937047 entropy T*S EENTRO = 0.04942757 eigenvalues EBANDS = -2132.91580500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28406522 eV energy without entropy = -382.33349278 energy(sigma->0) = -382.30054107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6476182E-03 (-0.2412038E-05) number of electron 183.9999940 magnetization augmentation part 6.1184275 magnetization Broyden mixing: rms(total) = 0.56710E-03 rms(broyden)= 0.56563E-03 rms(prec ) = 0.65353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6151 8.1473 4.7608 2.6306 2.6306 1.8269 1.8269 0.9313 0.9313 1.1344 1.1344 0.8847 0.8847 1.0490 0.8683 0.8683 0.8560 0.7329 0.5900 0.5900 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.90864470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73320177 PAW double counting = 19176.74642451 -19032.28670019 entropy T*S EENTRO = 0.04941216 eigenvalues EBANDS = -2132.85285869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28471283 eV energy without entropy = -382.33412499 energy(sigma->0) = -382.30118355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3060922E-03 (-0.1018300E-05) number of electron 183.9999940 magnetization augmentation part 6.1183937 magnetization Broyden mixing: rms(total) = 0.68856E-03 rms(broyden)= 0.68766E-03 rms(prec ) = 0.74610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6320 8.2969 5.1763 2.7177 2.7177 1.8034 1.8034 1.1164 1.1164 1.2171 0.9256 0.9256 0.9997 0.9997 0.9652 0.9652 0.8212 0.8212 0.6934 0.5905 0.5905 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.94866099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73323598 PAW double counting = 19175.97801915 -19031.51826684 entropy T*S EENTRO = 0.04940399 eigenvalues EBANDS = -2132.81320251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28501893 eV energy without entropy = -382.33442291 energy(sigma->0) = -382.30148692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1086526E-03 (-0.4705509E-06) number of electron 183.9999940 magnetization augmentation part 6.1184065 magnetization Broyden mixing: rms(total) = 0.74953E-03 rms(broyden)= 0.74925E-03 rms(prec ) = 0.81030E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6442 8.3356 5.3789 2.9032 2.5468 1.9637 1.9637 1.3618 1.3618 1.2565 0.9296 0.9296 1.0283 1.0283 0.8822 0.8822 0.8929 0.8190 0.8190 0.7137 0.5903 0.5903 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.95341051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73272016 PAW double counting = 19175.72831876 -19031.26851162 entropy T*S EENTRO = 0.04940647 eigenvalues EBANDS = -2132.80810313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28512758 eV energy without entropy = -382.33453404 energy(sigma->0) = -382.30159640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8036524E-04 (-0.2711031E-06) number of electron 183.9999940 magnetization augmentation part 6.1184387 magnetization Broyden mixing: rms(total) = 0.36417E-03 rms(broyden)= 0.36359E-03 rms(prec ) = 0.39454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6701 8.5252 5.6718 3.1215 2.5117 1.9322 1.9322 1.5437 1.4482 1.4482 0.9419 0.9419 1.1000 1.1000 0.9221 0.9221 0.9078 0.9078 0.8386 0.8386 0.7071 0.5903 0.5903 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.96504378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73269216 PAW double counting = 19175.70675343 -19031.24692344 entropy T*S EENTRO = 0.04941709 eigenvalues EBANDS = -2132.79655572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28520794 eV energy without