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 22:25:51 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 0.226 0.525 0.343- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.278 0.395 0.294- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.147 0.454 0.245- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.634 0.641 0.469- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.538 0.583 0.471- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.585 0.778 0.469- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.280 0.488 0.301- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.179 0.533 0.262- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.371 0.537 0.377- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.460 0.473 0.378- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.385 0.420 0.502- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.595 0.577 0.422- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.632 0.728 0.425- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.625 0.424 0.418- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.560 0.323 0.347- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.555 0.369 0.543- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.292 0.521 0.204- 33 0.98 7 1.65 18 0.320 0.508 0.372- 9 1.65 7 1.65 19 0.204 0.559 0.168- 40 0.97 8 1.68 20 0.144 0.595 0.289- 41 0.97 8 1.67 21 0.593 0.585 0.312- 54 0.98 12 1.65 22 0.615 0.502 0.446- 14 1.64 12 1.65 23 0.628 0.717 0.314- 61 0.97 13 1.68 24 0.680 0.769 0.440- 62 0.97 13 1.67 25 0.406 0.474 0.419- 10 1.74 9 1.75 11 1.76 26 0.356 0.458 0.587- 48 1.02 49 1.02 11 1.73 27 0.482 0.552 0.384- 51 1.02 50 1.02 10 1.73 28 0.580 0.372 0.436- 14 1.74 15 1.75 16 1.76 29 0.590 0.388 0.629- 69 1.02 70 1.02 16 1.72 30 0.595 0.260 0.310- 71 1.02 72 1.02 15 1.73 31 0.214 0.496 0.402- 1 1.10 32 0.234 0.576 0.367- 1 1.10 33 0.267 0.541 0.173- 17 0.98 34 0.273 0.372 0.360- 2 1.10 35 0.309 0.376 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 0.436 0.307- 3 1.10 39 0.170 0.414 0.221- 3 1.10 40 0.185 0.582 0.125- 19 0.97 41 0.115 0.582 0.315- 20 0.97 42 0.388 0.557 0.288- 9 1.49 43 0.370 0.596 0.439- 9 1.49 44 0.484 0.420 0.431- 10 1.50 45 0.462 0.455 0.281- 10 1.49 46 0.354 0.371 0.462- 11 1.49 47 0.425 0.386 0.541- 11 1.49 48 0.325 0.474 0.576- 26 1.02 49 0.372 0.488 0.631- 26 1.02 50 0.505 0.567 0.338- 27 1.02 51 0.488 0.575 0.444- 27 1.02 52 0.630 0.642 0.543- 4 1.10 53 0.669 0.622 0.457- 4 1.10 54 0.605 0.628 0.290- 21 0.98 55 0.538 0.573 0.543- 5 1.10 56 0.516 0.546 0.439- 5 1.10 57 0.523 0.633 0.460- 5 1.10 58 0.584 0.828 0.440- 6 1.10 59 0.587 0.784 0.542- 6 1.10 60 0.552 0.754 0.454- 6 1.10 61 0.636 0.754 0.276- 23 0.97 62 0.680 0.804 0.485- 24 0.97 63 0.637 0.419 0.321- 14 1.50 64 0.664 0.404 0.473- 14 1.49 65 0.519 0.291 0.380- 15 1.49 66 0.552 0.366 0.268- 15 1.49 67 0.518 0.418 0.549- 16 1.49 68 0.538 0.300 0.554- 16 1.49 69 0.597 0.436 0.644- 29 1.02 70 0.618 0.359 0.643- 29 1.02 71 0.620 0.271 0.266- 30 1.02 72 0.605 0.223 0.351- 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) 0.225723780 0.524903910 0.343261200 0.277689430 0.394740590 0.294400720 0.147491060 0.453701400 0.244510280 0.634473030 0.640900360 0.469444750 0.537880510 0.583203890 0.470537130 0.584530500 0.777987420 0.469291580 0.279664920 0.487938800 0.301410520 0.179017640 0.533429100 0.262291520 0.371108080 0.537116180 0.377476890 0.460302740 0.472684690 0.378279900 0.385468430 0.420022660 0.501911620 0.594980660 0.577059170 0.421509510 0.632105010 0.727536130 0.424576120 0.625293010 0.424442760 0.417889400 0.560400050 0.323051510 0.347497110 0.555303400 0.368955120 0.542531320 0.292288810 0.521152780 0.203671230 0.319608720 0.508206110 0.372429960 0.203521220 0.559221900 0.167987470 0.143672400 0.594597430 0.289119930 0.592714830 0.585338200 0.311863080 0.614665890 0.502300060 0.445780160 0.627784730 0.716804310 0.314125300 0.679751980 0.768893270 0.440253200 0.405854190 0.474209220 0.419112300 0.356355280 0.457856550 0.587318020 0.482274720 0.552419020 0.384465950 0.579956680 0.372246210 0.436004130 0.590496690 0.387704820 0.629459620 0.595451320 0.260354820 0.310236310 0.214105060 0.496311310 0.401768760 0.233537420 0.575742770 0.367463750 0.266706060 0.541138870 0.172930070 0.272533710 0.371807160 0.360288940 0.309415280 0.375768900 0.267602880 0.250913330 0.377644660 0.249687780 0.120968720 0.459862310 0.194461880 0.131958190 0.435936240 0.306680970 0.169898710 0.413902810 0.220884000 0.185043680 0.582333810 0.124746380 0.115295340 0.582219610 0.315228290 0.387506650 0.557104830 0.287542260 0.369976820 0.596002300 0.438568020 0.484312740 0.420255310 0.430896070 0.462402720 0.455359140 0.281461050 0.353983020 0.370853090 0.461653210 0.424935680 0.385788400 0.541229140 0.324732200 0.474316250 0.576384560 0.372379410 0.488220800 0.631350850 0.505133110 0.567332870 0.338404150 0.488091280 0.574542490 0.444428360 0.630333350 0.642440290 0.542520060 0.668533760 0.622074940 0.456984270 0.605014070 0.627700530 0.290060580 0.538061250 0.573228560 0.542684100 0.515799770 0.546258130 0.438760670 0.523459720 0.633177650 0.459720540 0.583784620 0.828426480 0.439919780 0.586595290 0.783512190 0.542222180 