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 2024.09.29 07:59:32 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 0.225 0.525 0.342- 31 1.10 32 1.10 8 1.85 7 1.87 2 0.277 0.394 0.295- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.147 0.454 0.244- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.646 0.471- 53 1.13 52 1.14 12 1.83 13 1.91 5 0.567 0.584 0.527- 55 1.22 57 1.24 56 1.30 12 1.83 6 0.585 0.777 0.469- 59 1.10 60 1.11 58 1.11 13 1.91 7 0.278 0.488 0.300- 17 1.65 18 1.65 2 1.87 1 1.87 8 0.179 0.534 0.262- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.368 0.536 0.375- 42 1.50 43 1.53 18 1.64 51 1.69 25 1.75 10 0.444 0.464 0.339- 45 1.52 44 1.65 25 1.72 27 2.11 11 0.383 0.418 0.503- 47 1.52 46 1.53 26 1.74 25 1.78 12 0.611 0.583 0.443- 22 1.65 21 1.73 5 1.83 4 1.83 13 0.636 0.731 0.423- 24 1.68 23 1.68 4 1.91 6 1.91 14 0.627 0.422 0.419- 64 1.49 63 1.52 22 1.66 28 1.74 15 0.561 0.322 0.349- 65 1.50 66 1.51 30 1.73 28 1.77 16 0.556 0.368 0.544- 67 1.48 68 1.50 29 1.71 28 1.76 17 0.292 0.519 0.202- 33 0.99 7 1.65 18 0.315 0.512 0.375- 9 1.64 7 1.65 19 0.204 0.561 0.169- 40 0.98 8 1.67 20 0.144 0.594 0.290- 41 0.98 8 1.66 21 0.587 0.590 0.339- 54 1.03 12 1.73 22 0.625 0.503 0.446- 12 1.65 14 1.66 23 0.630 0.717 0.314- 61 0.97 13 1.68 24 0.682 0.778 0.437- 62 0.96 13 1.68 25 0.399 0.467 0.409- 10 1.72 9 1.75 11 1.78 26 0.355 0.457 0.590- 48 1.00 49 1.01 11 1.74 27 0.435 0.565 0.302- 10 2.11 28 0.580 0.372 0.437- 14 1.74 16 1.76 15 1.77 29 0.592 0.387 0.629- 69 1.03 70 1.04 16 1.71 30 0.595 0.259 0.309- 72 1.00 71 1.00 15 1.73 31 0.214 0.497 0.401- 1 1.10 32 0.234 0.576 0.366- 1 1.10 33 0.267 0.541 0.171- 17 0.99 34 0.272 0.371 0.360- 2 1.10 35 0.309 0.375 0.268- 2 1.10 36 0.251 0.378 0.250- 2 1.10 37 0.121 0.460 0.194- 3 1.10 38 0.132 0.437 0.306- 3 1.10 39 0.169 0.413 0.221- 3 1.10 40 0.184 0.583 0.125- 19 0.98 41 0.115 0.581 0.316- 20 0.98 42 0.383 0.556 0.284- 9 1.50 43 0.371 0.596 0.439- 9 1.53 44 0.483 0.443 0.411- 10 1.65 45 0.454 0.422 0.257- 10 1.52 46 0.351 0.365 0.466- 11 1.53 47 0.425 0.386 0.541- 11 1.52 48 0.324 0.475 0.578- 26 1.00 49 0.371 0.489 0.632- 26 1.01 50 0.480 0.561 0.310- 51 0.409 0.592 0.363- 9 1.69 52 0.638 0.644 0.540- 4 1.14 53 0.690 0.636 0.465- 4 1.13 54 0.600 0.624 0.295- 21 1.03 55 0.570 0.601 0.606- 5 1.22 56 0.568 0.521 0.510- 5 1.30 57 0.537 0.615 0.487- 5 1.24 58 0.584 0.828 0.439- 6 1.11 59 0.587 0.783 0.542- 6 1.10 60 0.553 0.754 0.454- 6 1.11 61 0.636 0.754 0.274- 23 0.97 62 0.681 0.808 0.486- 24 0.96 63 0.637 0.418 0.320- 14 1.52 64 0.666 0.401 0.474- 14 1.49 65 0.519 0.290 0.381- 15 1.50 66 0.552 0.366 0.269- 15 1.51 67 0.520 0.418 0.558- 16 1.48 68 0.538 0.298 0.555- 16 1.50 69 0.597 0.436 0.646- 29 1.03 70 0.620 0.358 0.645- 29 1.04 71 0.619 0.271 0.266- 30 1.00 72 0.604 0.222 0.349- 30 1.00 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) 0.225064760 0.525079690 0.342425770 0.277476640 0.394347800 0.294684340 0.147421080 0.453933470 0.243933770 0.653334230 0.645828660 0.470782190 0.566824250 0.584482330 0.527332850 0.585466920 0.776906580 0.468903140 0.278230850 0.487502200 0.300153770 0.178850780 0.533730790 0.261710530 0.367710770 0.536205100 0.374821460 0.443712170 0.463752260 0.338539490 0.382976060 0.417869200 0.502959700 0.611068570 0.582907670 0.443002940 0.636490500 0.730825630 0.423296580 0.627182940 0.422483910 0.419160420 0.560842400 0.322244690 0.348742030 0.556000760 0.367938060 0.544167390 0.291524060 0.518602830 0.201665620 0.315406700 0.512268180 0.374546930 0.203506760 0.560996130 0.168640510 0.143513970 0.593768500 0.290432440 0.586924500 0.589612720 0.338713980 0.624605610 0.502826440 0.445779100 0.629889080 0.717080460 0.313524740 0.682304180 0.777736100 0.436858520 0.398766520 0.466988070 0.409299210 0.354883700 0.457166110 0.590300610 0.435304980 0.564837700 0.301850000 0.580405460 0.372493670 0.437413410 0.592257600 0.386614190 0.628973120 0.595095390 0.259426780 0.309265620 0.213934510 0.496508150 0.401214480 0.233872430 0.575643310 0.366299870 0.266514100 0.541238750 0.171490150 0.272115270 0.371028210 0.360149730 0.309110750 0.375127720 0.267943230 0.250733240 0.377831940 0.249724340 0.120846020 0.460451610 0.194108760 0.131732730 0.436771270 0.306310990 0.169379230 0.413440450 0.220703640 0.184281490 0.582839280 0.124526110 0.114900820 0.580537030 0.316021460 0.382925080 0.556015390 0.283572930 0.370641710 0.595781720 0.438610400 0.482687090 0.442804610 0.410559900 0.453589430 0.421726210 0.256510780 0.351099970 0.364808800 0.465691800 0.424619050 0.385650950 0.540748880 0.324437840 0.474891400 0.577582720 0.370977540 0.488642490 0.631671730 0.479564750 0.560738810 0.310102160 0.409197290 0.592327230 0.362770490 0.637921080 0.644012640 0.540101380 0.690150950 0.635757940 0.464742870 0.599720350 0.624332910 0.295014070 0.570118130 0.600630690 0.605567410 0.568348920 0.520845620 0.510282910 0.537042600 0.615106670 0.487237570 0.584311290 0.827575890 0.439472780 0.587099250 0.783485110 0.541869940 0.552905970 0.753654170 0.453772560 0.635593690 0.753990550 0.273684810 0.681043980 0.807928800 0.486282420 0.637129440 0.417902270 0.320108830 0.666263240 0.401373330 0.474058050 0.518633890 0.290386240 0.381439640 0.552187340 0.366391400 0.268532690 0.520116760 0.417901350 0.558487350 0.538286460 0.298211350 0.554939430 0.596997270 0.435940710 0.645941260 0.619883720 0.357740920 0.645300440 0.619318540 0.270934790 0.266019450 0.604402460 0.221938300 0.348757510 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) 0.22506476 0.52507969 0.34242577 0.27747664 0.39434780 0.29468434 0.14742108 0.45393347 0.24393377 0.65333423 0.64582866 0.47078219 0.56682425 0.58448233 0.52733285 0.58546692 0.77690658 0.46890314 0.27823085 0.48750220 0.30015377 0.17885078 0.53373079 0.26171053 0.36771077 0.53620510 0.37482146 0.44371217 0.46375226 0.33853949 0.38297606 0.41786920 0.50295970 0.61106857 0.58290767 0.44300294 0.63649050 0.73082563 0.42329658 0.62718294 0.42248391 0.41916042 0.56084240 0.32224469 0.34874203 0.55600076 0.36793806 0.54416739 0.29152406 0.51860283 0.20166562 0.31540670 0.51226818 0.37454693 0.20350676 0.56099613 0.16864051 0.14351397 0.59376850 0.29043244 0.58692450 0.58961272 0.33871398 0.62460561 0.50282644 0.44577910 0.62988908 0.71708046 0.31352474 0.68230418 0.77773610 0.43685852 0.39876652 0.46698807 0.40929921 0.35488370 0.45716611 0.59030061 0.43530498 0.56483770 0.30185000 0.58040546 