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 23:42:53 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 0.145 0.454 0.241- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.637 0.641 0.472- 53 1.10 52 1.11 12 1.84 13 1.85 5 0.548 0.586 0.484- 55 1.06 56 1.13 57 1.15 12 1.75 6 0.587 0.778 0.472- 58 1.10 60 1.10 59 1.10 13 1.88 7 0.278 0.488 0.298- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.537 0.374- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.456 0.470 0.372- 45 1.45 44 1.51 25 1.70 27 1.73 11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.598 0.578 0.427- 22 1.64 21 1.68 5 1.75 4 1.84 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 1.49 22 1.65 28 1.73 15 0.562 0.322 0.351- 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 1.73 28 1.75 17 0.290 0.521 0.200- 33 0.98 7 1.65 18 0.318 0.509 0.369- 9 1.65 7 1.65 19 0.202 0.560 0.165- 40 0.97 8 1.68 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 0.617 0.502 0.449- 12 1.64 14 1.65 23 0.630 0.716 0.317- 61 0.97 13 1.68 24 0.682 0.769 0.443- 62 0.97 13 1.66 25 0.404 0.474 0.417- 10 1.70 11 1.75 9 1.75 26 0.354 0.458 0.584- 49 1.02 48 1.02 11 1.72 27 0.470 0.554 0.367- 51 1.07 50 1.08 10 1.73 28 0.582 0.372 0.440- 14 1.73 16 1.75 15 1.76 29 0.593 0.387 0.633- 69 1.02 70 1.02 16 1.73 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 0.542 0.170- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.307 0.376 0.264- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.191- 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 0.583 0.312- 20 0.97 42 0.385 0.557 0.284- 9 1.49 43 0.368 0.596 0.435- 9 1.50 44 0.482 0.422 0.427- 10 1.51 45 0.461 0.455 0.278- 10 1.45 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 0.370 0.489 0.628- 26 1.02 50 0.501 0.567 0.336- 27 1.08 51 0.477 0.576 0.430- 27 1.07 52 0.632 0.642 0.545- 4 1.11 53 0.671 0.622 0.460- 4 1.10 54 0.607 0.627 0.293- 21 0.99 55 0.541 0.573 0.551- 5 1.06 56 0.530 0.543 0.452- 5 1.13 57 0.527 0.632 0.464- 5 1.15 58 0.586 0.828 0.443- 6 1.10 59 0.589 0.783 0.545- 6 1.10 60 0.554 0.753 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 1.49 64 0.666 0.404 0.476- 14 1.49 65 0.521 0.291 0.384- 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 0.558- 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 0.355- 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) 0.223717370 0.525311000 0.340055790 0.275716090 0.395132670 0.291196110 0.145499640 0.454057080 0.241297370 0.636937220 0.640616140 0.472291610 0.547775810 0.586306500 0.483820630 0.586512040 0.777674010 0.472459870 0.277720090 0.488341030 0.298288660 0.177051490 0.533784290 0.259034650 0.369240260 0.537315790 0.374140410 0.455560770 0.470264730 0.371588400 0.383473650 0.420499890 0.498703400 0.598469190 0.577510880 0.426775550 0.634185130 0.727051370 0.427921940 0.627253420 0.423977130 0.421013940 0.562477860 0.322339620 0.350693610 0.557088800 0.368535690 0.545263290 0.290265900 0.521395050 0.200426600 0.317646490 0.508730060 0.369246970 0.201552620 0.559707400 0.164825720 0.141697900 0.594846030 0.285985910 0.594068230 0.584828180 0.315544580 0.616576370 0.502108900 0.448760160 0.629802290 0.716316910 0.317176170 0.681646580 0.768586480 0.443406790 0.403669150 0.474440120 0.416635930 0.354409260 0.458196260 0.584016500 0.470051290 0.553671850 0.366921730 0.582015790 0.371967650 0.439667590 0.592627140 0.387319580 0.632550960 0.597402080 0.259995450 0.313387130 0.212144230 0.496670500 0.398518270 0.231593280 0.576109960 0.364227100 0.264744790 0.541503240 0.169686530 0.270567350 0.372139210 0.357044300 0.307439970 0.376083110 0.264466690 0.248945020 0.378010610 0.246537610 0.118991550 0.460253740 0.191253230 0.129979440 0.436310310 0.303514030 0.167924200 0.414254700 0.217700840 0.183053570 0.582710270 0.121572790 0.113323120 0.582537170 0.312078570 0.385439920 0.557486880 0.284467840 0.368016790 0.596307330 0.435326020 0.482195520 0.421611560 0.427005160 0.460555700 0.455016280 0.277761110 0.352010230 0.371189340 0.458585300 0.423004180 0.386101800 0.537997910 0.322748160 0.474652420 0.573218210 0.370358600 0.488577690 0.628164620 0.501261560 0.567284160 0.335565640 0.476916810 0.576451980 0.430206180 0.632250440 0.641986220 0.545407500 0.670758860 0.621939950 0.460139600 0.606927310 0.627378250 0.293311880 0.541220560 0.573427720 0.551331810 0.529706160 0.542827090 0.451646920 0.526750640 0.632079690 0.464107780 0.585744340 0.828084490 0.443072540 0.588558290 0.783146840 0.545425560 0.554426630 0.753492620 0.457308250 0.637812310 0.753837490 0.279300460 0.682046140 0.803603840 0.488044860 0.638804210 0.419022830 0.324314490 0.666455260 0.403724550 0.475928770 0.520637540 0.290667620 0.383558230 0.554207080 0.365582970 0.271175030 0.520354360 0.417874700 0.552749350 0.540057980 0.299121480 0.557532020 0.599049040 0.436025830 0.647737330 0.619660760 0.358113260 0.645985060 0.622004990 0.271047670 0.269169220 0.606921020 0.222227850 0.354565500 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) 0.22371737 0.52531100 0.34005579 0.27571609 0.39513267 0.29119611 0.14549964 0.45405708 0.24129737 0.63693722 0.64061614 0.47229161 0.54777581 