entropy = -382.33462504 energy(sigma->0) = -382.30168031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4865199E-04 (-0.2729768E-06) number of electron 183.9999940 magnetization augmentation part 6.1184597 magnetization Broyden mixing: rms(total) = 0.28782E-03 rms(broyden)= 0.28610E-03 rms(prec ) = 0.31087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6758 8.5714 5.7161 3.1867 2.4788 2.1943 2.1943 2.0245 1.3707 1.2904 1.2904 0.9347 0.9347 1.0380 1.0380 0.8989 0.8989 0.3199 0.3199 0.8136 0.8136 0.8396 0.8396 0.7082 0.5903 0.5903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.97706478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73271575 PAW double counting = 19175.75141512 -19031.29158613 entropy T*S EENTRO = 0.04942444 eigenvalues EBANDS = -2132.78461330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28525660 eV energy without entropy = -382.33468103 energy(sigma->0) = -382.30173141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1439761E-04 (-0.1026669E-06) number of electron 183.9999940 magnetization augmentation part 6.1184486 magnetization Broyden mixing: rms(total) = 0.12097E-03 rms(broyden)= 0.12080E-03 rms(prec ) = 0.13787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7127 8.6597 6.2909 3.7073 2.4525 2.4159 1.9729 1.9729 1.5515 1.5515 0.9358 0.9358 1.1713 1.1068 1.1068 0.9072 0.9072 0.9748 0.8561 0.8561 0.8361 0.8361 0.3199 0.3199 0.7050 0.5903 0.5903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.97979145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73278767 PAW double counting = 19175.85170416 -19031.39189911 entropy T*S EENTRO = 0.04941921 eigenvalues EBANDS = -2132.78194378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28527099 eV energy without entropy = -382.33469020 energy(sigma->0) = -382.30174406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2755830E-04 (-0.1153023E-06) number of electron 183.9999940 magnetization augmentation part 6.1184512 magnetization Broyden mixing: rms(total) = 0.13192E-03 rms(broyden)= 0.13182E-03 rms(prec ) = 0.13975E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6939 8.7152 6.4161 3.8298 2.4947 2.4947 1.8373 1.8373 1.7506 1.7506 0.9344 0.9344 1.1261 1.1261 0.3199 0.3199 0.9061 0.9061 0.9395 0.9395 0.9572 0.9572 0.8097 0.8097 0.5903 0.5903 0.7020 0.7414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.98427942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73275005 PAW double counting = 19175.84361539 -19031.38379397 entropy T*S EENTRO = 0.04942044 eigenvalues EBANDS = -2132.77746334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28529855 eV energy without entropy = -382.33471899 energy(sigma->0) = -382.30177203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2641897E-05 (-0.2884466E-07) number of electron 183.9999940 magnetization augmentation part 6.1184512 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.99274671 -Hartree energ DENC = -21962.98599692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73274391 PAW double counting = 19175.79980866 -19031.33998461 entropy T*S EENTRO = 0.04942142 eigenvalues EBANDS = -2132.77574596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28530119 eV energy without entropy = -382.33472262 energy(sigma->0) = -382.30177500 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5354 2 -57.3829 3 -57.9360 4 -57.5332 5 -57.6494 6 -58.0078 7 -93.0097 8 -93.4811 9 -92.9461 10 -92.6615 11 -92.7463 12 -93.1029 13 -93.5746 14 -93.2212 15 -92.8709 16 -92.8194 17 -79.3063 