0.37249367 0.43741341 0.59225760 0.38661419 0.62897312 0.59509539 0.25942678 0.30926562 0.21393451 0.49650815 0.40121448 0.23387243 0.57564331 0.36629987 0.26651410 0.54123875 0.17149015 0.27211527 0.37102821 0.36014973 0.30911075 0.37512772 0.26794323 0.25073324 0.37783194 0.24972434 0.12084602 0.46045161 0.19410876 0.13173273 0.43677127 0.30631099 0.16937923 0.41344045 0.22070364 0.18428149 0.58283928 0.12452611 0.11490082 0.58053703 0.31602146 0.38292508 0.55601539 0.28357293 0.37064171 0.59578172 0.43861040 0.48268709 0.44280461 0.41055990 0.45358943 0.42172621 0.25651078 0.35109997 0.36480880 0.46569180 0.42461905 0.38565095 0.54074888 0.32443784 0.47489140 0.57758272 0.37097754 0.48864249 0.63167173 0.47956475 0.56073881 0.31010216 0.40919729 0.59232723 0.36277049 0.63792108 0.64401264 0.54010138 0.69015095 0.63575794 0.46474287 0.59972035 0.62433291 0.29501407 0.57011813 0.60063069 0.60556741 0.56834892 0.52084562 0.51028291 0.53704260 0.61510667 0.48723757 0.58431129 0.82757589 0.43947278 0.58709925 0.78348511 0.54186994 0.55290597 0.75365417 0.45377256 0.63559369 0.75399055 0.27368481 0.68104398 0.80792880 0.48628242 0.63712944 0.41790227 0.32010883 0.66626324 0.40137333 0.47405805 0.51863389 0.29038624 0.38143964 0.55218734 0.36639140 0.26853269 0.52011676 0.41790135 0.55848735 0.53828646 0.29821135 0.55493943 0.59699727 0.43594071 0.64594126 0.61988372 0.35774092 0.64530044 0.61931854 0.27093479 0.26601945 0.60440246 0.22193830 0.34875751 position of ions in cartesian coordinates (Angst): 6.75194280 10.50159380 5.13638655 8.32429920 7.88695600 4.42026510 4.42263240 9.07866940 3.65900655 19.60002690 12.91657320 7.06173285 17.00472750 11.68964660 7.90999275 17.56400760 15.53813160 7.03354710 8.34692550 9.75004400 4.50230655 5.36552340 10.67461580 3.92565795 11.03132310 10.72410200 5.62232190 13.31136510 9.27504520 5.07809235 11.48928180 8.35738400 7.54439550 18.33205710 11.65815340 6.64504410 19.09471500 14.61651260 6.34944870 18.81548820 8.44967820 6.28740630 16.82527200 6.44489380 5.23113045 16.68002280 7.35876120 8.16251085 8.74572180 10.37205660 3.02498430 9.46220100 10.24536360 5.61820395 6.10520280 11.21992260 2.52960765 4.30541910 11.87537000 4.35648660 17.60773500 11.79225440 5.08070970 18.73816830 10.05652880 6.68668650 18.89667240 14.34160920 4.70287110 20.46912540 15.55472200 6.55287780 11.96299560 9.33976140 6.13948815 10.64651100 9.14332220 8.85450915 13.05914940 11.29675400 4.52775000 17.41216380 7.44987340 6.56120115 17.76772800 7.73228380 9.43459680 17.85286170 5.18853560 4.63898430 6.41803530 9.93016300 6.01821720 7.01617290 11.51286620 5.49449805 7.99542300 10.82477500 2.57235225 8.16345810 7.42056420 5.40224595 9.27332250 7.50255440 4.01914845 7.52199720 7.55663880 3.74586510 3.62538060 9.20903220 2.91163140 3.95198190 8.73542540 4.59466485 5.08137690 8.26880900 3.31055460 5.52844470 11.65678560 1.86789165 3.44702460 11.61074060 4.74032190 11.48775240 11.12030780 4.25359395 11.11925130 11.91563440 6.57915600 14.48061270 8.85609220 6.15839850 13.60768290 8.43452420 3.84766170 10.53299910 7.29617600 6.98537700 12.73857150 7.71301900 8.11123320 9.73313520 9.49782800 8.66374080 11.12932620 9.77284980 9.47507595 14.38694250 11.21477620 4.65153240 12.27591870 11.84654460 5.44155735 19.13763240 12.88025280 8.10152070 20.70452850 12.71515880 6.97114305 17.99161050 12.48665820 4.42521105 17.10354390 12.01261380 9.08351115 17.05046760 10.41691240 7.65424365 16.11127800 12.30213340 7.30856355 17.52933870 16.55151780 6.59209170 17.61297750 15.66970220 8.12804910 16.58717910 15.07308340 6.80658840 19.06781070 15.07981100 4.10527215 20.43131940 16.15857600 7.29423630 19.11388320 8.35804540 4.80163245 19.98789720 8.02746660 7.11087075 15.55901670 5.80772480 5.72159460 16.56562020 7.32782800 4.02799035 15.60350280 8.35802700 8.37731025 16.14859380 5.96422700 8.32409145 17.90991810 8.71881420 9.68911890 18.59651160 7.15481840 9.67950660 18.57955620 5.41869580 3.99029175 18.13207380 4.43876600 5.23136265 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2386 Maximum index for augmentation-charges 1422 (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) : 0.1427785E+04 (-0.4407830E+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 = 15114.75062084 -Hartree energ DENC = -20665.74302280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.77757068 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00388352 eigenvalues EBANDS = -1089.84652040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1427.78471697 eV energy without entropy = 1427.78860050 energy(sigma->0) = 1427.78601148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1197079E+04 (-0.1123094E+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 = 15114.75062084 -Hartree energ DENC = -20665.74302280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.77757068 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05145728 eigenvalues EBANDS = -2286.98059654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.70598164 eV energy without entropy = 230.65452435 energy(sigma->0) = 230.68882921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5817082E+03 (-0.5777235E+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 = 15114.75062084 -Hartree energ DENC = -20665.74302280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.77757068 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2868.64888989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.00217318 eV energy without entropy = -351.01376899 energy(sigma->0) = -351.00603845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7067044E+02 (-0.7029492E+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 = 15114.75062084 -Hartree energ DENC = -20665.74302280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.77757068 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2939.31933343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.67261673 eV energy without entropy = -421.68421254 energy(sigma->0) = -421.67648200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1734795E+01 (-0.1730755E+01) number of electron 183.9999977 magnetization augmentation part 8.1015903 magnetization Broyden mixing: rms(total) = 0.41388E+01 rms(broyden)= 0.41364E+01 rms(prec ) = 0.42963E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -20665.74302280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.77757068 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2941.05412847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.40741176 eV energy without entropy = -423.41900757 energy(sigma->0) = -423.41127703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4319798E+02 (-0.1440741E+02) number of electron 183.9999987 magnetization augmentation part 6.1735045 magnetization Broyden mixing: rms(total) = 0.20226E+01 rms(broyden)= 0.20218E+01 rms(prec ) = 0.20592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 1.