0.58630650 0.48382063 0.58651204 0.77767401 0.47245987 0.27772009 0.48834103 0.29828866 0.17705149 0.53378429 0.25903465 0.36924026 0.53731579 0.37414041 0.45556077 0.47026473 0.37158840 0.38347365 0.42049989 0.49870340 0.59846919 0.57751088 0.42677555 0.63418513 0.72705137 0.42792194 0.62725342 0.42397713 0.42101394 0.56247786 0.32233962 0.35069361 0.55708880 0.36853569 0.54526329 0.29026590 0.52139505 0.20042660 0.31764649 0.50873006 0.36924697 0.20155262 0.55970740 0.16482572 0.14169790 0.59484603 0.28598591 0.59406823 0.58482818 0.31554458 0.61657637 0.50210890 0.44876016 0.62980229 0.71631691 0.31717617 0.68164658 0.76858648 0.44340679 0.40366915 0.47444012 0.41663593 0.35440926 0.45819626 0.58401650 0.47005129 0.55367185 0.36692173 0.58201579 0.37196765 0.43966759 0.59262714 0.38731958 0.63255096 0.59740208 0.25999545 0.31338713 0.21214423 0.49667050 0.39851827 0.23159328 0.57610996 0.36422710 0.26474479 0.54150324 0.16968653 0.27056735 0.37213921 0.35704430 0.30743997 0.37608311 0.26446669 0.24894502 0.37801061 0.24653761 0.11899155 0.46025374 0.19125323 0.12997944 0.43631031 0.30351403 0.16792420 0.41425470 0.21770084 0.18305357 0.58271027 0.12157279 0.11332312 0.58253717 0.31207857 0.38543992 0.55748688 0.28446784 0.36801679 0.59630733 0.43532602 0.48219552 0.42161156 0.42700516 0.46055570 0.45501628 0.27776111 0.35201023 0.37118934 0.45858530 0.42300418 0.38610180 0.53799791 0.32274816 0.47465242 0.57321821 0.37035860 0.48857769 0.62816462 0.50126156 0.56728416 0.33556564 0.47691681 0.57645198 0.43020618 0.63225044 0.64198622 0.54540750 0.67075886 0.62193995 0.46013960 0.60692731 0.62737825 0.29331188 0.54122056 0.57342772 0.55133181 0.52970616 0.54282709 0.45164692 0.52675064 0.63207969 0.46410778 0.58574434 0.82808449 0.44307254 0.58855829 0.78314684 0.54542556 0.55442663 0.75349262 0.45730825 0.63781231 0.75383749 0.27930046 0.68204614 0.80360384 0.48804486 0.63880421 0.41902283 0.32431449 0.66645526 0.40372455 0.47592877 0.52063754 0.29066762 0.38355823 0.55420708 0.36558297 0.27117503 0.52035436 0.41787470 0.55274935 0.54005798 0.29912148 0.55753202 0.59904904 0.43602583 0.64773733 0.61966076 0.35811326 0.64598506 0.62200499 0.27104767 0.26916922 0.60692102 0.22222785 0.35456550 position of ions in cartesian coordinates (Angst): 6.71152110 10.50622000 5.10083685 8.27148270 7.90265340 4.36794165 4.36498920 9.08114160 3.61946055 19.10811660 12.81232280 7.08437415 16.43327430 11.72613000 7.25730945 17.59536120 15.55348020 7.08689805 8.33160270 9.76682060 4.47432990 5.31154470 10.67568580 3.88551975 11.07720780 10.74631580 5.61210615 13.66682310 9.40529460 5.57382600 11.50420950 8.40999780 7.48055100 17.95407570 11.55021760 6.40163325 19.02555390 14.54102740 6.41882910 18.81760260 8.47954260 6.31520910 16.87433580 6.44679240 5.26040415 16.71266400 7.37071380 8.17894935 8.70797700 10.42790100 3.00639900 9.52939470 10.17460120 5.53870455 6.04657860 11.19414800 2.47238580 4.25093700 11.89692060 4.28978865 17.82204690 11.69656360 4.73316870 18.49729110 10.04217800 6.73140240 18.89406870 14.32633820 4.75764255 20.44939740 15.37172960 6.65110185 12.11007450 9.48880240 6.24953895 10.63227780 9.16392520 8.76024750 14.10153870 11.07343700 5.50382595 17.46047370 7.43935300 6.59501385 17.77881420 7.74639160 9.48826440 17.92206240 5.19990900 4.70080695 6.36432690 9.93341000 5.97777405 6.94779840 11.52219920 5.46340650 7.94234370 10.83006480 2.54529795 8.11702050 7.44278420 5.35566450 9.22319910 7.52166220 3.96700035 7.46835060 7.56021220 3.69806415 3.56974650 9.20507480 2.86879845 3.89938320 8.72620620 4.55271045 5.03772600 8.28509400 3.26551260 5.49160710 11.65420540 1.82359185 3.39969360 11.65074340 4.68117855 11.56319760 11.14973760 4.26701760 11.04050370 11.92614660 6.52989030 14.46586560 8.43223120 6.40507740 13.81667100 9.10032560 4.16641665 10.56030690 7.42378680 6.87877950 12.69012540 7.72203600 8.06996865 9.68244480 9.49304840 8.59827315 11.11075800 9.77155380 9.42246930 15.03784680 11.34568320 5.03348460 14.30750430 11.52903960 6.45309270 18.96751320 12.83972440 8.18111250 20.12276580 12.43879900 6.90209400 18.20781930 12.54756500 4.39967820 16.23661680 11.46855440 8.26997715 15.89118480 10.85654180 6.77470380 15.80251920 12.64159380 6.96161670 17.57233020 16.56168980 6.64608810 17.65674870 15.66293680 8.18138340 16.63279890 15.06985240 6.85962375 19.13436930 15.07674980 4.18950690 20.46138420 16.07207680 7.32067290 19.16412630 8.38045660 4.86471735 19.99365780 8.07449100 7.13893155 15.61912620 5.81335240 5.75337345 16.62621240 7.31165940 4.06762545 15.61063080 8.35749400 8.29124025 16.20173940 5.98242960 8.36298030 17.97147120 8.72051660 9.71605995 18.58982280 7.16226520 9.68977590 18.66014970 5.42095340 4.03753830 18.20763060 4.44455700 5.31848250 -------------------------------------------------------------------------------------------------------- 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 563043. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8011. 