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 00:45:20 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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.551 0.581 0.492- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.442- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.268- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.343 0.460 0.567- 48 1.02 49 1.02 11 1.72 27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72 30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.544 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.294- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.458 0.261- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.475 0.577 0.422- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.564- 5 1.10 56 0.530 0.544 0.460- 5 1.10 57 0.536 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.751 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.494- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212873120 0.527287700 0.322436720 0.264842260 0.397119650 0.273598800 0.134645250 0.456049170 0.223713060 0.647375470 0.638578650 0.490199570 0.551226440 0.581102420 0.492213420 0.597386530 0.775645550 0.490105540 0.266808700 0.490307300 0.280656380 0.166185600 0.535757970 0.241457160 0.358271320 0.539481620 0.356706400 0.447181850 0.474825000 0.357084410 0.372610870 0.422411310 0.481181690 0.607998120 0.574793650 0.442497220 0.644965720 0.725196250 0.445364250 0.638122720 0.422097190 0.438687300 0.573307360 0.320590190 0.368322110 0.568036890 0.366582950 0.563017030 0.279412800 0.523400210 0.182851740 0.306771820 0.510586750 0.351591180 0.190663120 0.561616340 0.147186040 0.130839590 0.596871080 0.268372350 0.605420470 0.583032770 0.332798580 0.627537720 0.499941650 0.466597970 0.640628900 0.714430830 0.334897240 0.692594520 0.766551370 0.461029680 0.392944080 0.476564200 0.398375790 0.343494560 0.460194660 0.566542300 0.468687330 0.554871030 0.362477780 0.592834870 0.369918360 0.456950290 0.603358560 0.385337090 0.650154150 0.608256130 0.257964670 0.330958690 0.201268730 0.498666850 0.380918330 0.220721010 0.578115850 0.346618130 0.253885330 0.543502620 0.152083340 0.259690110 0.374134020 0.339437400 0.296560650 0.378086900 0.246847520 0.238064890 0.380009860 0.228908370 0.108128600 0.462249250 0.173656680 0.119108150 0.438306880 0.285898870 0.157051220 0.416251000 0.200086970 0.172176970 0.584708880 0.103947700 0.102453100 0.584541610 0.294460660 0.374648220 0.559470710 0.266840180 0.357135660 0.598330080 0.417733560 0.471468720 0.422785830 0.409978070 0.449567060 0.457583360 0.260546060 0.341158190 0.373232290 0.440842930 0.412102070 0.388138410 0.520380120 0.311890530 0.476679720 0.555575930 0.359508800 0.490589110 0.610516870 0.492176830 0.569594180 0.317724130 0.474520630 0.576938530 0.422366590 0.643193550 0.640070320 0.563257350 0.681418320 0.619787380 0.477768340 0.617840320 0.625305250 0.310879130 0.551065470 0.571001370 0.564270410 0.529647540 0.543673820 0.460430560 0.536469860 0.630699050 0.480726420 0.596623420 0.826074660 0.460694970 0.599436140 0.781165280 0.563044040 0.565318900 0.751495170 0.474903210 0.648686200 0.751809160 0.296945720 0.692930910 0.801588350 0.505652660 0.649683690 0.417042440 0.341955290 0.677323880 0.401739440 0.493512350 0.531488780 0.288698780 0.401191380 0.565087600 0.363538100 0.288775440 0.530943960 0.415985880 0.569651330 0.550944360 0.297139690 0.575074730 0.609925140 0.433967470 0.665257680 0.630398130 0.356219800 0.663431980 0.632876910 0.269054960 0.286779850 0.617806630 0.220223050 0.372212040 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) 0.21287312 0.52728770 0.32243672 0.26484226 0.39711965 0.27359880 0.13464525 0.45604917 0.22371306 0.64737547 0.63857865 0.49019957 0.55122644 0.58110242 0.49221342 0.59738653 0.77564555 0.49010554 0.26680870 0.49030730 0.28065638 0.16618560 0.53575797 0.24145716 0.35827132 0.53948162 0.35670640 0.44718185 0.47482500 0.35708441 0.37261087 0.42241131 0.48118169 0.60799812 0.57479365 0.44249722 0.64496572 0.72519625 0.44536425 0.63812272 0.42209719 0.43868730 0.57330736 0.32059019 0.36832211 0.56803689 0.36658295 0.56301703 0.27941280 0.52340021 0.18285174 0.30677182 0.51058675 0.35159118 0.19066312 0.56161634 0.14718604 0.13083959 