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21082.33923998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.09916616 PAW double counting = 9910.57978815 -9764.81258311 entropy T*S EENTRO = 0.01170750 eigenvalues EBANDS = -2500.74059854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.20943338 eV energy without entropy = -380.22114088 energy(sigma->0) = -380.21333588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3100347E+01 (-0.1163047E+01) number of electron 183.9999987 magnetization augmentation part 5.9416098 magnetization Broyden mixing: rms(total) = 0.10112E+01 rms(broyden)= 0.10110E+01 rms(prec ) = 0.10363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 1.2733 1.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21210.14437526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.24699361 PAW double counting = 14387.71931972 -14242.47002266 entropy T*S EENTRO = 0.01481455 eigenvalues EBANDS = -2376.46814254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.10908616 eV energy without entropy = -377.12390070 energy(sigma->0) = -377.11402434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1404085E+01 (-0.1733455E+00) number of electron 183.9999986 magnetization augmentation part 6.0047302 magnetization Broyden mixing: rms(total) = 0.41709E+00 rms(broyden)= 0.41706E+00 rms(prec ) = 0.43538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 2.3182 1.0746 1.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21286.23062514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.22664113 PAW double counting = 16539.12505189 -16394.05683611 entropy T*S EENTRO = 0.01159787 eigenvalues EBANDS = -2302.77315771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.70500164 eV energy without entropy = -375.71659951 energy(sigma->0) = -375.70886759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5390633E+00 (-0.6223396E-01) number of electron 183.9999985 magnetization augmentation part 5.9875475 magnetization Broyden mixing: rms(total) = 0.93300E-01 rms(broyden)= 0.93245E-01 rms(prec ) = 0.11311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 2.2698 1.0484 1.0484 1.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21369.81699314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.23559911 PAW double counting = 18162.18053390 -18017.34070245 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -2222.42829799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.16593829 eV energy without entropy = -375.17753414 energy(sigma->0) = -375.16980357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5337379E-01 (-0.1081222E-01) number of electron 183.9999986 magnetization augmentation part 5.9757349 magnetization Broyden mixing: rms(total) = 0.63896E-01 rms(broyden)= 0.63880E-01 rms(prec ) = 0.80858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 2.2324 1.5375 1.0864 1.0864 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21391.15965569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.69255468 PAW double counting = 18154.40536166 -18009.51937197 entropy T*S EENTRO = 0.01159596 eigenvalues EBANDS = -2201.53537557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.11256450 eV energy without entropy = -375.12416046 energy(sigma->0) = -375.11642982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2919681E-01 (-0.2157199E-02) number of electron 183.9999985 magnetization augmentation part 5.9737915 magnetization Broyden mixing: rms(total) = 0.39319E-01 rms(broyden)= 0.39313E-01 rms(prec ) = 0.55980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 2.2454 2.2454 0.9925 0.9925 1.0668 1.0668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21408.02239100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.98800273 PAW double counting = 18156.77661378 -18011.83189651 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -2184.99761903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.08336769 eV energy without entropy = -375.09496360 energy(sigma->0) = -375.08723299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2114013E-01 (-0.1453098E-02) number of electron 183.9999985 magnetization augmentation part 5.9723824 magnetization Broyden mixing: rms(total) = 0.20318E-01 rms(broyden)= 0.20313E-01 rms(prec ) = 0.34723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 2.9414 2.4944 0.9713 1.1097 1.1097 1.0099 1.0099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21429.82950079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34002913 PAW double counting = 18140.02259262 -17995.02857520 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -2163.57069562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.06222756 eV energy without entropy = -375.07382343 energy(sigma->0) = -375.06609285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3732176E-02 (-0.1568007E-02) number of electron 183.9999985 magnetization augmentation part 5.9703176 magnetization Broyden mixing: rms(total) = 0.14224E-01 rms(broyden)= 0.14219E-01 rms(prec ) = 0.22610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 3.2472 2.4985 1.2946 1.2946 0.9735 0.9735 1.0482 1.0482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21450.45419909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.61756583 PAW double counting = 18117.46738487 -17972.43845494 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -2143.25471434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.05849538 eV energy without entropy = -375.07009124 energy(sigma->0) = -375.06236067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1333550E-01 (-0.9051514E-03) number of electron 183.9999985 magnetization augmentation part 5.9696973 magnetization Broyden mixing: rms(total) = 0.94925E-02 rms(broyden)= 0.94851E-02 rms(prec ) = 0.14299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6459 4.0555 2.4886 1.7667 1.0500 1.0500 1.2108 1.2108 0.9903 0.9903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21463.40397802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.70822852 