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 2409 Maximum index for augmentation-charges 1418 (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) : 0.1452033E+04 (-0.4426230E+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 = 15604.99924881 -Hartree energ DENC = -21119.54343216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80273986 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00057903 eigenvalues EBANDS = -1104.07631839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.03276934 eV energy without entropy = 1452.03219031 energy(sigma->0) = 1452.03257633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220452E+04 (-0.1144751E+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 = 15604.99924881 -Hartree energ DENC = -21119.54343216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80273986 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.07009949 eigenvalues EBANDS = -2324.59769023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.58091796 eV energy without entropy = 231.51081846 energy(sigma->0) = 231.55755146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5908803E+03 (-0.5875372E+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 = 15604.99924881 -Hartree energ DENC = -21119.54343216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80273986 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02822256 eigenvalues EBANDS = -2915.43614109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.29940983 eV energy without entropy = -359.32763239 energy(sigma->0) = -359.30881735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7241012E+02 (-0.7210419E+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 = 15604.99924881 -Hartree energ DENC = -21119.54343216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80273986 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03694914 eigenvalues EBANDS = -2987.85498694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.70952910 eV energy without entropy = -431.74647824 energy(sigma->0) = -431.72184548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1638615E+01 (-0.1635438E+01) number of electron 183.9999924 magnetization augmentation part 8.2457570 magnetization Broyden mixing: rms(total) = 0.42690E+01 rms(broyden)= 0.42666E+01 rms(prec ) = 0.44278E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21119.54343216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80273986 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03736516 eigenvalues EBANDS = -2989.49401809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.34814423 eV energy without entropy = -433.38550939 energy(sigma->0) = -433.36059928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4553625E+02 (-0.1464675E+02) number of electron 183.9999943 magnetization augmentation part 6.3525590 magnetization Broyden mixing: rms(total) = 0.20843E+01 rms(broyden)= 0.20835E+01 rms(prec ) = 0.21222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21546.12066518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.87461839 PAW double counting = 10181.81629873 -10036.31994201 entropy T*S EENTRO = 0.04118388 eigenvalues EBANDS = -2537.34433957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.81189136 eV energy without entropy = -387.85307523 energy(sigma->0) = -387.82561931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3444285E+01 (-0.1290494E+01) number of electron 183.9999946 magnetization augmentation part 6.0746077 magnetization Broyden mixing: rms(total) = 0.10393E+01 rms(broyden)= 0.10390E+01 rms(prec ) = 0.10642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 1.2896 1.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21688.37265010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.94735618 PAW double counting = 15152.54144446 -15007.76243046 entropy T*S EENTRO = 0.02655842 eigenvalues EBANDS = -2398.98883907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.36760617 eV energy without entropy = -384.39416459 energy(sigma->0) = -384.37645898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1428705E+01 (-0.2292533E+00) number of electron 183.9999945 magnetization augmentation part 6.1643448 magnetization Broyden mixing: rms(total) = 0.43472E+00 rms(broyden)= 0.43465E+00 rms(prec ) = 0.45386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.2602 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21763.29263368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.93454373 PAW double counting = 17439.02439265 -17294.47103473 entropy T*S EENTRO = 0.03591061 eigenvalues EBANDS = -2326.41103440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93890141 eV energy without entropy = -382.97481202 energy(sigma->0) = -382.95087161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5562689E+00 (-0.1201352E+00) number of electron 183.9999945 magnetization augmentation part 6.1411268 magnetization Broyden mixing: rms(total) = 0.12745E+00 rms(broyden)= 0.12730E+00 rms(prec ) = 0.14816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 2.2886 1.1141 0.9650 0.9650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21845.72882833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.94328308 PAW double counting = 19135.57520332 -18991.31508982 entropy T*S EENTRO = 0.04138627 eigenvalues EBANDS = -2247.13954139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.38263247 