0.59687108 0.26837235 0.60542047 0.58303277 0.33279858 0.62753772 0.49994165 0.46659797 0.64062890 0.71443083 0.33489724 0.69259452 0.76655137 0.46102968 0.39294408 0.47656420 0.39837579 0.34349456 0.46019466 0.56654230 0.46868733 0.55487103 0.36247778 0.59283487 0.36991836 0.45695029 0.60335856 0.38533709 0.65015415 0.60825613 0.25796467 0.33095869 0.20126873 0.49866685 0.38091833 0.22072101 0.57811585 0.34661813 0.25388533 0.54350262 0.15208334 0.25969011 0.37413402 0.33943740 0.29656065 0.37808690 0.24684752 0.23806489 0.38000986 0.22890837 0.10812860 0.46224925 0.17365668 0.11910815 0.43830688 0.28589887 0.15705122 0.41625100 0.20008697 0.17217697 0.58470888 0.10394770 0.10245310 0.58454161 0.29446066 0.37464822 0.55947071 0.26684018 0.35713566 0.59833008 0.41773356 0.47146872 0.42278583 0.40997807 0.44956706 0.45758336 0.26054606 0.34115819 0.37323229 0.44084293 0.41210207 0.38813841 0.52038012 0.31189053 0.47667972 0.55557593 0.35950880 0.49058911 0.61051687 0.49217683 0.56959418 0.31772413 0.47452063 0.57693853 0.42236659 0.64319355 0.64007032 0.56325735 0.68141832 0.61978738 0.47776834 0.61784032 0.62530525 0.31087913 0.55106547 0.57100137 0.56427041 0.52964754 0.54367382 0.46043056 0.53646986 0.63069905 0.48072642 0.59662342 0.82607466 0.46069497 0.59943614 0.78116528 0.56304404 0.56531890 0.75149517 0.47490321 0.64868620 0.75180916 0.29694572 0.69293091 0.80158835 0.50565266 0.64968369 0.41704244 0.34195529 0.67732388 0.40173944 0.49351235 0.53148878 0.28869878 0.40119138 0.56508760 0.36353810 0.28877544 0.53094396 0.41598588 0.56965133 0.55094436 0.29713969 0.57507473 0.60992514 0.43396747 0.66525768 0.63039813 0.35621980 0.66343198 0.63287691 0.26905496 0.28677985 0.61780663 0.22022305 0.37221204 position of ions in cartesian coordinates (Angst): 6.38619360 10.54575400 4.83655080 7.94526780 7.94239300 4.10398200 4.03935750 9.12098340 3.35569590 19.42126410 12.77157300 7.35299355 16.53679320 11.62204840 7.38320130 17.92159590 15.51291100 7.35158310 8.00426100 9.80614600 4.20984570 4.98556800 10.71515940 3.62185740 10.74813960 10.78963240 5.35059600 13.41545550 9.49650000 5.35626615 11.17832610 8.44822620 7.21772535 18.23994360 11.49587300 6.63745830 19.34897160 14.50392500 6.68046375 19.14368160 8.44194380 6.58030950 17.19922080 6.41180380 5.52483165 17.04110670 7.33165900 8.44525545 8.38238400 10.46800420 2.74277610 9.20315460 10.21173500 5.27386770 5.71989360 11.23232680 2.20779060 3.92518770 11.93742160 4.02558525 18.16261410 11.66065540 4.99197870 18.82613160 9.99883300 6.99896955 19.21886700 14.28861660 5.02345860 20.77783560 15.33102740 6.91544520 11.78832240 9.53128400 5.97563685 10.30483680 9.20389320 8.49813450 14.06061990 11.09742060 5.43716670 17.78504610 7.39836720 6.85425435 18.10075680 7.70674180 9.75231225 18.24768390 5.15929340 4.96438035 6.03806190 9.97333700 5.71377495 6.62163030 11.56231700 5.19927195 7.61655990 10.87005240 2.28125010 7.79070330 7.48268040 5.09156100 8.89681950 7.56173800 3.70271280 7.14194670 7.60019720 3.43362555 3.24385800 9.24498500 2.60485020 3.57324450 8.76613760 4.28848305 4.71153660 8.32502000 3.00130455 5.16530910 11.69417760 1.55921550 3.07359300 11.69083220 4.41690990 11.23944660 11.18941420 4.00260270 10.71406980 11.96660160 6.26600340 14.14406160 8.45571660 6.14967105 13.48701180 9.15166720 3.90819090 10.23474570 7.46464580 6.61264395 12.36306210 7.76276820 7.80570180 9.35671590 9.53359440 8.33363895 10.78526400 9.81178220 9.15775305 14.76530490 11.39188360 4.76586195 14.23561890 11.53877060 6.33549885 19.29580650 12.80140640 8.44886025 20.44254960 12.39574760 7.16652510 18.53520960 12.50610500 4.66318695 16.53196410 11.42002740 8.46405615 15.88942620 10.87347640 6.90645840 16.09409580 12.61398100 7.21089630 17.89870260 16.52149320 6.91042455 17.98308420 15.62330560 8.44566060 16.95956700 15.02990340 7.12354815 19.46058600 15.03618320 4.45418580 20.78792730 16.03176700 7.58478990 19.49051070 8.34084880 5.12932935 20.31971640 8.03478880 7.40268525 15.94466340 5.77397560 6.01787070 16.95262800 7.27076200 4.33163160 15.92831880 8.31971760 8.54476995 16.52833080 5.94279380 8.62612095 18.29775420 8.67934940 9.97886520 18.91194390 7.12439600 9.95147970 18.98630730 5.38109920 4.30169775 18.53419890 4.40446100 5.58318060 -------------------------------------------------------------------------------------------------------- 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 2390 Maximum index for augmentation-charges 1418 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450516E+04 (-0.4421152E+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 = 14626.94118558 -Hartree energ DENC = -20143.83471636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09711460 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01161827 eigenvalues EBANDS = -1102.54953893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.51561534 eV energy without entropy = 1450.50399707 energy(sigma->0) = 1450.51174259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217810E+04 (-0.1143008E+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 = 14626.94118558 -Hartree energ DENC = -20143.83471636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09711460 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06023897 eigenvalues EBANDS = -2320.40844506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.70532991 eV energy without entropy = 232.64509094 energy(sigma->0) = 232.68525025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5975282E+03 (-0.5942414E+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 = 14626.94118558 -Hartree energ DENC = -20143.83471636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09711460 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02201795 eigenvalues EBANDS = -2917.89843200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.82287805 eV energy without entropy = -364.84489600 energy(sigma->0) = -364.83021736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6846972E+02 (-0.6822640E+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 = 14626.94118558 -Hartree energ DENC = -20143.83471636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09711460 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03926604 eigenvalues EBANDS = -2986.38540461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.29260257 eV energy without entropy = -433.33186861 energy(sigma->0) = -433.30569125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1497989E+01 (-0.1495480E+01) number of electron 184.0000108 magnetization augmentation part 8.2884980 magnetization Broyden mixing: rms(total) = 0.42640E+01 rms(broyden)= 0.42615E+01 rms(prec ) = 0.44238E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20143.83471636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09711460 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03959486 eigenvalues EBANDS = -2987.88372208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79059122 eV energy without entropy = -434.83018608 energy(sigma->0) = -434.80378951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585630E+02 (-0.1480540E+02) number of electron 184.0000090 magnetization augmentation part 6.3919537 magnetization Broyden mixing: rms(total) = 0.20815E+01 rms(broyden)= 0.20808E+01 rms(prec ) = 0.21198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20572.22234840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.36772924 PAW double counting = 10128.39419840 -9982.90595759 entropy T*S EENTRO = 0.05189271 eigenvalues EBANDS = -2533.80269751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93429198 eV energy without entropy = -388.98618470 energy(sigma->0) = -388.95158956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3434474E+01 (-0.1339026E+01) number of electron 184.0000090 magnetization augmentation part 6.1012926 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01 rms(prec ) = 0.10658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 1.2866 1.