0.552468840 0.753819890 0.454091000 0.635836630 0.754179120 0.276172170 0.680080880 0.803943530 0.484869430 0.636839020 0.419376270 0.321158280 0.664469970 0.404056630 0.472673300 0.518630660 0.291014980 0.380388060 0.552244220 0.365900270 0.267920260 0.518114380 0.418345340 0.548689850 0.538080600 0.299553550 0.554216490 0.597082810 0.436296200 0.644423040 0.617510440 0.358595950 0.642549460 0.620071110 0.271403880 0.265989420 0.605007620 0.222576270 0.351487590 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) 0.22572378 0.52490391 0.34326120 0.27768943 0.39474059 0.29440072 0.14749106 0.45370140 0.24451028 0.63447303 0.64090036 0.46944475 0.53788051 0.58320389 0.47053713 0.58453050 0.77798742 0.46929158 0.27966492 0.48793880 0.30141052 0.17901764 0.53342910 0.26229152 0.37110808 0.53711618 0.37747689 0.46030274 0.47268469 0.37827990 0.38546843 0.42002266 0.50191162 0.59498066 0.57705917 0.42150951 0.63210501 0.72753613 0.42457612 0.62529301 0.42444276 0.41788940 0.56040005 0.32305151 0.34749711 0.55530340 0.36895512 0.54253132 0.29228881 0.52115278 0.20367123 0.31960872 0.50820611 0.37242996 0.20352122 0.55922190 0.16798747 0.14367240 0.59459743 0.28911993 0.59271483 0.58533820 0.31186308 0.61466589 0.50230006 0.44578016 0.62778473 0.71680431 0.31412530 0.67975198 0.76889327 0.44025320 0.40585419 0.47420922 0.41911230 0.35635528 0.45785655 0.58731802 0.48227472 0.55241902 0.38446595 0.57995668 0.37224621 0.43600413 0.59049669 0.38770482 0.62945962 0.59545132 0.26035482 0.31023631 0.21410506 0.49631131 0.40176876 0.23353742 0.57574277 0.36746375 0.26670606 0.54113887 0.17293007 0.27253371 0.37180716 0.36028894 0.30941528 0.37576890 0.26760288 0.25091333 0.37764466 0.24968778 0.12096872 0.45986231 0.19446188 0.13195819 0.43593624 0.30668097 0.16989871 0.41390281 0.22088400 0.18504368 0.58233381 0.12474638 0.11529534 0.58221961 0.31522829 0.38750665 0.55710483 0.28754226 0.36997682 0.59600230 0.43856802 0.48431274 0.42025531 0.43089607 0.46240272 0.45535914 0.28146105 0.35398302 0.37085309 0.46165321 0.42493568 0.38578840 0.54122914 0.32473220 0.47431625 0.57638456 0.37237941 0.48822080 0.63135085 0.50513311 0.56733287 0.33840415 0.48809128 0.57454249 0.44442836 0.63033335 0.64244029 0.54252006 0.66853376 0.62207494 0.45698427 0.60501407 0.62770053 0.29006058 0.53806125 0.57322856 0.54268410 0.51579977 0.54625813 0.43876067 0.52345972 0.63317765 0.45972054 0.58378462 0.82842648 0.43991978 0.58659529 0.78351219 0.54222218 0.55246884 0.75381989 0.45409100 0.63583663 0.75417912 0.27617217 0.68008088 0.80394353 0.48486943 0.63683902 0.41937627 0.32115828 0.66446997 0.40405663 0.47267330 0.51863066 0.29101498 0.38038806 0.55224422 0.36590027 0.26792026 0.51811438 0.41834534 0.54868985 0.53808060 0.29955355 0.55421649 0.59708281 0.43629620 0.64442304 0.61751044 0.35859595 0.64254946 0.62007111 0.27140388 0.26598942 0.60500762 0.22257627 0.35148759 position of ions in cartesian coordinates (Angst): 6.77171340 10.49807820 5.14891800 8.33068290 7.89481180 4.41601080 4.42473180 9.07402800 3.66765420 19.03419090 12.81800720 7.04167125 16.13641530 11.66407780 7.05805695 17.53591500 15.55974840 7.03937370 8.38994760 9.75877600 4.52115780 5.37052920 10.66858200 3.93437280 11.13324240 10.74232360 5.66215335 13.80908220 9.45369380 5.67419850 11.56405290 8.40045320 7.52867430 17.84941980 11.54118340 6.32264265 18.96315030 14.55072260 6.36864180 18.75879030 8.48885520 6.26834100 16.81200150 6.46103020 5.21245665 16.65910200 7.37910240 8.13796980 8.76866430 10.42305560 3.05506845 9.58826160 10.16412220 5.58644940 6.10563660 11.18443800 2.51981205 4.31017200 11.89194860 4.33679895 17.78144490 11.70676400 4.67794620 18.43997670 10.04600120 6.68670240 18.83354190 14.33608620 4.71187950 20.39255940 15.37786540 6.60379800 12.17562570 9.48418440 6.28668450 10.69065840 9.15713100 8.80977030 14.46824160 11.04838040 5.76698925 17.39870040 7.44492420 6.54006195 17.71490070 7.75409640 9.44189430 17.86353960 5.20709640 4.65354465 6.42315180 9.92622620 6.02653140 7.00612260 11.51485540 5.51195625 8.00118180 10.82277740 2.59395105 8.17601130 7.43614320 5.40433410 9.28245840 7.51537800 4.01404320 7.52739990 7.55289320 3.74531670 3.62906160 9.19724620 2.91692820 3.95874570 8.71872480 4.60021455 5.09696130 8.27805620 3.31326000 5.55131040 11.64667620 1.87119570 3.45886020 11.64439220 4.72842435 11.62519950 11.14209660 4.31313390 11.09930460 11.92004600 6.57852030 14.52938220 8.40510620 6.46344105 13.87208160 9.10718280 4.22191575 10.61949060 7.41706180 6.92479815 12.74807040 7.71576800 8.11843710 9.74196600 9.48632500 8.64576840 11.17138230 9.76441600 9.47026275 15.15399330 11.34665740 5.07606225 14.64273840 11.49084980 6.66642540 18.91000050 12.84880580 8.13780090 20.05601280 12.44149880 6.85476405 18.15042210 12.55401060 4.35090870 16.14183750 11.46457120 8.14026150 15.47399310 10.92516260 6.58141005 15.70379160 12.66355300 6.89580810 17.51353860 16.56852960 6.59879670 17.59785870 15.67024380 8.13333270 16.57406520 15.07639780 6.81136500 19.07509890 15.08358240 4.14258255 20.40242640 16.07887060 7.27304145 19.10517060 8.38752540 4.81737420 19.93409910 8.08113260 7.09009950 15.55891980 5.82029960 5.70582090 16.56732660 7.31800540 4.01880390 