18 -79.6144 19 -80.3951 20 -80.2123 21 -79.6138 22 -79.9171 23 -80.4848 24 -80.2869 25 -71.9783 26 -72.2266 27 -72.0444 28 -72.0008 29 -72.2230 30 -72.3531 31 -41.6550 32 -41.5607 33 -43.3534 34 -41.1786 35 -41.1376 36 -41.2417 37 -41.7364 38 -41.7679 39 -41.7010 40 -44.7200 41 -44.6598 42 -39.5656 43 -39.6212 44 -39.8903 45 -39.9178 46 -39.6649 47 -39.7921 48 -42.9075 49 -42.9271 50 -42.1242 51 -42.4961 52 -41.7607 53 -41.7266 54 -43.4590 55 -41.7763 56 -41.6291 57 -41.4712 58 -41.7982 59 -41.8233 60 -41.7606 61 -44.7857 62 -44.7322 63 -39.9935 64 -39.9050 65 -39.8991 66 -39.8376 67 -39.8250 68 -39.8476 69 -42.9314 70 -42.9071 71 -43.0832 72 -43.0988 E-fermi : -5.2362 XC(G=0): -1.0149 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0408 2.00000 2 -24.9738 2.00000 3 -24.5050 2.00000 4 -24.4171 2.00000 5 -24.2397 2.00000 6 -23.9870 2.00000 7 -23.6903 2.00000 8 -23.4558 2.00000 9 -20.5680 2.00000 10 -20.5402 2.00000 11 -20.3573 2.00000 12 -20.2209 2.00000 13 -19.6127 2.00000 14 -19.5300 2.00000 15 -17.4634 2.00000 16 -17.1889 2.00000 17 -17.0276 2.00000 18 -16.6582 2.00000 19 -16.5431 2.00000 20 -16.2329 2.00000 21 -13.7624 2.00000 22 -13.5559 2.00000 23 -13.4176 2.00000 24 -13.1913 2.00000 25 -12.8453 2.00000 26 -12.8163 2.00000 27 -12.5567 2.00000 28 -12.4783 2.00000 29 -12.3054 2.00000 30 -12.0793 2.00000 31 -11.7316 2.00000 32 -11.5326 2.00000 33 -11.4931 2.00000 34 -11.3308 2.00000 35 -11.3203 2.00000 36 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-5.7827 2.00077 89 -5.4435 2.05697 90 -5.4250 2.03655 91 -5.4009 1.99153 92 -5.3747 1.91412 93 -0.8286 -0.00000 94 -0.7363 -0.00000 95 -0.4539 -0.00000 96 -0.2965 -0.00000 97 -0.1981 -0.00000 98 -0.0921 -0.00000 99 -0.0232 -0.00000 100 -0.0100 -0.00000 101 0.1723 0.00000 102 0.2091 0.00000 103 0.2576 0.00000 104 0.3480 0.00000 105 0.3770 0.00000 106 0.4259 0.00000 107 0.5078 0.00000 108 0.5606 0.00000 109 0.5709 0.00000 110 0.6073 0.00000 111 0.6650 0.00000 112 0.6706 0.00000 113 0.6972 0.00000 114 0.7325 0.00000 115 0.7666 0.00000 116 0.8056 0.00000 117 0.8066 0.00000 118 0.8392 0.00000 119 0.8461 0.00000 120 0.8897 0.00000 121 0.9041 0.00000 122 0.9370 0.00000 123 0.9819 0.00000 124 1.0345 0.00000 125 1.0664 0.00000 126 1.0809 0.00000 127 1.1224 0.00000 128 1.1294 0.00000 129 1.1690 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 10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.532 17.994 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002 -0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.430 -0.004 -0.006 8.441 -0.003 0.005 -18.653 0.005 -0.010 -0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.644 0.003 0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.631 total augmentation occupancy for first ion, spin component: 1 7.240 -3.066 0.100 0.204 -0.036 0.015 0.032 -0.006 -3.066 1.326 -0.075 -0.161 0.035 -0.008 -0.018 0.004 0.100 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.006 0.204 -0.161 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.599 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4749.03802 4859.31574 5997.62630 718.63601 -495.26876 1134.05376 Hartree 6684.13453 6992.19647 8286.66259 640.84053 -420.85486 1111.76413 E(xc) -724.12339 -724.60526 -724.55209 0.26270 -0.32714 0.09542 Local -13418.72530-13843.50280-16259.26036 -1355.76803 894.65176 -2249.61334 n-local -62.63363 -60.69276 -60.48346 -2.13090 -0.01974 -4.28613 augment 10.57998 10.04038 9.85471 -0.22253 1.38808 0.10208 Kinetic 2746.88283 2742.96962 2728.26596 -0.02621 21.62634 7.51007 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.0842284 -11.5158683 -9.1236075 1.5915793 1.1956817 -0.3740130 in kB -0.3710337 -2.0500515 -1.6241819 0.2833325 0.2128549 -0.0665817 external PRESSURE = -1.3484224 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.106E+03 -.309E+02 -.107E+03 -.105E+03 0.295E+02 0.103E+03 -.115E+01 0.135E+01 0.329E+01 0.897E-05 -.294E-04 0.368E-04 0.658E+02 0.184E+03 0.286E+02 -.655E+02 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-.315E+02 -.567E+02 -.572E+02 0.327E+02 0.634E+02 0.589E+02 -.128E+01 -.679E+01 -.169E+01 0.178E-05 0.491E-04 0.551E-05 -.780E+02 0.580E+02 -.460E+02 0.834E+02 -.619E+02 0.475E+02 -.556E+01 0.407E+01 -.149E+01 0.336E-04 -.126E-04 -.156E-04 -.721E+02 0.126E+02 0.656E+02 0.773E+02 -.111E+02 -.705E+02 -.517E+01 -.154E+01 0.480E+01 0.154E-04 0.307E-04 0.213E-05 -.367E+02 0.846E+02 -.326E+02 0.387E+02 -.901E+02 0.369E+02 -.195E+01 0.541E+01 -.433E+01 -.558E-06 0.187E-04 0.131E-04 ----------------------------------------------------------------------------------------------- 0.308E+02 -.533E+02 -.327E+02 -.433E-12 0.142E-13 0.888E-12 -.308E+02 0.533E+02 0.327E+02 0.295E-04 0.283E-03 -.259E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71618 10.50583 5.10449 0.017253 -0.020266 -0.016008 8.27631 7.90228 4.37183 0.007819 -0.010060 0.013977 4.36964 9.08051 3.62321 0.008113 -0.004128 0.003359 19.10899 12.81474 7.08012 0.807399 0.446806 0.145094 16.46467 11.74733 7.27478 -3.452206 -0.214791 -0.197910 17.59074 15.55388 7.08315 0.016212 -0.062754 0.001742 8.33598 9.76634 4.47817 0.030496 0.031180 0.028217 5.31625 10.67499 3.88911 0.013547 -0.016003 0.014627 11.08130 10.74574 5.61558 -0.067656 0.323938 -0.106280 13.64856 9.37807 5.56395 1.051611 1.287497 0.232731 11.50737 8.40900 7.48707 -0.112292 -0.274589 0.088512 17.97630 11.55398 6.39895 1.383434 0.226782 -0.958034 19.02179 14.54147 6.41472 -0.045606 0.091325 -0.142827 18.81288 8.47866 6.31185 0.058667 0.182247 0.055854 16.87072 6.44686 5.25734 -0.068697 0.209058 0.004031 16.70972 7.37099 8.17702 0.181868 -0.060126 0.241525 8.71247 10.42652 3.01012 -0.018209 -0.007920 -0.018863 9.53500 10.17513 5.54280 -0.166793 -0.069874 -0.007462 6.05150 11.19419 2.47652 -0.003489 0.014694 -0.011973 4.25582 11.89578 4.29378 -0.025864 0.015005 0.010625 17.81129 11.69749 4.73580 0.119474 0.402741 0.482429 18.49177 10.04470 6.72651 0.327048 -0.643227 -0.002629 18.88978 14.32622 4.75367 0.033371 0.041487 0.020087 20.44410 15.37265 6.64712 0.077360 0.067749 0.008461 12.10946 9.48726 6.25592 -1.004052 -0.325948 0.211795 10.63754 9.16275 8.76298 -0.094893 0.153389 0.143477 14.04990 11.10660 5.46352 2.416607 0.415810 0.407333 17.45607 7.43981 6.59060 -0.068321 -0.098098 -0.190085 17.77305 7.74658 9.48230 0.194137 -0.032345 0.040233 17.91757 5.20003 4.69647 0.018851 -0.048792 -0.009405 6.36910 9.93280 5.98141 -0.005719 0.001010 0.003454 6.95274 11.52172 5.46707 0.001321 0.011956 0.000448 7.94697 10.82958 2.54881 0.008826 -0.005054 0.004634 8.12178 7.44203 5.35926 -0.004058 -0.002795 0.005080 9.22786 7.52079 3.97105 -0.002450 0.000020 -0.002526 7.47305 7.55967 3.70201 -0.002616 0.004050 -0.004906 3.57438 9.20467 2.87252 -0.005152 -0.000706 -0.004385 3.90405 8.72572 4.55661 0.000588 0.007348 -0.009027 5.04237 8.28447 3.26938 -0.007738 -0.000681 -0.000816 5.49601 11.65385 1.82732 -0.002715 0.002985 0.000654 3.40420 11.64982 4.68529 0.003600 -0.008837 0.001925 11.56703 11.14907 4.27108 -0.105763 -0.064952 -0.033670 11.04551 