eV energy without entropy = -382.42401874 energy(sigma->0) = -382.39642790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4996915E-01 (-0.5077335E-01) number of electron 183.9999945 magnetization augmentation part 6.1279515 magnetization Broyden mixing: rms(total) = 0.95130E-01 rms(broyden)= 0.94957E-01 rms(prec ) = 0.11180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 2.3115 1.1695 0.9259 0.8150 0.8150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21865.68883475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46915833 PAW double counting = 19220.41225186 -19076.12638353 entropy T*S EENTRO = 0.03191692 eigenvalues EBANDS = -2227.67172656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33266332 eV energy without entropy = -382.36458025 energy(sigma->0) = -382.34330230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3136815E-01 (-0.1517982E-01) number of electron 183.9999944 magnetization augmentation part 6.1310547 magnetization Broyden mixing: rms(total) = 0.10472E+00 rms(broyden)= 0.10454E+00 rms(prec ) = 0.11988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0487 2.3006 1.1933 0.8738 0.8219 0.8219 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21875.58243853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67495301 PAW double counting = 19247.36484457 -19103.05200529 entropy T*S EENTRO = 0.05092683 eigenvalues EBANDS = -2217.99853016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30129517 eV energy without entropy = -382.35222200 energy(sigma->0) = -382.31827078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1714505E-01 (-0.4773059E-02) number of electron 183.9999945 magnetization augmentation part 6.1270226 magnetization Broyden mixing: rms(total) = 0.60414E-01 rms(broyden)= 0.60286E-01 rms(prec ) = 0.76366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1144 2.2039 1.4654 1.1667 1.1667 0.9004 0.5951 0.3024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21878.91054779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73212737 PAW double counting = 19242.30758390 -19097.98428099 entropy T*S EENTRO = 0.04925501 eigenvalues EBANDS = -2214.71924203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28415012 eV energy without entropy = -382.33340513 energy(sigma->0) = -382.30056845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.7834684E-02 (-0.8059972E-02) number of electron 183.9999946 magnetization augmentation part 6.1243699 magnetization Broyden mixing: rms(total) = 0.95078E-01 rms(broyden)= 0.94882E-01 rms(prec ) = 0.10934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 2.1224 2.1224 1.0820 1.0820 0.7034 0.7034 0.4090 0.3408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21897.19119435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01974985 PAW double counting = 19218.35881637 -19073.97860527 entropy T*S EENTRO = 0.05054521 eigenvalues EBANDS = -2196.77658165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27631543 eV energy without entropy = -382.32686065 energy(sigma->0) = -382.29316384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2577638E-01 (-0.3094036E-02) number of electron 183.9999946 magnetization augmentation part 6.1243561 magnetization Broyden mixing: rms(total) = 0.33640E-01 rms(broyden)= 0.33368E-01 rms(prec ) = 0.45894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1260 2.4754 2.4754 1.0684 1.0684 0.8481 0.8481 0.5249 0.5249 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21906.95956065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17046109 PAW double counting = 19208.05048050 -19063.64471366 entropy T*S EENTRO = 0.04943568 eigenvalues EBANDS = -2187.15759642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25053905 eV energy without entropy = -382.29997473 energy(sigma->0) = -382.26701761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4906180E-02 (-0.1791969E-02) number of electron 183.9999946 magnetization augmentation part 6.1202232 magnetization Broyden mixing: rms(total) = 0.20814E-01 rms(broyden)= 0.20780E-01 rms(prec ) = 0.30175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1660 2.7845 2.6444 1.1318 1.1318 0.8876 0.8876 0.9034 0.4933 0.4933 0.3020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21923.96882526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44444670 PAW double counting = 19204.54527663 -19060.11311938 entropy T*S EENTRO = 0.04943765 eigenvalues EBANDS = -2170.44380361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.24563287 eV energy without entropy = -382.29507052 energy(sigma->0) = -382.26211209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3744679E-02 (-0.8342052E-03) number of electron 183.9999946 magnetization augmentation part 6.1201643 magnetization Broyden mixing: rms(total) = 0.16605E-01 rms(broyden)= 0.16550E-01 rms(prec ) = 0.22892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1934 3.2529 2.5062 1.2775 1.2775 0.9892 0.9892 0.7885 0.7885 0.4777 0.4777 0.3024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21935.43016150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56993320 PAW double counting = 19184.75041597 -19040.30122440 