15.54343140 8.36690680 8.23034775 16.14241800 5.99107100 8.31324735 17.91248430 8.72592400 9.66634560 18.52531320 7.17191900 9.63824190 18.60213330 5.42807760 3.98984130 18.15022860 4.45152540 5.27231385 -------------------------------------------------------------------------------------------------------- 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 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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 2391 Maximum index for augmentation-charges 1425 (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) : 0.1456162E+04 (-0.4435391E+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 = 15891.71124892 -Hartree energ DENC = -21395.54464111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.79792222 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02616897 eigenvalues EBANDS = -1111.62678209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1456.16153116 eV energy without entropy = 1456.18770013 energy(sigma->0) = 1456.17025415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1215888E+04 (-0.1142452E+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 = 15891.71124892 -Hartree energ DENC = -21395.54464111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.79792222 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04425823 eigenvalues EBANDS = -2327.58556901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 240.27317143 eV energy without entropy = 240.22891320 energy(sigma->0) = 240.25841869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5979831E+03 (-0.5937250E+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 = 15891.71124892 -Hartree energ DENC = -21395.54464111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.79792222 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2925.53604732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.70996929 eV energy without entropy = -357.72156510 energy(sigma->0) = -357.71383456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7181022E+02 (-0.7149231E+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 = 15891.71124892 -Hartree energ DENC = -21395.54464111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.79792222 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01541992 eigenvalues EBANDS = -2997.35008713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.52018500 eV energy without entropy = -429.53560492 energy(sigma->0) = -429.52532497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1595372E+01 (-0.1592019E+01) number of electron 184.0000017 magnetization augmentation part 8.2979445 magnetization Broyden mixing: rms(total) = 0.42743E+01 rms(broyden)= 0.42719E+01 rms(prec ) = 0.44346E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -21395.54464111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.79792222 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01675192 eigenvalues EBANDS = -2998.94679125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.11555712 eV energy without entropy = -431.13230904 energy(sigma->0) = -431.12114109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4615352E+02 (-0.1487011E+02) number of electron 184.0000013 magnetization augmentation part 6.4030888 magnetization Broyden mixing: rms(total) = 0.20956E+01 rms(broyden)= 0.20949E+01 rms(prec ) = 0.21335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1522 1.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -21825.51467446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.92144589 PAW double counting = 10140.26561847 -9994.79035344 entropy T*S EENTRO = 0.01162726 eigenvalues EBANDS = -2542.80865741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.96203917 eV energy without entropy = -384.97366643 energy(sigma->0) = -384.96591492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3474846E+01 (-0.1286650E+01) number of electron 184.0000012 magnetization augmentation part 6.1054668 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 1.2819 1.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -21969.25039396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.03370475 PAW double counting = 15117.50492500 -14972.76678319 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2402.97319612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.48719320 eV energy without entropy = -381.49878901 energy(sigma->0) = -381.49105847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1401982E+01 (-0.1862699E+00) number of electron 184.0000012 magnetization augmentation part 6.1988637 magnetization Broyden mixing: rms(total) = 0.42795E+00 rms(broyden)= 0.42791E+00 rms(prec ) = 0.44648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 2.3074 1.0887 1.0887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22042.84050963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.88145535 PAW double counting = 17313.23175158 -17168.71414552 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2331.60831378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08521167 eV energy without entropy = -380.09680748 energy(sigma->0) = -380.08907694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5756504E+00 (-0.5768430E-01) number of electron 184.0000012 