PAW double counting = 18098.20004649 -17953.16165651 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -2130.41839365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.07183089 eV energy without entropy = -375.08342674 energy(sigma->0) = -375.07569617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9986739E-02 (-0.2933248E-03) number of electron 183.9999985 magnetization augmentation part 5.9692500 magnetization Broyden mixing: rms(total) = 0.57480E-02 rms(broyden)= 0.57452E-02 rms(prec ) = 0.84517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7542 5.2219 2.5820 2.3918 1.1056 1.1056 1.1487 1.1487 0.9392 0.9392 0.9597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21472.49255117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.76931733 PAW double counting = 18089.61648055 -17944.57303655 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2121.40595005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.08181763 eV energy without entropy = -375.09341347 energy(sigma->0) = -375.08568291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8810504E-02 (-0.1143422E-03) number of electron 183.9999985 magnetization augmentation part 5.9688385 magnetization Broyden mixing: rms(total) = 0.40269E-02 rms(broyden)= 0.40254E-02 rms(prec ) = 0.55351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7936 5.8792 2.7599 2.4092 1.2271 1.2271 1.0744 1.0744 1.2405 0.9692 0.9692 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21477.39938107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.79280007 PAW double counting = 18092.35887469 -17947.31530351 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2116.53154058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.09062813 eV energy without entropy = -375.10222397 energy(sigma->0) = -375.09449341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8657515E-02 (-0.5803883E-04) number of electron 183.9999985 magnetization augmentation part 5.9693010 magnetization Broyden mixing: rms(total) = 0.28584E-02 rms(broyden)= 0.28575E-02 rms(prec ) = 0.38289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8464 6.2772 3.1920 2.3440 2.0784 1.0761 1.0761 1.1743 1.1743 0.9733 0.9733 0.9086 0.9086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21479.01418404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.78284256 PAW double counting = 18097.42542143 -17952.38048122 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2114.91680665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.09928565 eV energy without entropy = -375.11088149 energy(sigma->0) = -375.10315093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7789035E-02 (-0.5228287E-04) number of electron 183.9999985 magnetization augmentation part 5.9690449 magnetization Broyden mixing: rms(total) = 0.16334E-02 rms(broyden)= 0.16330E-02 rms(prec ) = 0.21809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8711 6.9844 3.3934 2.3001 2.3001 1.2246 1.2246 1.0373 1.0373 0.8736 0.9891 0.9891 0.9850 0.9850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21480.15785638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77555858 PAW double counting = 18103.83806955 -17958.79359725 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2113.77317147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.10707468 eV energy without entropy = -375.11867052 energy(sigma->0) = -375.11093996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2239188E-02 (-0.7872743E-05) number of electron 183.9999985 magnetization augmentation part 5.9688043 magnetization Broyden mixing: rms(total) = 0.11051E-02 rms(broyden)= 0.11049E-02 rms(prec ) = 0.15269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9229 7.4217 3.8817 2.4435 2.4435 1.3490 1.3490 1.0756 1.0756 1.0490 1.0490 0.9284 0.9417 0.9568 0.9568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21480.57163668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77396962 PAW double counting = 18103.96207600 -17958.91744973 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2113.36019537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.10931387 eV energy without entropy = -375.12090971 energy(sigma->0) = -375.11317915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2468839E-02 (-0.1376021E-04) number of electron 183.9999985 magnetization augmentation part 5.9688884 magnetization Broyden mixing: rms(total) = 0.69351E-03 rms(broyden)= 0.69318E-03 rms(prec ) = 0.91687E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9449 7.7995 4.3511 2.5113 2.5113 1.4193 1.4193 1.0463 1.0463 1.3057 1.0192 1.0192 0.9828 0.9828 0.8799 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21480.78047676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.76834203 PAW double counting = 18103.56710127 -17958.52211165 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2113.14855988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.11178271 eV energy without entropy = -375.12337855 energy(sigma->0) = -375.11564799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8182768E-03 (-0.2981741E-05) number of electron 183.9999985 magnetization augmentation part 5.9688397 magnetization Broyden mixing: rms(total) = 0.54818E-03 rms(broyden)= 0.54805E-03 rms(prec ) = 0.68560E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9793 8.1165 4.8302 2.6667 2.6667 1.7948 1.1225 1.1225 1.1806 1.1806 0.8993 1.0518 1.0518 1.0227 1.0227 0.9695 0.9695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21480.89513890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.76841978 PAW double counting = 18103.60954865 -17958.56466012 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2113.03469266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.11260099 eV energy without entropy = -375.12419683 energy(sigma->0) = -375.11646627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5501798E-03 (-0.2120376E-05) number of electron 183.9999985 magnetization augmentation part 5.9688401 magnetization Broyden mixing: rms(total) = 0.30266E-03 rms(broyden)= 0.30243E-03 rms(prec ) = 0.39279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9899 8.2581 5.2748 2.8195 2.4496 2.2604 1.1413 1.1413 1.1633 1.1633 1.1257 1.1257 1.0767 1.0767 0.9244 0.9244 0.9514 0.9514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21480.91531607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.76676381 PAW double counting = 18102.33403825 -17957.28906143 