entropy T*S EENTRO = 0.04964405 eigenvalues EBANDS = -2159.12893926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.24937755 eV energy without entropy = -382.29902159 energy(sigma->0) = -382.26592556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8390916E-02 (-0.3903493E-03) number of electron 183.9999946 magnetization augmentation part 6.1195340 magnetization Broyden mixing: rms(total) = 0.11846E-01 rms(broyden)= 0.11818E-01 rms(prec ) = 0.16364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 3.8037 2.4440 1.5525 1.1358 1.1358 1.0227 1.0227 0.7743 0.7743 0.4679 0.4679 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21944.03749794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63963440 PAW double counting = 19168.09011357 -19023.63490978 entropy T*S EENTRO = 0.04945016 eigenvalues EBANDS = -2150.60551328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25776846 eV energy without entropy = -382.30721863 energy(sigma->0) = -382.27425185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9016047E-02 (-0.3465275E-03) number of electron 183.9999946 magnetization augmentation part 6.1198088 magnetization Broyden mixing: rms(total) = 0.13578E-01 rms(broyden)= 0.13553E-01 rms(prec ) = 0.16392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 4.6140 2.4912 2.1589 1.1923 1.1923 0.9895 0.9895 0.7773 0.7773 0.8299 0.4649 0.4649 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21951.40114857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68543478 PAW double counting = 19159.74491483 -19015.28454387 entropy T*S EENTRO = 0.04913693 eigenvalues EBANDS = -2143.30153301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.26678451 eV energy without entropy = -382.31592144 energy(sigma->0) = -382.28316349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8595501E-02 (-0.1774540E-03) number of electron 183.9999946 magnetization augmentation part 6.1198262 magnetization Broyden mixing: rms(total) = 0.53357E-02 rms(broyden)= 0.53058E-02 rms(prec ) = 0.68935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 5.1652 2.5861 2.2628 1.2009 1.2009 1.1646 0.9752 0.9752 0.7827 0.7827 0.7689 0.4653 0.4653 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21956.63343199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70791357 PAW double counting = 19155.31053931 -19010.84939524 entropy T*S EENTRO = 0.04941487 eigenvalues EBANDS = -2138.10137493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27538001 eV energy without entropy = -382.32479488 energy(sigma->0) = -382.29185163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6567269E-02 (-0.8921437E-04) number of electron 183.9999946 magnetization augmentation part 6.1195384 magnetization Broyden mixing: rms(total) = 0.38415E-02 rms(broyden)= 0.38324E-02 rms(prec ) = 0.49073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 5.7108 2.6359 2.4304 1.2832 1.2832 1.1919 0.9874 0.9874 0.7850 0.7850 0.7406 0.7406 0.4653 0.4653 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21958.74513898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71146059 PAW double counting = 19157.55588343 -19013.09510245 entropy T*S EENTRO = 0.04953670 eigenvalues EBANDS = -2135.99954098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28194728 eV energy without entropy = -382.33148398 energy(sigma->0) = -382.29845951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5080706E-02 (-0.2524958E-04) number of electron 183.9999946 magnetization augmentation part 6.1191926 magnetization Broyden mixing: rms(total) = 0.45203E-02 rms(broyden)= 0.45147E-02 rms(prec ) = 0.53171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 6.3624 2.9630 2.4405 1.4622 1.3538 1.3538 0.9285 0.9285 0.9242 0.9242 0.7758 0.7758 0.7521 0.4652 0.4652 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21959.99405223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71195354 PAW double counting = 19162.98054488 -19018.52022556 entropy T*S EENTRO = 0.04967292 eigenvalues EBANDS = -2134.75587594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28702799 eV energy without entropy = -382.33670091 energy(sigma->0) = -382.30358563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4681899E-02 (-0.2756524E-04) number of electron 183.9999946 magnetization augmentation part 6.1191587 magnetization Broyden mixing: rms(total) = 0.18825E-02 rms(broyden)= 0.18725E-02 rms(prec ) = 0.24202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 7.2848 3.4885 2.3125 2.3125 1.2526 1.2526 0.9908 0.9908 1.0333 0.7937 0.7937 0.8963 0.8963 0.7494 0.4651 0.4651 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21960.82419914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70536568 PAW double counting = 19166.88835743 -19022.42760598 entropy T*S EENTRO = 0.04954409 eigenvalues EBANDS = -2133.92412638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29170989 eV energy without entropy = -382.34125398 energy(sigma->0) = -382.30822458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3653027E-02 (-0.2602595E-04) number of electron 183.9999946 magnetization augmentation part 6.1193290 magnetization Broyden mixing: rms(total) = 0.17495E-02 