magnetization augmentation part 6.1674487 magnetization Broyden mixing: rms(total) = 0.88385E-01 rms(broyden)= 0.88330E-01 rms(prec ) = 0.10875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 2.2706 1.0551 1.0551 1.3529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22131.22084773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17389505 PAW double counting = 19029.43821796 -18885.24409519 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2246.62128166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.50956123 eV energy without entropy = -379.52115704 energy(sigma->0) = -379.51342650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5364514E-01 (-0.1024554E-01) number of electron 184.0000012 magnetization augmentation part 6.1573879 magnetization Broyden mixing: rms(total) = 0.64068E-01 rms(broyden)= 0.64051E-01 rms(prec ) = 0.80464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 2.1611 1.1272 1.1272 0.8971 1.7201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22154.60595221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66333684 PAW double counting = 19052.22748878 -18907.96806442 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2223.73727541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.45591609 eV energy without entropy = -379.46751190 energy(sigma->0) = -379.45978136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3002698E-01 (-0.1820761E-02) number of electron 184.0000012 magnetization augmentation part 6.1607201 magnetization Broyden mixing: rms(total) = 0.33235E-01 rms(broyden)= 0.33229E-01 rms(prec ) = 0.50264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 2.3544 2.3544 1.1064 1.1064 0.9995 0.9995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22173.52567654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94503102 PAW double counting = 19047.36823813 -18903.03513625 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2205.14289580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.42588911 eV energy without entropy = -379.43748492 energy(sigma->0) = -379.42975438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1925459E-01 (-0.1587528E-02) number of electron 184.0000012 magnetization augmentation part 6.1573565 magnetization Broyden mixing: rms(total) = 0.20162E-01 rms(broyden)= 0.20157E-01 rms(prec ) = 0.32738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5610 3.0608 2.5218 0.9526 1.1315 1.1315 1.0645 1.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22197.50369417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.36289414 PAW double counting = 19056.83553024 -18912.46085658 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2181.60505848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.40663452 eV energy without entropy = -379.41823033 energy(sigma->0) = -379.41049979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5499153E-03 (-0.1639291E-02) number of electron 184.0000012 magnetization augmentation part 6.1535428 magnetization Broyden mixing: rms(total) = 0.14433E-01 rms(broyden)= 0.14427E-01 rms(prec ) = 0.21763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5602 3.3317 2.4885 1.3580 1.3580 1.0300 1.0300 0.9426 0.9426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22216.22820442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.59538328 PAW double counting = 19031.48745635 -18887.08510326 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2163.14016690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.40608461 eV energy without entropy = -379.41768042 energy(sigma->0) = -379.40994988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1277030E-01 (-0.8853844E-03) number of electron 184.0000012 magnetization augmentation part 6.1514530 magnetization Broyden mixing: rms(total) = 0.12756E-01 rms(broyden)= 0.12747E-01 rms(prec ) = 0.16685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6253 3.7858 2.4584 1.8527 1.1509 1.1509 0.9323 0.9762 1.1601 1.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22227.42623015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.67624727 PAW double counting = 19015.74856159 -18871.34200447 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2152.03997948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.41885491 eV energy without entropy = -379.43045072 energy(sigma->0) = -379.42272018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9768976E-02 (-0.3251388E-03) number of electron 184.0000012 magnetization augmentation part 6.1525306 magnetization Broyden mixing: rms(total) = 0.55906E-02 rms(broyden)= 0.55862E-02 rms(prec ) = 0.85464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7603 5.2160 2.4916 2.4916 1.1172 1.1172 1.1144 1.1144 1.0635 0.9386 0.9386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22235.50610643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.72169311 PAW double counting = 19008.33239334 -18863.92132025 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2144.01983398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.42862388 eV energy without entropy = -379.44021969 energy(sigma->0) = -379.43248915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8387612E-02 (-0.1217155E-03) number of electron 