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2113.01349799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.11315117 eV energy without entropy = -375.12474701 energy(sigma->0) = -375.11701645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1822979E-03 (-0.5233922E-06) number of electron 183.9999985 magnetization augmentation part 5.9688250 magnetization Broyden mixing: rms(total) = 0.23008E-03 rms(broyden)= 0.23002E-03 rms(prec ) = 0.29212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0072 8.4134 5.5877 3.1130 2.5946 2.1912 1.5738 1.1998 1.1998 1.0864 1.0864 1.1744 1.1744 0.9518 0.9518 1.0067 1.0067 0.9316 0.8862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21480.95755154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.76752381 PAW double counting = 18102.47595245 -17957.43119782 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2112.97198264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.11333346 eV energy without entropy = -375.12492931 energy(sigma->0) = -375.11719874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1421152E-03 (-0.5078209E-06) number of electron 183.9999985 magnetization augmentation part 5.9688062 magnetization Broyden mixing: rms(total) = 0.16735E-03 rms(broyden)= 0.16726E-03 rms(prec ) = 0.20071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0242 8.5749 5.7783 3.4018 2.4892 2.1574 2.1574 1.2255 1.2255 1.2708 1.2708 1.0986 1.0986 0.9545 0.9545 1.0294 1.0294 0.9111 0.9160 0.9160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21480.98295005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.76759958 PAW double counting = 18102.13280855 -17957.08807900 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2112.94677693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.11347558 eV energy without entropy = -375.12507142 energy(sigma->0) = -375.11734086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5710819E-04 (-0.2386925E-06) number of electron 183.9999985 magnetization augmentation part 5.9688055 magnetization Broyden mixing: rms(total) = 0.99829E-04 rms(broyden)= 0.99784E-04 rms(prec ) = 0.12279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0243 8.5730 6.1043 3.7918 2.5053 2.5053 1.8171 1.2508 1.2508 1.3727 1.3727 1.0875 1.0875 0.9641 0.9641 1.0199 1.0199 0.9855 0.9855 0.9140 0.9140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21480.99554325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.76760094 PAW double counting = 18102.22445747 -17957.17966046 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2112.93430966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.11353269 eV energy without entropy = -375.12512853 energy(sigma->0) = -375.11739797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3040071E-04 (-0.1468040E-06) number of electron 183.9999985 magnetization augmentation part 5.9688158 magnetization Broyden mixing: rms(total) = 0.81873E-04 rms(broyden)= 0.81827E-04 rms(prec ) = 0.95130E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0570 8.7535 6.4545 4.2330 2.6942 2.5157 2.0049 1.2714 1.2714 1.4316 1.3066 1.3066 1.1083 1.1083 0.9505 0.9505 1.0518 1.0518 0.9388 0.9388 0.9724 0.8823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21480.99681054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.76751348 PAW double counting = 18102.26012599 -17957.21530248 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2112.93301181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.11356309 eV energy without entropy = -375.12515893 energy(sigma->0) = -375.11742837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1660385E-04 (-0.7799188E-07) number of electron 183.9999985 magnetization augmentation part 5.9688145 magnetization Broyden mixing: rms(total) = 0.35707E-04 rms(broyden)= 0.35689E-04 rms(prec ) = 0.46636E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0621 8.7217 6.8188 4.5033 2.6864 2.6864 2.1240 1.2995 1.2995 1.3427 1.3427 1.1072 1.1072 1.2599 1.2599 0.9593 0.9593 1.0515 1.0515 0.9997 0.9997 0.8931 0.8931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21481.00373077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.76754328 PAW double counting = 18102.32313142 -17957.27832322 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2112.92612268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.11357969 eV energy without entropy = -375.12517553 energy(sigma->0) = -375.11744497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9738744E-05 (-0.4739701E-07) number of electron 183.9999985 magnetization augmentation part 5.9688145 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15114.75062084 -Hartree energ DENC = -21481.00704482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.76754923 PAW double counting = 18102.35759913 -17957.31278017 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2112.92283507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.11358943 eV energy without entropy = -375.12518527 energy(sigma->0) = -375.11745471 -------------------------------------------------------------------------------------------------------- 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 -57.4371 2 -57.4233 3 -57.9175 4 -57.8599 5 -57.9874 6 -58.1202 7 -92.9440 8 -93.3924 9 -93.0100 10 -93.6620 11 -93.0631 12 -93.2072 13 -93.7680 14 -93.2398 15 -92.9830 16 -92.9139 17 -79.3008 18 -79.5106 19 -80.4040 20 -80.1826 21 -79.1482 22 -79.7151 23 -80.3778 24 -80.2336 25 -72.0878 26 -72.4616 27 -72.6040 28 -72.1248 29 -72.4236 30 -72.4058 31 -41.6246 32 -41.5034 33 -43.2953 34 -41.2181 35 -41.2021 36 -41.2997 37 -41.7236 38 -41.7572 39 -41.6903 40 -44.6072 41 -44.5469 42 -39.9735 43 -40.2704 44 -39.3562 45 -40.5885 46 -39.5808 47 -39.9054 48 -43.2853 49 -43.2145 50 -40.4253 51 -42.2010 52 -41.8589 53 -41.6477 54 -42.8275 55 -41.0008 56 -40.8508 57 -40.6325 58 -41.8082 59 -41.7952 60 -41.6879 61 -44.7776 62 -44.8384 63 -39.8048 64 -39.7832 65 -39.9498 66 -39.7680 67 -39.8376 68 -39.9151 69 -42.9951 70 -42.9052 71 -43.2852 72 -43.3695 E-fermi : -4.5273 XC(G=0): -1.0317 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9727 2.00000 2 -24.9439 2.00000 3 -24.4961 2.00000 4 -24.3746 2.00000 5 -23.9577 2.00000 6 -23.8996 2.00000 7 -23.4306 2.00000 8 -23.0008 2.00000 9 -20.7102 2.00000 10 -20.6776 2.00000 11 -20.4552 2.00000 12 -20.0872 2.00000 13 -19.6539 2.00000 14 -18.3663 2.00000 15 -17.2792 2.00000 16 -17.1759 2.00000 17 -16.8121 2.00000 18 -16.6658 2.00000 19 -16.2569 