rms(broyden)= 0.17441E-02 rms(prec ) = 0.20720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5750 7.5222 3.9985 2.4014 2.4014 1.2440 1.2440 1.2258 0.9845 0.9845 0.7992 0.7992 0.9954 0.8938 0.8938 0.7303 0.3022 0.4650 0.4650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21961.27471538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69759113 PAW double counting = 19168.66987629 -19024.20849845 entropy T*S EENTRO = 0.04954700 eigenvalues EBANDS = -2133.47011790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29536291 eV energy without entropy = -382.34490991 energy(sigma->0) = -382.31187858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1488161E-02 (-0.1067561E-04) number of electron 183.9999946 magnetization augmentation part 6.1191632 magnetization Broyden mixing: rms(total) = 0.18037E-02 rms(broyden)= 0.17959E-02 rms(prec ) = 0.20572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6236 7.8911 4.2918 2.5889 2.5889 1.4917 1.4917 1.2335 1.2335 0.9819 0.9819 0.7937 0.7937 0.3022 0.4650 0.4650 0.8693 0.8693 0.8349 0.6800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21961.40345780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69586449 PAW double counting = 19169.45462814 -19024.99358774 entropy T*S EENTRO = 0.04947720 eigenvalues EBANDS = -2133.34072976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29685107 eV energy without entropy = -382.34632828 energy(sigma->0) = -382.31334347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9139477E-03 (-0.6039128E-05) number of electron 183.9999946 magnetization augmentation part 6.1191499 magnetization Broyden mixing: rms(total) = 0.50307E-03 rms(broyden)= 0.49843E-03 rms(prec ) = 0.59515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6433 8.1809 4.8989 2.6664 2.6664 1.8222 1.3243 1.1817 1.1817 0.9658 0.9658 0.7968 0.7968 0.9844 0.8957 0.8957 0.3022 0.4650 0.4650 0.7053 0.7053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21961.47857015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69475648 PAW double counting = 19167.85240907 -19023.39130206 entropy T*S EENTRO = 0.04952722 eigenvalues EBANDS = -2133.26553997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29776502 eV energy without entropy = -382.34729224 energy(sigma->0) = -382.31427409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2314542E-03 (-0.9720963E-06) number of electron 183.9999946 magnetization augmentation part 6.1191634 magnetization Broyden mixing: rms(total) = 0.54374E-03 rms(broyden)= 0.54174E-03 rms(prec ) = 0.63744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6174 8.2070 5.0509 2.6946 2.6946 1.8908 1.3214 1.0925 1.0925 0.9933 0.9933 0.3022 0.7920 0.7920 0.4650 0.4650 0.9346 0.9346 0.8935 0.8215 0.8215 0.7122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21961.49404530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69404497 PAW double counting = 19167.75915944 -19023.29807557 entropy T*S EENTRO = 0.04953299 eigenvalues EBANDS = -2133.24956742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29799647 eV energy without entropy = -382.34752946 energy(sigma->0) = -382.31450747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1157870E-03 (-0.4072816E-06) number of electron 183.9999946 magnetization augmentation part 6.1191786 magnetization Broyden mixing: rms(total) = 0.37439E-03 rms(broyden)= 0.37430E-03 rms(prec ) = 0.45202E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6816 8.3968 5.5586 3.0747 2.5602 2.2162 1.5659 1.1655 1.1655 1.1345 1.1345 0.9544 0.9544 1.0597 0.7965 0.7965 0.3022 0.4650 0.4650 0.8698 0.8698 0.8019 0.6879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21961.50408895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69394042 PAW double counting = 19167.59632473 -19023.13525222 entropy T*S EENTRO = 0.04952855 eigenvalues EBANDS = -2133.23951918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29811226 eV energy without entropy = -382.34764081 energy(sigma->0) = -382.31462178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1635772E-03 (-0.6501503E-06) number of electron 183.9999946 magnetization augmentation part 6.1191888 magnetization Broyden mixing: rms(total) = 0.18275E-03 rms(broyden)= 0.18104E-03 rms(prec ) = 0.21398E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6694 8.5444 5.7195 3.1809 2.3967 2.3967 1.4521 1.2926 1.2926 1.0810 1.0810 0.9683 0.9683 0.7964 0.7964 0.3022 0.4650 0.4650 1.0435 0.8972 0.8972 0.8358 0.8358 0.6866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21961.52685457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69393212 PAW double counting = 19167.43549546 -19022.97447904 entropy T*S EENTRO = 0.04951565 eigenvalues EBANDS = -2133.21683987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29827584 eV energy without entropy = -382.34779149 energy(sigma->0) = -382.31478106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3271912E-04 (-0.1939434E-06) number of electron 183.9999946 magnetization augmentation part 6.1191884 magnetization Broyden mixing: rms(total) = 0.16169E-03 rms(broyden)= 0.16157E-03 rms(prec ) = 0.18610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6893 8.5421 