184.0000012 magnetization augmentation part 6.1528416 magnetization Broyden mixing: rms(total) = 0.54543E-02 rms(broyden)= 0.54529E-02 rms(prec ) = 0.67164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7819 5.8975 2.7244 2.4089 1.1286 1.1286 1.1374 1.1374 1.1166 1.1166 0.9874 0.8175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22240.97208520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.73949410 PAW double counting = 19005.36952594 -18860.95489957 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2138.58359709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.43701149 eV energy without entropy = -379.44860730 energy(sigma->0) = -379.44087676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6322049E-02 (-0.9414586E-04) number of electron 184.0000012 magnetization augmentation part 6.1529106 magnetization Broyden mixing: rms(total) = 0.41839E-02 rms(broyden)= 0.41816E-02 rms(prec ) = 0.50851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7229 5.9511 2.8316 2.4265 1.2121 1.2121 1.0941 1.0941 1.1016 1.1016 1.0716 0.7889 0.7889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22242.58562248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.73834787 PAW double counting = 19007.55197975 -18863.13661961 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2136.97596940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.44333354 eV energy without entropy = -379.45492935 energy(sigma->0) = -379.44719881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5745887E-02 (-0.3559268E-04) number of electron 184.0000012 magnetization augmentation part 6.1519019 magnetization Broyden mixing: rms(total) = 0.34347E-02 rms(broyden)= 0.34338E-02 rms(prec ) = 0.40758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8593 6.7788 3.5081 2.3381 2.3381 1.0137 1.0137 1.2017 1.2017 0.9076 0.9102 0.9102 1.0246 1.0246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22243.33722053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.73836955 PAW double counting = 19014.85228514 -18870.43987628 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2136.22718763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.44907943 eV energy without entropy = -379.46067524 energy(sigma->0) = -379.45294470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6646079E-02 (-0.4921730E-04) number of electron 184.0000012 magnetization augmentation part 6.1519412 magnetization Broyden mixing: rms(total) = 0.20217E-02 rms(broyden)= 0.20214E-02 rms(prec ) = 0.23184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8860 7.3397 3.8469 2.4543 2.4543 1.1889 1.1284 1.1284 0.9569 0.9102 0.9102 1.0321 1.0321 1.0106 1.0106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.36551649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.72725221 PAW double counting = 19021.77953895 -18877.36599356 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2135.19555695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.45572551 eV energy without entropy = -379.46732132 energy(sigma->0) = -379.45959078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1939662E-02 (-0.1590349E-04) number of electron 184.0000012 magnetization augmentation part 6.1522031 magnetization Broyden mixing: rms(total) = 0.11760E-02 rms(broyden)= 0.11750E-02 rms(prec ) = 0.13929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8828 7.7317 4.0897 2.4851 2.4851 1.0362 1.0362 1.2485 1.2485 1.0444 1.0444 1.0932 1.0932 0.8841 0.8606 0.8606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.54887023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.72323962 PAW double counting = 19020.58784551 -18876.17343600 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2135.01099441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.45766517 eV energy without entropy = -379.46926098 energy(sigma->0) = -379.46153044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.9689843E-03 (-0.2762310E-05) number of electron 184.0000012 magnetization augmentation part 6.1522113 magnetization Broyden mixing: rms(total) = 0.69321E-03 rms(broyden)= 0.69305E-03 rms(prec ) = 0.86603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9371 8.1126 4.4988 2.6102 2.6102 1.9289 1.0315 1.0315 1.0237 1.0237 1.1789 1.1789 1.0163 1.0163 0.8987 0.9166 0.9166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.61274309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.72061816 PAW double counting = 19019.49223947 -18875.07767506 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2134.94562396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.45863416 eV energy without entropy = -379.47022997 energy(sigma->0) = -379.46249943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8501920E-03 (-0.4500335E-05) number of electron 184.0000012 magnetization augmentation part 6.1522827 magnetization Broyden mixing: rms(total) = 0.42548E-03 rms(broyden)= 0.42511E-03 rms(prec ) = 0.52699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9493 8.1540 5.1975 2.7217 2.5973 2.1582 1.0237 1.0237 1.2385 1.2385 1.0623 1.0623 1.0179 1.0179 0.8939 0.8939 0.9184 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.66595459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.71920297 PAW