2.00000 20 -15.7761 2.00000 21 -13.6009 2.00000 22 -13.5632 2.00000 23 -13.3538 2.00000 24 -13.3250 2.00000 25 -12.8692 2.00000 26 -12.8236 2.00000 27 -12.4706 2.00000 28 -12.3943 2.00000 29 -12.2636 2.00000 30 -12.2132 2.00000 31 -11.6705 2.00000 32 -11.5397 2.00000 33 -11.4513 2.00000 34 -11.4040 2.00000 35 -11.3436 2.00000 36 -11.2052 2.00000 37 -10.5377 2.00000 38 -10.5175 2.00000 39 -10.1559 2.00000 40 -10.0806 2.00000 41 -9.9728 2.00000 42 -9.9039 2.00000 43 -9.8509 2.00000 44 -9.7939 2.00000 45 -9.7577 2.00000 46 -9.6186 2.00000 47 -9.5274 2.00000 48 -9.4978 2.00000 49 -9.3903 2.00000 50 -9.2628 2.00000 51 -9.2146 2.00000 52 -9.1822 2.00000 53 -9.0639 2.00000 54 -9.0362 2.00000 55 -8.8385 2.00000 56 -8.7885 2.00000 57 -8.6045 2.00000 58 -8.5898 2.00000 59 -8.5121 2.00000 60 -8.3566 2.00000 61 -8.2768 2.00000 62 -8.2218 2.00000 63 -8.1201 2.00000 64 -8.1040 2.00000 65 -8.0231 2.00000 66 -7.9063 2.00000 67 -7.8493 2.00000 68 -7.7487 2.00000 69 -7.6900 2.00000 70 -7.6302 2.00000 71 -7.4278 2.00000 72 -7.3548 2.00000 73 -7.2854 2.00000 74 -7.2006 2.00000 75 -7.0425 2.00000 76 -6.9227 2.00000 77 -6.8724 2.00000 78 -6.8337 2.00000 79 -6.7181 2.00000 80 -6.6096 2.00000 81 -6.5125 2.00000 82 -6.4705 2.00000 83 -6.2348 2.00000 84 -6.2016 2.00000 85 -6.1666 2.00000 86 -5.9025 2.00000 87 -5.7614 2.00000 88 -5.7250 2.00000 89 -5.5449 2.00000 90 -5.5005 2.00000 91 -5.3688 2.00000 92 -4.6957 2.00000 93 -1.3386 -0.00000 94 -0.8101 -0.00000 95 -0.7479 -0.00000 96 -0.5492 -0.00000 97 -0.3917 -0.00000 98 -0.2397 -0.00000 99 -0.0911 -0.00000 100 -0.0464 -0.00000 101 -0.0321 -0.00000 102 0.0793 -0.00000 103 0.1315 -0.00000 104 0.2219 -0.00000 105 0.2374 -0.00000 106 0.2903 -0.00000 107 0.3676 -0.00000 108 0.3915 -0.00000 109 0.4155 -0.00000 110 0.4490 -0.00000 111 0.4920 -0.00000 112 0.5101 -0.00000 113 0.5940 -0.00000 114 0.6603 -0.00000 115 0.6755 -0.00000 116 0.7023 -0.00000 117 0.7179 -0.00000 118 0.7662 -0.00000 119 0.7746 -0.00000 120 0.7996 0.00000 121 0.8369 0.00000 122 0.8640 0.00000 123 0.8812 0.00000 124 0.9018 0.00000 125 0.9360 0.00000 126 0.9820 0.00000 127 1.0293 0.00000 128 1.0694 0.00000 129 1.0795 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 10.172 13.525 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.525 17.984 0.001 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.001 -4.308 0.001 -0.003 8.430 -0.003 0.005 0.003 0.004 0.001 -4.306 0.001 -0.003 8.425 -0.002 -0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.002 8.417 -0.004 -0.005 8.430 -0.003 0.005 -18.629 0.005 -0.010 -0.010 -0.013 -0.003 8.425 -0.002 0.005 -18.621 0.003 0.003 0.004 0.005 -0.002 8.417 -0.010 0.003 -18.605 total augmentation occupancy for first ion, spin component: 1 7.341 -3.124 0.089 0.187 -0.023 0.013 0.029 -0.004 -3.124 1.357 -0.067 -0.149 0.027 -0.007 -0.016 0.002 0.089 -0.067 1.592 -0.003 -0.007 0.138 -0.003 0.006 0.187 -0.149 -0.003 1.592 0.009 -0.003 0.133 -0.001 -0.023 0.027 -0.007 0.009 1.624 0.006 -0.001 0.126 0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000 -0.004 0.002 0.006 -0.001 0.126 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 4389.24228 4618.30639 6107.18952 534.11870 -549.42234 1067.74107 Hartree 6363.45067 6775.95510 8341.60201 513.44145 -484.79513 1076.49720 E(xc) -719.12638 -720.07704 -719.99145 -0.05431 -0.41686 -0.25807 Local -12732.43448-13391.63906-16424.40706 -1051.77808 1013.34334 -2147.70977 n-local -56.31010 -56.74485 -52.99087 -2.17894 3.45222 -2.41141 augment 10.05273 10.44119 8.88912 -0.03783 1.16276 -0.09071 Kinetic 2722.42512 2726.28725 2702.55374 15.91360 15.51298 4.49010 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.9374213 -24.7082733 -24.3922391 9.4245756 -1.1630361 -1.7415839 in kB -1.7690568 -4.3985595 -4.3422992 1.6777602 -0.2070433 -0.3100363 external PRESSURE = -3.5033052 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 ----------------------------------------------------------------------------------------------- 0.113E+03 -.310E+02 -.108E+03 -.112E+03 0.298E+02 0.104E+03 -.106E+01 0.116E+01 0.312E+01 -.136E-04 -.206E-04 0.223E-04 0.670E+02 0.188E+03 0.260E+02 -.666E+02 -.185E+03 -.256E+02 -.392E+00 -.300E+01 -.419E+00 0.360E-04 0.279E-05 0.472E-05 0.162E+03 0.113E+03 0.269E+02 -.160E+03 -.110E+03 -.267E+02 -.185E+01 -.264E+01 -.256E+00 0.559E-04 0.624E-04 0.229E-04 -.187E+03 -.277E+02 -.754E+02 0.188E+03 0.282E+02 0.726E+02 -.845E+00 -.193E+00 0.327E+01 -.102E-04 0.131E-04 -.441E-04 0.648E+02 -.600E+02 -.159E+03 -.638E+02 0.609E+02 0.158E+03 -.284E+01 -.153E+01 0.243E+00 0.275E-04 0.199E-04 -.268E-04 0.543E+02 -.142E+03 -.562E+02 -.525E+02 0.141E+03 0.550E+02 -.151E+01 0.176E+01 0.115E+01 0.277E-04 -.932E-04 0.289E-04 0.960E+02 0.638E+02 0.374E+01 -.983E+02 -.649E+02 -.447E+01 0.232E+01 0.128E+01 0.975E+00 0.897E-04 0.102E-04 -.103E-03 0.127E+03 0.243E+02 -.165E+02 -.127E+03 -.270E+02 0.188E+02 -.121E+00 0.251E+01 -.215E+01 0.867E-04 -.788E-04 0.528E-04 0.440E+01 -.145E+03 -.155E+02 -.503E+01 0.146E+03 0.104E+02 -.122E+01 -.171E+01 0.517E+01 -.614E-04 0.304E-04 -.892E-05 -.827E+02 0.834E+02 0.103E+03 0.826E+02 -.859E+02 -.989E+02 0.158E+01 0.467E+01 -.229E+01 0.805E-05 0.453E-05 -.391E-04 0.134E+02 0.156E+03 -.933E+02 -.136E+02 -.158E+03 0.940E+02 -.416E-01 0.232E+01 -.117E+01 -.413E-04 -.432E-04 -.423E-04 -.898E+02 -.593E+02 -.396E+02 0.888E+02 0.622E+02 0.423E+02 0.470E+00 -.343E+01 -.512E+01 0.319E-04 -.601E-04 -.622E-04 -.380E+02 -.895E+02 -.481E+02 0.381E+02 0.896E+02 0.499E+02 0.301E+00 -.434E+00 -.180E+01 0.256E-05 -.973E-04 0.119E-04 -.197E+03 0.108E+03 0.593E+02 0.200E+03 -.110E+03 -.608E+02 -.298E+01 0.272E+01 0.121E+01 0.234E-04 0.330E-04 -.200E-04 0.434E+02 0.101E+03 0.886E+02 -.453E+02 -.102E+03 -.908E+02 0.176E+01 0.944E+00 0.180E+01 -.206E-04 0.766E-04 0.546E-04 0.650E+02 0.118E+03 -.975E+02 -.665E+02 -.118E+03 0.100E+03 0.150E+01 -.624E+00 -.257E+01 0.208E-04 -.158E-04 -.124E-03 -.627E+02 -.515E+02 0.274E+03 0.980E+02 0.466E+02 -.285E+03 -.356E+02 0.497E+01 0.112E+02 0.153E-03 -.555E-04 -.119E-04 0.112E+03 -.728E+02 -.136E+03 -.121E+03 0.731E+02 0.155E+03 0.884E+01 -.401E+00 -.188E+02 0.165E-04 -.340E-04 0.394E-04 0.779E+02 -.121E+03 0.245E+03 -.438E+02 0.115E+03 -.243E+03 -.344E+02 0.667E+01 -.206E+01 -.285E-04 -.128E-03 0.548E-04 0.250E+03 -.229E+03 -.559E+02 -.235E+03 0.263E+03 0.488E+02 -.156E+02 -.335E+02 0.723E+01 0.503E-04 -.216E-03 0.146E-03 0.381E+02 -.125E+02 0.239E+03 -.627E+02 -.955E+01 -.242E+03 