5.9112 3.4458 2.4337 2.4337 1.5677 1.5677 1.2775 1.2775 0.9530 0.9530 1.1675 1.0641 1.0641 0.7959 0.7959 0.3022 0.4650 0.4650 0.8475 0.8475 0.8405 0.8405 0.6834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21961.53584723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69401964 PAW double counting = 19167.55069760 -19023.08969258 entropy T*S EENTRO = 0.04951583 eigenvalues EBANDS = -2133.20795621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29830856 eV energy without entropy = -382.34782439 energy(sigma->0) = -382.31481383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3960744E-04 (-0.1898788E-06) number of electron 183.9999946 magnetization augmentation part 6.1191705 magnetization Broyden mixing: rms(total) = 0.14713E-03 rms(broyden)= 0.14699E-03 rms(prec ) = 0.16869E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7063 8.5835 6.3901 3.7938 2.5679 2.5679 1.9183 1.2576 1.2576 1.2586 1.1781 1.1781 0.9576 0.9576 0.3022 0.4650 0.4650 0.7953 0.7953 0.9929 0.9133 0.9133 0.8397 0.8397 0.7861 0.6819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21961.54569039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69416878 PAW double counting = 19167.56010049 -19023.09909341 entropy T*S EENTRO = 0.04951423 eigenvalues EBANDS = -2133.19830227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29834817 eV energy without entropy = -382.34786239 energy(sigma->0) = -382.31485291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1472991E-04 (-0.7277201E-07) number of electron 183.9999946 magnetization augmentation part 6.1191724 magnetization Broyden mixing: rms(total) = 0.98735E-04 rms(broyden)= 0.98681E-04 rms(prec ) = 0.11213E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7084 8.6982 6.4407 4.0514 2.6196 2.6196 1.9558 1.2925 1.2925 1.2928 1.1288 1.1288 1.0792 1.0792 0.9397 0.9397 0.7961 0.7961 0.3022 0.4650 0.4650 1.0392 0.8625 0.8625 0.7953 0.7953 0.6807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21961.55052222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69412381 PAW double counting = 19167.56874806 -19023.10773496 entropy T*S EENTRO = 0.04951567 eigenvalues EBANDS = -2133.19344766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29836290 eV energy without entropy = -382.34787857 energy(sigma->0) = -382.31486812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9027368E-05 (-0.4308262E-07) number of electron 183.9999946 magnetization augmentation part 6.1191724 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.99924881 -Hartree energ DENC = -21961.55576887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69416385 PAW double counting = 19167.59115550 -19023.13013165 entropy T*S EENTRO = 0.04951779 eigenvalues EBANDS = -2133.18826294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29837192 eV energy without entropy = -382.34788971 energy(sigma->0) = -382.31487785 -------------------------------------------------------------------------------------------------------- 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 -57.5393 2 -57.3842 3 -57.9366 4 -57.5527 5 -57.7128 6 -58.0207 7 -93.0153 8 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-23.9998 2.00000 7 -23.6773 2.00000 8 -23.4679 2.00000 9 -20.5437 2.00000 10 -20.5399 2.00000 11 -20.3369 2.00000 12 -20.2454 2.00000 13 -19.5883 2.00000 14 -19.5341 2.00000 15 -17.4631 2.00000 16 -17.1908 2.00000 17 -17.0579 2.00000 18 -16.6599 2.00000 19 -16.5460 2.00000 20 -16.2347 2.00000 21 -13.7546 2.00000 22 -13.5594 2.00000 23 -13.4066 2.00000 24 -13.1935 2.00000 25 -12.8515 2.00000 26 -12.7955 2.00000 27 -12.5585 2.00000 28 -12.4811 2.00000 29 -12.3054 2.00000 30 -12.0880 2.00000 31 -11.7289 2.00000 32 -11.5557 2.00000 33 -11.4684 2.00000 34 -11.3266 2.00000 35 -11.3080 2.00000 36 -10.6399 2.00000 37 -10.5680 2.00000 38 -10.4697 2.00000 39 -10.2688 2.00000 40 -10.2118 2.00000 41 -10.1545 2.00000 42 -9.8949 2.00000 43 -9.8670 2.00000 44 -9.7874 2.00000 45 -9.7508 2.00000 46 -9.7266 2.00000 47 -9.6585 2.00000 48 -9.5314 2.00000 49 -9.4997 2.00000 50 -9.3825 2.00000 51 -9.3458 2.00000 52 -9.2670 2.00000 53 -9.1386 2.00000 54 -9.0604 2.00000 55 -9.0441 2.00000 56 -8.8868 2.00000 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-.195E+01 0.540E+01 -.432E+01 -.507E-04 0.173E-03 -.824E-04 ----------------------------------------------------------------------------------------------- 0.332E+02 -.539E+02 -.318E+02 0.178E-12 0.128E-12 -.234E-12 -.332E+02 0.539E+02 0.318E+02 0.167E-02 -.396E-02 0.162E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71152 10.50622 5.10084 0.019916 -0.016125 -0.017545 8.27148 7.90265 4.36794 0.011229 -0.003568 0.014119 4.36499 9.08114 3.61946 0.011916 -0.003777 0.005180 19.10812 12.81232 7.08437 0.570275 0.334496 0.128622 16.43327 11.72613 7.25731 -3.583280 0.109100 -1.128929 17.59536 15.55348 7.08690 0.010757 -0.064312 0.013464 8.33160 9.76682 4.47433 -0.010439 0.019619 0.000778 5.31154 10.67569 3.88552 0.012601 -0.015751 0.013145 11.07721 10.74632 5.61211 -0.080447 0.260096 -0.064270 13.66682 9.40529 5.57383 0.687368 0.128163 0.164526 11.50421 8.41000 7.48055 -0.105636 -0.227192 0.148931 17.95408 11.55022 6.40163 