11.92492 6.53334 0.025206 -0.057678 0.002167 14.46872 8.43875 6.40466 -0.062127 0.128890 -0.164603 13.82154 9.09310 4.16448 -0.152696 -0.735638 -0.996814 10.56514 7.42313 6.88295 -0.003270 -0.024484 0.026058 12.69505 7.72134 8.07337 -0.017146 0.017908 -0.019039 9.68713 9.49236 8.60215 0.042295 -0.036064 -0.002826 11.11511 9.77103 9.42635 -0.019656 -0.041130 -0.029207 15.01449 11.33668 5.04198 -1.701497 -0.559018 -0.073183 14.23143 11.52708 6.39713 -0.766173 -0.236582 -0.316234 18.96257 12.83974 8.17541 0.033604 -0.035864 -0.098609 20.12160 12.44075 6.89803 0.465880 0.130974 0.024776 18.20162 12.54698 4.39696 -0.283686 -0.408898 0.192229 16.24345 11.47093 8.30418 0.673953 0.426064 0.591897 15.98605 10.84714 6.81339 -0.325101 0.338754 -0.058805 15.81490 12.63103 6.96594 0.771450 -0.788762 0.408793 17.56756 16.56247 6.64202 0.017097 -0.011644 -0.002816 17.65194 15.66355 8.17754 -0.000477 0.007142 -0.002455 16.62804 15.07075 6.85591 0.013820 0.009727 0.002494 19.12966 15.07735 4.18547 -0.022988 -0.060939 0.041104 20.45664 16.07287 7.31682 -0.002014 0.008618 -0.004221 19.15932 8.38115 4.86060 -0.009194 -0.001073 0.009054 19.98902 8.07542 7.13519 0.002209 0.013565 -0.002743 15.61458 5.81391 5.74948 0.007895 -0.015772 0.012805 16.62143 7.31231 4.06426 0.018095 -0.043984 0.068985 15.60750 8.35807 8.29130 -0.054515 0.069451 0.053716 16.19679 5.98248 8.35945 -0.009823 -0.001941 -0.018204 17.96691 8.72133 9.71264 -0.027636 -0.140359 -0.030080 18.58690 7.16214 9.68697 -0.181044 0.137281 -0.045552 18.65502 5.42157 4.03369 0.035488 0.007425 -0.042402 18.20243 4.44514 5.31421 0.018735 -0.061100 0.020216 ----------------------------------------------------------------------------------- total drift: -0.010702 -0.020281 -0.023391 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.2853011936 eV energy without entropy= -382.3347226169 energy(sigma->0) = -382.30177500 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.676 1.516 0.014 2.206 5 0.681 1.526 0.017 2.224 6 0.671 1.503 0.017 2.191 7 0.667 0.959 0.333 1.958 8 0.672 0.959 0.318 1.949 9 0.679 0.961 0.268 1.907 10 0.689 1.009 0.244 1.941 11 0.680 0.989 0.241 1.910 12 0.672 1.010 0.372 2.054 13 0.672 0.959 0.318 1.950 14 0.673 0.964 0.272 1.909 15 0.679 0.980 0.235 1.894 16 0.681 0.983 0.238 1.901 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.245 2.930 0.010 4.185 22 1.234 2.985 0.005 4.223 23 1.242 2.950 0.010 4.202 24 1.245 2.946 0.010 4.201 25 0.975 2.222 0.006 3.203 26 0.963 2.236 0.014 3.213 27 0.991 2.145 0.015 3.151 28 0.975 2.196 0.006 3.177 29 0.961 2.233 0.014 3.209 30 0.964 2.237 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.158 0.001 0.000 0.159 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.149 0.003 0.000 0.152 51 0.159 0.004 0.000 0.163 52 0.159 0.002 0.000 0.161 53 0.161 0.002 0.000 0.163 54 0.144 0.005 0.000 0.150 55 0.162 0.002 0.000 0.164 56 0.159 0.002 0.000 0.161 57 0.154 0.002 0.000 0.156 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.153 0.001 0.000 0.154 68 0.152 0.001 0.000 0.153 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.14 55.82 3.08 92.04 total amount of memory used by VASP MPI-rank0 563051. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8019. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 717.416 User time (sec): 639.339 System time (sec): 78.077 Elapsed time (sec): 718.886 Maximum memory used (kb): 1304752. Average memory used (kb): N/A Minor page faults: 389860 Major page faults: 0 Voluntary context switches: 13699