0.258E+02 0.233E+02 0.359E+01 0.822E-04 -.253E-04 -.244E-04 -.248E+03 0.618E+02 -.287E+02 0.255E+03 -.618E+02 0.363E+02 -.600E+01 -.656E+00 -.767E+01 0.364E-04 -.238E-04 -.802E-04 -.796E+02 -.102E+03 0.256E+03 0.701E+02 0.676E+02 -.260E+03 0.965E+01 0.348E+02 0.453E+01 0.592E-04 -.933E-04 -.268E-04 -.300E+03 -.196E+03 -.548E+01 0.327E+03 0.187E+03 -.219E+02 -.272E+02 0.944E+01 0.267E+02 -.958E-04 -.198E-03 0.232E-04 -.145E+02 0.877E+02 -.418E+02 0.144E+02 -.895E+02 0.458E+02 -.623E+00 0.144E+01 -.349E+01 -.793E-04 -.183E-04 0.115E-04 0.909E+02 0.432E+02 -.208E+03 -.895E+02 -.603E+02 0.213E+03 -.455E+00 0.165E+02 -.529E+01 -.618E-04 0.895E-04 -.557E-04 -.605E+02 -.158E+03 0.140E+03 0.540E+02 0.162E+03 -.159E+03 0.106E+02 -.620E+01 0.209E+02 -.305E-04 0.508E-04 -.335E-04 -.465E+02 0.123E+03 0.913E+01 0.451E+02 -.123E+03 -.909E+01 0.138E+01 0.377E+00 0.251E-02 0.168E-04 0.212E-05 -.481E-04 -.841E+02 0.899E+02 -.211E+03 0.732E+02 -.953E+02 0.215E+03 0.119E+02 0.534E+01 -.352E+01 0.674E-04 -.181E-04 -.122E-03 -.743E+02 0.183E+03 0.104E+03 0.595E+02 -.183E+03 -.111E+03 0.141E+02 0.144E+01 0.638E+01 0.216E-05 0.111E-03 0.489E-04 0.465E+02 0.281E+02 -.728E+02 -.481E+02 -.308E+02 0.771E+02 0.156E+01 0.269E+01 -.425E+01 0.121E-06 0.722E-05 0.654E-05 0.116E+02 -.747E+02 -.428E+02 -.104E+02 0.795E+02 0.446E+02 -.127E+01 -.482E+01 -.177E+01 0.376E-06 -.175E-04 0.114E-04 0.463E+02 -.496E+02 0.778E+02 -.519E+02 0.531E+02 -.815E+02 0.585E+01 -.364E+01 0.377E+01 0.131E-03 -.822E-04 0.679E-04 0.292E+02 0.645E+02 -.498E+02 -.299E+02 -.668E+02 0.546E+02 0.750E+00 0.234E+01 -.482E+01 0.215E-04 0.129E-04 -.287E-04 -.331E+02 0.617E+02 0.338E+02 0.378E+02 -.636E+02 -.358E+02 -.465E+01 0.192E+01 0.197E+01 -.208E-04 0.484E-05 0.179E-04 0.520E+02 0.590E+02 0.416E+02 -.559E+02 -.608E+02 -.450E+02 0.388E+01 0.166E+01 0.331E+01 0.390E-04 0.101E-04 0.204E-04 0.738E+02 0.141E+02 0.471E+02 -.777E+02 -.135E+02 -.507E+02 0.389E+01 -.588E+00 0.365E+01 -.104E-04 0.109E-04 -.229E-04 0.589E+02 0.404E+02 -.476E+02 -.612E+02 -.421E+02 0.521E+02 0.229E+01 0.173E+01 -.450E+01 -.463E-05 0.673E-05 0.417E-04 0.557E+01 0.684E+02 0.277E+02 -.238E+01 -.724E+02 -.294E+02 -.319E+01 0.400E+01 0.172E+01 0.337E-04 -.124E-04 -.118E-04 0.672E+02 -.575E+02 0.934E+02 -.714E+02 0.610E+02 -.986E+02 0.453E+01 -.363E+01 0.550E+01 -.744E-05 -.102E-04 -.201E-04 0.115E+03 0.159E+01 -.441E+02 -.121E+03 -.342E+01 0.472E+02 0.715E+01 0.194E+01 -.320E+01 -.596E-04 -.410E-04 0.562E-04 0.124E+02 -.312E+02 0.532E+02 -.132E+02 0.318E+02 -.567E+02 -.107E+01 -.794E+00 0.285E+01 0.470E-05 0.503E-05 -.125E-05 0.100E+02 -.620E+02 -.365E+02 -.100E+02 0.639E+02 0.384E+02 -.445E-01 -.218E+01 -.178E+01 -.253E-05 0.481E-05 0.611E-05 -.138E+02 0.168E+02 -.997E+01 0.145E+02 -.168E+02 0.101E+02 -.158E+01 0.559E+00 -.161E+01 0.215E-05 -.911E-05 -.430E-05 -.775E+01 0.338E+02 0.480E+02 0.791E+01 -.351E+02 -.503E+02 -.702E+00 0.165E+01 0.237E+01 -.231E-05 -.187E-05 0.247E-05 0.277E+02 0.605E+02 -.598E+01 -.291E+02 -.621E+02 0.532E+01 0.176E+01 0.197E+01 0.108E+01 -.706E-06 -.724E-05 -.133E-04 -.160E+02 0.401E+02 -.330E+02 0.181E+02 -.412E+02 0.339E+02 -.245E+01 0.129E+01 -.113E+01 -.117E-04 -.124E-05 -.247E-04 0.867E+02 -.220E+02 -.258E+02 -.947E+02 0.249E+02 0.242E+02 0.706E+01 -.264E+01 0.142E+01 -.387E-04 0.249E-04 -.809E-05 -.204E+02 -.459E+02 -.776E+02 0.243E+02 0.507E+02 0.826E+02 -.355E+01 -.457E+01 -.468E+01 0.109E-05 0.409E-04 0.108E-04 -.425E+02 -.193E+02 0.202E+02 0.419E+02 0.205E+02 -.200E+02 -.248E+01 0.317E-01 -.886E-02 -.119E-04 0.872E-05 -.121E-04 0.927E+01 -.692E+02 -.216E+02 -.608E+01 0.706E+02 0.212E+02 0.940E+00 -.187E+01 -.134E+01 0.639E-06 0.568E-05 -.777E-05 -.179E+02 -.141E+02 -.796E+02 0.174E+02 0.145E+02 0.837E+02 0.206E+01 0.133E+00 -.439E+01 0.301E-06 0.656E-05 -.833E-05 -.968E+02 0.914E+01 -.783E+01 0.101E+03 -.982E+01 0.762E+01 -.497E+01 0.927E+00 0.442E+00 -.145E-04 -.363E-06 -.120E-04 -.279E+02 -.468E+02 0.918E+02 0.295E+02 0.500E+02 -.945E+02 -.237E+01 -.449E+01 0.443E+01 -.188E-05 -.261E-04 0.548E-05 0.712E+00 -.244E+02 -.780E+02 -.674E+00 0.245E+02 0.789E+02 -.251E+00 -.107E+01 -.383E+01 -.294E-05 0.115E-04 -.264E-05 0.181E+02 0.275E+02 -.283E+02 -.195E+02 -.275E+02 0.292E+02 -.202E+00 0.325E+01 0.640E+00 0.168E-04 -.326E-05 -.182E-04 0.508E+02 -.399E+02 -.402E+01 -.518E+02 0.400E+02 0.398E+01 0.269E+01 -.190E+01 0.193E+01 -.118E-07 0.445E-05 -.161E-05 0.125E+02 -.812E+02 0.145E+02 -.126E+02 0.859E+02 -.166E+02 0.254E+00 -.487E+01 0.209E+01 -.807E-06 -.135E-04 0.257E-05 0.506E+01 -.367E+02 -.718E+02 -.486E+01 0.374E+02 0.770E+02 -.157E+00 -.652E+00 -.530E+01 0.427E-05 -.115E-04 0.413E-04 0.624E+02 -.142E+02 0.150E+01 -.669E+02 0.119E+02 -.262E+01 0.478E+01 0.220E+01 0.109E+01 -.184E-04 -.251E-04 -.353E-06 -.285E+02 -.872E+02 0.906E+02 0.300E+02 0.938E+02 -.962E+02 -.149E+01 -.631E+01 0.541E+01 0.858E-05 -.466E-05 -.313E-04 -.328E+02 -.857E+02 -.789E+02 0.328E+02 0.918E+02 0.861E+02 0.103E+00 -.554E+01 -.667E+01 -.124E-04 -.139E-04 0.378E-04 -.452E+02 0.141E+02 0.533E+02 0.458E+02 -.143E+02 -.558E+02 -.596E+00 0.888E-01 0.288E+01 0.102E-04 0.503E-05 -.540E-07 -.726E+02 0.286E+02 -.182E+02 0.749E+02 -.297E+02 0.198E+02 -.242E+01 0.788E+00 -.171E+01 0.244E-05 -.110E-05 -.125E-04 0.346E+02 0.459E+02 0.108E+01 -.370E+02 -.471E+02 -.129E+00 0.260E+01 0.131E+01 -.943E+00 -.538E-05 0.619E-05 0.180E-05 0.403E+01 0.103E+01 0.531E+02 -.449E+01 0.468E+00 -.551E+02 0.531E+00 -.174E+01 0.236E+01 0.436E-05 0.566E-05 0.134E-04 0.315E+02 -.369E+01 -.308E+02 -.339E+02 0.585E+01 0.311E+02 0.229E+01 -.211E+01 -.499E+00 0.389E-05 -.307E-05 -.229E-04 0.158E+02 0.589E+02 -.249E+02 -.168E+02 -.616E+02 0.252E+02 0.111E+01 0.281E+01 -.358E+00 0.488E-05 0.146E-05 -.271E-04 -.264E+02 -.546E+02 -.579E+02 0.273E+02 0.607E+02 0.596E+02 -.889E+00 -.666E+01 -.177E+01 0.121E-04 0.237E-04 -.119E-04 -.763E+02 0.564E+02 -.470E+02 0.809E+02 -.596E+02 0.484E+02 -.530E+01 0.377E+01 -.165E+01 0.298E-04 -.146E-04 -.184E-04 -.722E+02 0.109E+02 0.662E+02 0.782E+02 -.898E+01 -.717E+02 -.543E+01 -.171E+01 0.500E+01 0.325E-04 0.364E-04 -.141E-04 -.364E+02 0.858E+02 -.323E+02 0.387E+02 -.925E+02 0.375E+02 -.209E+01 0.586E+01 -.453E+01 0.557E-05 0.812E-06 0.322E-04 ----------------------------------------------------------------------------------------------- 0.336E+02 -.484E+02 -.340E+02 -.284E-13 0.142E-13 0.227E-12 -.336E+02 0.484E+02 0.341E+02 0.594E-03 -.769E-03 -.311E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.75194 10.50159 5.13639 -0.121611 -0.048141 -0.063747 8.32430 7.88696 4.42027 -0.007161 -0.003953 0.013093 4.42263 9.07867 3.65901 -0.038308 -0.015718 -0.034258 19.60003 12.91657 7.06173 -0.588088 0.350615 0.433193 17.00473 11.68965 7.90999 -1.853270 -0.652387 -0.082947 17.56401 15.53813 7.03355 0.246867 -0.182630 0.020705 8.34693 9.75004 4.50231 0.087406 0.192826 0.243587 5.36552 10.67462 3.92566 0.001154 -0.166776 0.133230 11.03132 10.72410 5.62232 -1.853427 -1.038490 0.133988 13.31137 9.27505 5.07809 1.485722 2.204239 1.541112 11.48928 8.35738 7.54440 -0.225401 -0.507238 -0.402336 18.33206 11.65815 6.64504 -0.509041 -0.492388 -2.355493 19.09472 14.61651 6.34945 0.371317 -0.331708 -0.053796 18.81549 8.44968 6.28741 0.491263 0.474689 -0.320601 16.82527 6.44489 5.23113 -0.225457 0.400414 -0.318626 16.68002 7.35876 8.16251 0.006629 -0.209639 -0.030120 8.74572 10.37206 3.02498 -0.258410 0.103741 -0.176479 9.46220 10.24536 5.61820 -0.459949 -0.111225 0.271082 6.10520 11.21992 2.52961 -0.307043 0.242197 -0.455946 4.30542 11.87537 4.35649 -0.575426 0.089735 0.171946 17.60774 11.79225 5.08071 1.193130 1.303455 -0.095406 18.73817 10.05653 6.68669 0.550053 -0.590111 -0.054332 18.89667 14.34161 4.70287 0.143749 -0.055844 0.404060 20.46913 15.55472 6.55288 -0.370753 -0.233701 -0.625387 11.96300 9.33976 6.13949 -0.765218 -0.357648 0.495325 10.64651 9.14332 8.85451 0.863787 -0.641341 -0.678669 13.05915 11.29675 4.52775 4.097520 -2.067041 1.680216 17.41216 7.44987 6.56120 0.020727 0.117414 0.037425 17.76773 7.73228 9.43460 0.941947 -0.058215 0.506994 17.85286 5.18854 4.63898 -0.779075 0.646307 -0.000167 6.41804 9.93016 6.01822 -0.039659 0.002056 0.006230 7.01617 11.51287 5.49450 -0.008969 -0.038389 -0.024843 7.99542 10.82477 2.57235 0.212082 -0.131535 0.120270 8.16346 7.42056 5.40225 -0.013283 0.015448 0.040670 9.27332 7.50255 4.01915 0.023924 0.016703 -0.023910 7.52200 7.55664 3.74587 -0.037414 -0.077631 -0.050752 3.62538 9.20903 2.91163 -0.016229 -0.027947 -0.025260 3.95198 8.73543 4.59466 0.008573 0.014858 -0.006397 5.08138 8.26881 3.31055 0.005539 0.024634 -0.011702 5.52844 11.65679 1.86789 0.299415 -0.201323 0.304336 3.44702 11.61074 4.74032 0.334121 0.111514 -0.154691 11.48775 11.12031 4.25359 -1.861918 -0.128416 -0.629072 11.11925 11.91563 6.57916 -0.032119 -0.296964 0.077629 14.48061 8.85609 6.15840 -0.881960 0.551143 -1.451042 13.60768 8.43452 3.84766 -0.545773 0.352318 0.158563 10.53300 7.29618 6.98538 0.353014 0.382990 0.421284 12.73857 7.71302 8.11123 -0.301822 0.244122 -0.190473 9.73314 9.49783 8.66374 -0.927552 0.284035 -0.182262 11.12933 9.77285 9.47508 0.351381 0.249728 0.288359 14.38694 11.21478 4.65153 -2.996101 1.215523 0.177998 12.27592 11.84654 5.44156 4.129125 -0.425157 -1.746333 19.13763 12.88025 8.10152 1.498345 0.493979 -0.271242 20.70453 12.71516 6.97114 -0.979586 0.249772 0.235999 17.99161 12.48666 4.42521 -0.690094 -1.254667 1.703492 17.10354 12.01261 9.08351 -0.212857 -0.970490 -2.933983 17.05047 10.41691 7.65424 -1.551712 3.260251 1.541280 16.11128 12.30213 7.30856 1.657753 -1.860175 1.882279 17.52934 16.55152 6.59209 0.114155 -0.114243 -0.011866 17.61298 15.66970 8.12805 0.042617 -0.041419 -0.047204 16.58718 15.07308 6.80659 0.294719 -0.130248 -0.038020 19.06781 15.07981 4.10527 0.026468 0.247645 -0.167269 20.43132 16.15858 7.29424 0.082669 0.548527 0.502377 19.11388 8.35805 4.80163 -0.063565 -0.104058 0.364569 19.98790 8.02747 7.11087 -0.063679 -0.267241 -0.101886 15.55902 5.80772 5.72159 0.157530 0.065701 0.003191 16.56562 7.32783 4.02799 0.071789 -0.239475 0.320583 15.60350 8.35803 8.37731 -0.130036 0.052851 -0.179882 16.14859 5.96423 8.32409 0.081723 0.131759 -0.022346 17.90992 8.71881 9.68912 -0.034878 -0.500820 -0.040412 18.59651 7.15482 9.67951 -0.709672 0.550239 -0.268161 18.57956 5.41870 3.99029 0.530761 0.184003 -0.506821 18.13207 4.43877 5.23136 0.259543 -0.801038 0.599076 ----------------------------------------------------------------------------------- total drift: -0.016681 0.013143 0.012576 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -375.1135894305 eV energy without entropy= -375.1251852734 energy(sigma->0) = -375.11745471 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.500 0.013 2.186 2 0.672 1.507 0.017 2.197 3 0.672 1.504 0.017 2.193 4 0.669 1.464 0.013 2.146 5 0.654 1.367 0.011 2.032 6 0.669 1.486 0.017 2.172 7 0.669 0.967 0.336 1.972 8 0.674 0.969 0.325 1.969 9 0.681 0.985 0.301 1.967 10 0.684 0.862 0.172 1.718 11 0.674 0.947 0.215 1.836 12 0.669 0.944 0.330 1.943 13 0.667 0.926 0.298 1.891 14 0.670 0.945 0.266 1.880 15 0.677 0.967 0.229 1.873 16 0.680 0.981 0.237 1.899 17 1.244 2.946 0.010 4.201 18 1.240 2.972 0.006 4.217 19 1.243 2.948 0.010 4.200 20 1.245 2.943 0.010 4.199 21 1.245 2.895 0.008 4.148 22 1.234 2.977 0.004 4.215 23 1.244 2.948 0.010 4.202 24 1.248 2.944 0.011 4.203 25 0.975 2.195 0.007 3.177 26 0.967 2.236 0.015 3.218 27 1.081 1.815 0.009 2.905 28 0.975 2.184 0.006 3.164 29 0.960 2.224 0.013 3.198 30 0.966 2.252 0.015 3.233 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.146 0.006 0.000 0.153 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 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.151 0.005 0.000 0.157 41 0.153 0.006 0.000 0.159 42 0.146 0.001 0.000 0.148 43 0.147 0.001 0.000 0.148 44 0.136 0.000 0.000 0.136 45 0.144 0.001 0.000 0.145 46 0.147 0.001 0.000 0.148 47 0.148 0.001 0.000 0.148 48 0.166 0.004 0.000 0.171 49 0.164 0.004 0.000 0.168 50 0.119 0.001 0.000 0.120 51 0.121 0.002 0.000 0.123 52 0.153 0.002 0.000 0.155 53 0.152 0.002 0.000 0.154 54 0.136 0.004 0.000 0.141 55 0.139 0.001 0.000 0.140 56 0.129 0.001 0.000 0.131 57 0.137 0.001 0.000 0.138 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.156 0.006 0.000 0.162 62 0.159 0.006 0.000 0.166 63 0.149 0.001 0.000 0.150 64 0.152 0.001 0.000 0.153 65 0.150 0.001 0.000 0.151 66 0.148 0.001 0.000 0.149 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.151 69 0.157 0.004 0.000 0.162 70 0.155 0.004 0.000 0.159 71 0.165 0.004 0.000 0.170 72 0.167 0.004 0.000 0.172 -------------------------------------------------- tot 32.98 54.90 2.94 90.82 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 659.920 User time (sec): 599.612 System time (sec): 60.308 Elapsed time (sec): 659.953 Maximum memory used (kb): 1292208. Average memory used (kb): N/A Minor page faults: 346503 Major page faults: 0 Voluntary context switches: 10860