1.847249 0.093073 -1.060736 19.02555 14.54103 6.41883 -0.019200 0.066495 -0.132169 18.81760 8.47954 6.31521 0.053127 0.113574 0.070191 16.87434 6.44679 5.26040 -0.049022 0.206232 0.040970 16.71266 7.37071 8.17895 0.255404 -0.036061 0.326623 8.70798 10.42790 3.00640 -0.003424 -0.017431 -0.004673 9.52939 10.17460 5.53870 -0.062910 -0.031687 0.014026 6.04658 11.19415 2.47239 0.008761 0.006482 0.004899 4.25094 11.89692 4.28979 -0.004419 0.011077 0.001810 17.82205 11.69656 4.73317 -0.000030 0.311119 0.562946 18.49729 10.04218 6.73140 0.186303 -0.367778 -0.018216 18.89407 14.32634 4.75764 0.025531 0.025090 0.035443 20.44940 15.37173 6.65110 0.051694 0.048654 0.006297 12.11007 9.48880 6.24954 -0.886032 -0.237894 0.172028 10.63228 9.16393 8.76025 -0.044319 0.078684 0.055687 14.10154 11.07344 5.50383 2.691232 2.038989 1.014575 17.46047 7.43935 6.59501 -0.056616 -0.103127 -0.236657 17.77881 7.74639 9.48826 -0.001065 -0.039320 -0.082199 17.92206 5.19991 4.70081 0.046562 -0.061966 -0.024229 6.36433 9.93341 5.97777 -0.005610 -0.000925 0.004367 6.94780 11.52220 5.46341 0.001700 0.012229 0.000738 7.94234 10.83006 2.54530 -0.005197 0.002239 -0.004533 8.11702 7.44278 5.35566 -0.002990 -0.002542 0.001121 9.22320 7.52166 3.96700 -0.003453 -0.002011 -0.000628 7.46835 7.56021 3.69806 -0.005074 0.002527 -0.005625 3.56975 9.20507 2.86880 -0.006614 0.000829 -0.005797 3.89938 8.72621 4.55271 0.000068 0.006453 -0.006928 5.03773 8.28509 3.26551 -0.007827 0.000734 0.000203 5.49161 11.65421 1.82359 -0.013409 0.011436 -0.011140 3.39969 11.65074 4.68118 -0.011781 -0.012497 0.008760 11.56320 11.14974 4.26702 -0.078388 -0.051382 -0.028837 11.04050 11.92615 6.52989 0.022470 -0.058532 -0.009446 14.46587 8.43223 6.40508 -0.090616 0.174277 -0.186687 13.81667 9.10033 4.16642 -0.142031 -0.630651 -0.822504 10.56031 7.42379 6.87878 0.003244 -0.009711 0.015148 12.69013 7.72204 8.06997 -0.021472 0.018422 -0.020808 9.68244 9.49305 8.59827 0.024646 -0.020715 -0.002414 11.11076 9.77155 9.42247 -0.010856 -0.017960 -0.012281 15.03785 11.34568 5.03348 -1.852414 -0.743966 0.130577 14.30750 11.52904 6.45309 -1.075643 -0.779765 -1.381981 18.96751 12.83972 8.18111 0.028695 -0.026245 -0.101382 20.12277 12.43880 6.90209 0.359089 0.089189 0.006939 18.20782 12.54756 4.39968 -0.231980 -0.337513 0.173924 16.23662 11.46855 8.26998 0.473342 0.147697 1.403725 15.89118 10.85654 6.77470 0.257056 0.575710 0.265285 15.80252 12.64159 6.96162 0.931006 -0.932239 0.483882 17.57233 16.56169 6.64609 0.012105 0.001955 -0.007737 17.65675 15.66294 8.18138 -0.001648 0.007055 -0.004796 16.63280 15.06985 6.85962 0.013672 0.013996 0.003024 19.13437 15.07675 4.18951 -0.015322 -0.041479 0.028099 20.46138 16.07208 7.32067 -0.000731 0.009231 -0.001554 19.16413 8.38046 4.86472 -0.008625 -0.001753 -0.003239 19.99366 8.07449 7.13893 -0.002426 0.015397 -0.009700 15.61913 5.81335 5.75337 0.002910 -0.016465 0.010688 16.62621 7.31166 4.06763 0.015005 -0.036036 0.059860 15.61063 8.35749 8.29124 -0.057123 0.073046 0.066068 16.20174 5.98243 8.36298 -0.017705 -0.011571 -0.015194 17.97147 8.72052 9.71606 -0.005429 -0.089327 -0.014362 18.58982 7.16227 9.68978 -0.076102 0.073254 -0.016673 18.66015 5.42095 4.03754 0.013681 0.004687 -0.023831 18.20763 4.44456 5.31848 0.008691 -0.042030 0.011034 ----------------------------------------------------------------------------------- total drift: -0.008769 -0.021887 -0.023163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.2983719229 eV energy without entropy= -382.3478897126 energy(sigma->0) = -382.31487785 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.675 1.510 0.014 2.199 5 0.682 1.530 0.017 2.230 6 0.671 1.503 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.679 0.960 0.266 1.905 10 0.688 1.019 0.255 1.962 11 0.679 0.986 0.239 1.905 12 0.671 1.002 0.364 2.038 13 0.672 0.959 0.318 1.949 14 0.673 0.965 0.273 1.911 15 0.679 0.979 0.235 1.894 16 0.681 0.982 0.237 1.899 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.245 2.931 0.010 4.185 22 1.234 2.982 0.004 4.220 23 1.242 2.951 0.010 4.202 24 1.245 2.945 0.010 4.201 25 0.975 2.217 0.006 3.199 26 0.963 2.235 0.014 3.212 27 0.987 2.153 0.014 3.154 28 0.975 2.196 0.006 3.177 29 0.961 2.234 0.014 3.209 30 0.964 2.236 0.014 3.214 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 0.155 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 0.157 0.001 0.000 0.158 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.147 0.003 0.000 0.150 51 0.150 0.003 0.000 0.154 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.162 54 0.145 0.006 0.000 0.151 55 0.167 0.003 0.000 0.170 56 0.156 0.002 0.000 0.158 57 0.153 0.002 0.000 0.155 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 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.13 55.82 3.08 92.02 total amount of memory used by VASP MPI-rank0 563043. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8011. 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): 701.756 User time (sec): 625.127 System time (sec): 76.629 Elapsed time (sec): 702.631 Maximum memory used (kb): 1306964. Average memory used (kb): N/A Minor page faults: 378265 Major page faults: 0 Voluntary context switches: 12909