double counting = 19017.93078353 -18873.51605429 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2134.89201229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.45948435 eV energy without entropy = -379.47108016 energy(sigma->0) = -379.46334962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2752674E-03 (-0.6494339E-06) number of electron 184.0000012 magnetization augmentation part 6.1522694 magnetization Broyden mixing: rms(total) = 0.27705E-03 rms(broyden)= 0.27702E-03 rms(prec ) = 0.35172E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9793 8.4958 5.3527 3.1629 2.5707 2.2795 1.0458 1.0458 1.2854 1.2854 1.3004 1.0132 1.0132 1.0585 1.0585 0.9062 0.9062 0.9232 0.9232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.69110638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.71923747 PAW double counting = 19017.87484409 -18873.46039708 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2134.86688805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.45975961 eV energy without entropy = -379.47135543 energy(sigma->0) = -379.46362488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1951482E-03 (-0.9278707E-06) number of electron 184.0000012 magnetization augmentation part 6.1522938 magnetization Broyden mixing: rms(total) = 0.38858E-03 rms(broyden)= 0.38848E-03 rms(prec ) = 0.41699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9531 8.4763 5.6472 3.1695 2.4960 2.3764 1.5692 1.0235 1.0235 1.0142 1.0142 1.1570 1.1570 1.1523 1.1523 1.0626 0.9165 0.9165 0.8929 0.8929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.73716778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.71951509 PAW double counting = 19017.68795016 -18873.27355596 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2134.82124660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.45995476 eV energy without entropy = -379.47155057 energy(sigma->0) = -379.46382003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4943901E-04 (-0.2523987E-06) number of electron 184.0000012 magnetization augmentation part 6.1522783 magnetization Broyden mixing: rms(total) = 0.27510E-03 rms(broyden)= 0.27507E-03 rms(prec ) = 0.29780E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9724 8.6025 5.8088 3.4318 2.4553 2.4553 1.6573 1.3675 1.3675 1.0473 1.0473 1.2676 1.2676 1.0027 1.0027 1.0511 1.0511 0.8854 0.8854 0.8964 0.8964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.74584374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.71964271 PAW double counting = 19018.05850452 -18873.64419991 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2134.81265811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.46000420 eV energy without entropy = -379.47160001 energy(sigma->0) = -379.46386947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5102018E-04 (-0.5174469E-06) number of electron 184.0000012 magnetization augmentation part 6.1521939 magnetization Broyden mixing: rms(total) = 0.25391E-03 rms(broyden)= 0.25370E-03 rms(prec ) = 0.26807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9386 8.6924 5.9623 3.6800 2.5396 2.1978 2.0401 1.0407 1.0407 1.2417 1.2417 1.2738 1.2738 1.0221 1.0221 1.0412 1.0412 0.9268 0.9268 0.8825 0.8825 0.7417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.75668821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.71992016 PAW double counting = 19018.28105450 -18873.86679746 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2134.80209455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.46005522 eV energy without entropy = -379.47165103 energy(sigma->0) = -379.46392049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1319148E-04 (-0.1321351E-06) number of electron 184.0000012 magnetization augmentation part 6.1521963 magnetization Broyden mixing: rms(total) = 0.23454E-03 rms(broyden)= 0.23452E-03 rms(prec ) = 0.24592E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9330 8.6827 6.1775 3.8106 2.4690 2.4690 2.1709 1.1737 1.1737 1.0538 1.0538 1.3198 1.3198 1.0405 1.0405 1.0060 1.0060 1.0381 1.0381 0.8823 0.8823 0.8803 0.8375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.75582248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.71968440 PAW double counting = 19018.16771626 -18873.75335746 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2134.80283947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.46006841 eV energy without entropy = -379.47166422 energy(sigma->0) = -379.46393368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1040906E-04 (-0.6805768E-07) number of electron 184.0000012 magnetization augmentation part 6.1522231 magnetization Broyden mixing: rms(total) = 0.97898E-04 rms(broyden)= 0.97843E-04 rms(prec ) = 0.10733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9732 8.6731 6.6450 4.3145 2.7429 2.4773 2.1122 1.3503 1.3503 1.0558 1.0558 1.2347 1.2347 1.2458 1.2458 1.0074 1.0074 1.0759 1.0759 0.8836 0.8836 0.9511 0.8801 0.8801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.75737182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.71961065 PAW double counting = 19018.11109330 -18873.69669585 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2134.80126543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.46007882 eV energy without entropy = -379.47167463 energy(sigma->0) = -379.46394409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1452693E-04 (-0.9687323E-07) number of electron 184.0000012 magnetization augmentation part 6.1522304 magnetization Broyden mixing: rms(total) = 0.84786E-04 rms(broyden)= 0.84696E-04 rms(prec ) = 0.90097E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9599 8.6668 6.9352 4.4700 2.8992 2.4637 2.1530 1.1986 1.1986 1.4916 1.4095 1.4095 1.0474 1.0474 1.2406 1.0099 1.0099 1.0298 1.0298 0.9348 0.9348 0.8669 0.8669 0.9027 0.8206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.76359335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.71967477 PAW double counting = 19018.03867724 -18873.62428638 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2134.79511597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.46009335 eV energy without entropy = -379.47168916 energy(sigma->0) = -379.46395862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5332551E-05 (-0.2349357E-07) number of electron 184.0000012 magnetization augmentation part 6.1522304 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15891.71124892 -Hartree energ DENC = -22244.76298677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.71958493 PAW double counting = 19018.05469264 -18873.64026222 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2134.79567758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.46009868 eV energy without entropy = -379.47169449 energy(sigma->0) = -379.46396395 -------------------------------------------------------------------------------------------------------- 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 -57.5622 2 -57.3984 3 -57.9484 4 -57.5034 5 -56.9007 6 -57.9475 7 -93.0378 8 -93.5031 9 -92.9968 10 -92.7908 11 -92.7370 12 -93.0925 13 -93.4928 14 -93.1557 15 -92.8375 16 -92.8593 17 -79.3400 18 -79.6684 19 -80.4111 20 -80.2287 21 -79.6140 22 -79.8060 23 -80.4576 24 -80.2226 25 -71.8740 26 -72.2199 27 -72.3459 28 -71.9831 29 -72.3992 30 -72.2954 31 -41.6763 32 -41.5834 33 -43.3840 34 -41.1936 35 -41.1482 36 -41.2537 37 -41.7455 38 -41.7813 39 -41.7169 40 -44.7319 41 -44.6701 42 -39.6710 43 -39.6935 44 -39.8877 45 -39.6388 46 -39.6746 47 -39.7922 48 -42.9099 49 -42.9285 50 -43.3464 51 -44.4194 52 -41.6177 53 -41.5326 54 -43.6203 55 -41.1358 56 -43.1014 57 -41.5864 58 -41.7451 59 -41.7723 60 -41.7196 61 -44.7822 62 -44.6670 63 -39.9399 64 -39.8750 65 -39.8579 66 -39.8562 67 -39.7959 68 -39.8810 69 -43.0942 70 -43.1013 71 -43.0126 72 -43.0268 E-fermi : -4.0163 XC(G=0): -1.0121 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0115 2.00000 2 -24.9866 2.00000 3 -24.4558 2.00000 4 -24.4309 2.00000 5 -24.2066 2.00000 6 -24.0269 2.00000 7 -23.6886 2.00000 8 -23.4942 2.00000 9 -22.3067 2.00000 10 -20.6082 2.00000 11 -20.4108 2.00000 12 -20.3851 2.00000 13 -19.6061 2.00000 14 -19.5671 2.00000 15 -17.2070 2.00000 16 -17.1900 2.00000 17 -16.6878 2.00000 18 -16.6739 2.00000 19 -16.3362 2.00000 20 -16.2495 2.00000 21 -13.7895 2.00000 22 -13.5671 2.00000 23 -13.3678 2.00000 24 -13.1973 2.00000 25 -12.8833 2.00000 26 -12.8364 2.00000 27 -12.5999 2.00000 28 -12.4963 2.00000 29 -12.4751 2.00000 30 -12.2165 2.00000 31 -12.0467 2.00000 32 -11.7625 2.00000 33 -11.6115 2.00000 34 -11.4998 2.00000 35 -11.4158 2.00000 36 -11.3240 2.00000 37 -10.6304 2.00000 38 -10.5378 2.00000 39 -10.1937 2.00000 40 -10.1662 2.00000 41 -9.9971 2.00000 42 -9.8972 2.00000 43 -9.8635 2.00000 44 -9.8078 2.00000 45 -9.7598 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98 -0.0701 -0.00000 99 -0.0320 -0.00000 100 0.0320 -0.00000 101 0.1684 -0.00000 102 0.2318 -0.00000 103 0.2756 -0.00000 104 0.3314 -0.00000 105 0.3741 -0.00000 106 0.4258 -0.00000 107 0.5356 -0.00000 108 0.5682 -0.00000 109 0.5852 -0.00000 110 0.6255 -0.00000 111 0.6734 -0.00000 112 0.6878 -0.00000 113 0.7182 -0.00000 114 0.7290 -0.00000 115 0.7619 -0.00000 116 0.7984 -0.00000 117 0.8105 -0.00000 118 0.8479 -0.00000 119 0.8744 -0.00000 120 0.9017 -0.00000 121 0.9239 -0.00000 122 0.9551 -0.00000 123 0.9813 -0.00000 124 1.0682 -0.00000 125 1.0808 -0.00000 126 1.0988 -0.00000 127 1.1140 -0.00000 128 1.1562 -0.00000 129 1.1650 -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 10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.002 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4816.71321 4996.79802 6078.18729 795.95668 -466.55296 1172.28259 Hartree 6724.88401 7153.74225 8366.13841 687.03536 -398.44342 1094.89621 E(xc) -724.65069 -725.53934 -725.11789 0.32477 -0.24418 0.27842 Local -13527.72458-14142.74560-16413.22951 -1477.61586 841.58561 -2266.04532 n-local -65.94622 -62.49629 -64.80067 -1.15053 -1.14982 -2.40394 augment 10.85109 10.12927 10.04623 -0.24748 1.54492 -0.00558 Kinetic 2756.01993 2748.58464 2731.28920 -1.61614 25.63735 10.57186 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 2.9095048 -8.7643141 -4.7241882 2.6867960 2.3775070 9.5742450 in kB 0.5179492 -1.5602206 -0.8409986 0.4783026 0.4232431 1.7044043 external PRESSURE = -0.6277567 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.004285 0.005282 0.017821 5.37053 10.66858 3.93437 0.009616 -0.005747 -0.010998 11.13324 10.74232 5.66215 0.051284 -0.049805 -0.056072 13.80908 9.45369 5.67420 -0.889845 -0.124703 -0.651220 11.56405 8.40045 7.52867 0.014330 0.026436 -0.096663 17.84942 11.54118 6.32264 -0.133185 0.298651 0.715267 18.96315 14.55072 6.36864 0.031050 -0.058803 0.070133 18.75879 8.48886 6.26834 0.005189 0.045594 -0.008074 16.81200 6.46103 5.21246 0.028568 -0.089064 -0.033695 16.65910 7.37910 8.13797 -0.108969 -0.003559 -0.117161 8.76866 10.42306 3.05507 -0.014765 -0.009006 -0.009988 9.58826 10.16412 5.58645 -0.014681 0.020763 0.000806 6.10564 11.18444 2.51981 -0.012152 0.024357 -0.008115 4.31017 11.89195 4.33680 -0.009064 -0.018832 0.012571 17.78144 11.70676 4.67795 -0.151700 -0.068348 -0.097088 18.43998 10.04600 6.68670 0.011442 -0.073074 -0.034679 18.83354 14.33609 4.71188 -0.011635 -0.016165 -0.043147 20.39256 15.37787 6.60380 -0.000639 0.025229 -0.010877 12.17563 9.48418 6.28668 0.032115 -0.033965 0.130391 10.69066 9.15713 8.80977 -0.003838 0.022346 0.011905 14.46824 11.04838 5.76699 -5.829546 -1.686354 -4.294088 17.39870 7.44492 6.54006 0.019052 0.020722 0.133850 17.71490 7.75410 9.44189 0.137467 -0.008730 0.050368 17.86354 5.20710 4.65354 -0.030374 0.017552 0.007574 6.42315 9.92623 6.02653 0.003121 0.000331 -0.009141 7.00612 11.51486 5.51196 0.006641 -0.000919 -0.006434 8.00118 10.82278 2.59395 0.008045 -0.001811 -0.003612 8.17601 7.43614 5.40433 0.000878 -0.004768 -0.006959 9.28246 7.51538 4.01404 0.000716 -0.007678 0.005483 7.52740 7.55289 3.74532 0.001288 0.000845 0.006542 3.62906 9.19725 2.91693 -0.000735 0.004333 -0.000785 3.95875 8.71872 4.60021 -0.002688 0.001514 0.003180 5.09696 8.27806 3.31326 0.000611 -0.002057 0.000967 5.55131 11.64668 1.87120 -0.000082 -0.002111 0.007920 3.45886 11.64439 4.72842 0.006924 -0.003386 0.000324 11.62520 11.14210 4.31313 -0.024761 0.007332 0.021448 11.09930 11.92005 6.57852 0.003150 0.001207 0.001757 14.52938 8.40511 6.46344 -0.048266 0.198142 -0.105340 13.87208 9.10718 4.22192 0.062451 -0.083455 0.011805 10.61949 7.41706 6.92480 -0.002316 -0.006137 0.020543 12.74807 7.71577 8.11844 0.013514 -0.012206 0.000792 9.74197 9.48633 8.64577 -0.005307 -0.007804 0.004549 11.17138 9.76442 9.47026 -0.014020 -0.006335 -0.001204 15.15399 11.34666 5.07606 -0.277145 0.213752 -0.194880 14.64274 11.49085 6.66643 -3.333599 1.304936 -0.664187 18.91000 12.84881 8.13780 -0.032752 -0.024296 -0.032741 20.05601 12.44150 6.85476 0.057668 0.053967 0.000035 18.15042 12.55401 4.35091 0.006494 0.046078 -0.012198 16.14184 11.46457 8.14026 0.367450 0.212192 0.226498 15.47399 10.92516 6.58141 4.351463 -1.797110 1.400052 15.70379 12.66355 6.89581 0.237580 0.130406 0.086543 17.51354 16.56853 6.59880 -0.002818 0.003634 -0.001428 17.59786 15.67024 8.13333 -0.000500 -0.004017 0.002461 16.57407 15.07640 6.81136 0.000668 -0.001609 0.005556 19.07510 15.08358 4.14258 0.001217 0.003239 -0.006629 20.40243 16.07887 7.27304 -0.003025 0.000841 -0.004031 19.10517 8.38753 4.81737 -0.002084 -0.004566 0.000123 19.93410 8.08113 7.09010 0.003847 -0.004587 0.012734 15.55892 5.82030 5.70582 0.012148 0.004075 -0.003933 16.56733 7.31801 4.01880 -0.000934 0.010863 0.005699 15.54343 8.36691 8.23035 0.137069 -0.056915 0.156820 16.14242 5.99107 8.31325 0.006203 -0.006710 0.017129 17.91248 8.72592 9.66635 -0.010043 0.019608 0.015857 18.52531 7.17192 9.63824 0.027808 -0.009931 0.028896 18.60213 5.42808 3.98984 -0.003909 0.001114 -0.004237 18.15023 4.45153 5.27231 -0.011871 0.001238 -0.013440 ----------------------------------------------------------------------------------- total drift: -0.013394 -0.006667 -0.021235 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -379.4600986818 eV energy without entropy= -379.4716944926 energy(sigma->0) = -379.46396395 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.193 4 0.672 1.492 0.013 2.177 5 0.693 1.549 0.019 2.261 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.266 1.903 10 0.679 0.990 0.239 1.908 11 0.679 0.981 0.235 1.895 12 0.665 0.958 0.338 1.960 13 0.673 0.959 0.318 1.949 14 0.674 0.967 0.275 1.915 15 0.679 0.980 0.236 1.896 16 0.681 0.981 0.236 1.898 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.951 0.010 4.204 22 1.235 2.977 0.005 4.216 23 1.241 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.973 2.195 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.986 2.280 0.019 3.285 28 0.975 2.195 0.006 3.176 29 0.964 2.237 0.014 3.215 30 0.964 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 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 0.160 0.004 0.000 0.164 51 0.160 0.006 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.163 56 0.161 0.006 0.000 0.168 57 0.163 0.002 0.000 0.166 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 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 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 0.165 -------------------------------------------------- tot 33.15 55.87 3.04 92.05 total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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): 148.384 User time (sec): 123.463 System time (sec): 24.921 Elapsed time (sec): 149.117 Maximum memory used (kb): 1294416. Average memory used (kb): N/A Minor page faults: 272747 Major page faults: 0 Voluntary context switches: 6746