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20714.92871975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.53754041 PAW double counting = 15029.77430317 -14885.00715268 entropy T*S EENTRO = 0.03528012 eigenvalues EBANDS = -2395.09396070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.49981825 eV energy without entropy = -385.53509837 energy(sigma->0) = -385.51157829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1459985E+01 (-0.2214463E+00) number of electron 184.0000092 magnetization augmentation part 6.1960817 magnetization Broyden mixing: rms(total) = 0.43270E+00 rms(broyden)= 0.43264E+00 rms(prec ) = 0.45170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.2641 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20788.51891606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.51490106 PAW double counting = 17253.10625793 -17108.55238136 entropy T*S EENTRO = 0.04499459 eigenvalues EBANDS = -2323.81758089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03983356 eV energy without entropy = -384.08482815 energy(sigma->0) = -384.05483176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5567846E+00 (-0.9765700E-01) number of electron 184.0000092 magnetization augmentation part 6.1691487 magnetization Broyden mixing: rms(total) = 0.12804E+00 rms(broyden)= 0.12790E+00 rms(prec ) = 0.14781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 2.2787 1.1489 0.9557 0.9557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20871.07117859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.65950972 PAW double counting = 18935.96427306 -18791.71647910 entropy T*S EENTRO = 0.04346146 eigenvalues EBANDS = -2244.54552667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48304895 eV energy without entropy = -383.52651041 energy(sigma->0) = -383.49753610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5007276E-01 (-0.5288518E-01) number of electron 184.0000091 magnetization augmentation part 6.1618020 magnetization Broyden mixing: rms(total) = 0.12328E+00 rms(broyden)= 0.12300E+00 rms(prec ) = 0.14094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1794 2.3189 1.0598 1.0598 0.7291 0.7291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20889.71905520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13073865 PAW double counting = 18998.61466481 -18854.33480627 entropy T*S EENTRO = 0.05372087 eigenvalues EBANDS = -2226.36113023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43297619 eV energy without entropy = -383.48669707 energy(sigma->0) = -383.45088315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3335059E-01 (-0.2708393E-01) number of electron 184.0000092 magnetization augmentation part 6.1578422 magnetization Broyden mixing: rms(total) = 0.81501E-01 rms(broyden)= 0.81202E-01 rms(prec ) = 0.98064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1222 2.2730 1.3372 0.9837 0.9837 0.5778 0.5778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20896.89472033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31426794 PAW double counting = 19036.64343386 -18892.35055134 entropy T*S EENTRO = 0.04842116 eigenvalues EBANDS = -2219.34336806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39962560 eV energy without entropy = -383.44804676 energy(sigma->0) = -383.41576598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1824616E-01 (-0.3104033E-02) number of electron 184.0000092 magnetization augmentation part 6.1586251 magnetization Broyden mixing: rms(total) = 0.70082E-01 rms(broyden)= 0.69960E-01 rms(prec ) = 0.84312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 2.1955 1.6456 1.0537 1.0537 0.6378 0.6378 0.3832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20908.61392898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50057062 PAW double counting = 19028.26790907 -18883.93225442 entropy T*S EENTRO = 0.05212137 eigenvalues EBANDS = -2207.83868827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38137944 eV energy without entropy = -383.43350081 energy(sigma->0) = -383.39875323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1130129E-01 (-0.2943935E-02) number of electron 184.0000092 magnetization augmentation part 6.1542497 magnetization Broyden mixing: rms(total) = 0.74209E-01 rms(broyden)= 0.73962E-01 rms(prec ) = 0.87552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 2.3189 2.3189 1.1252 1.1252 0.8794 0.5664 0.4745 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20918.63085541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67357848 PAW double counting = 19017.04954808 -18872.68589966 entropy T*S EENTRO = 0.05350459 eigenvalues EBANDS = -2198.01284540 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37007815 eV energy without entropy = -383.42358274 energy(sigma->0) = -383.38791302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1301319E-01 (-0.1668167E-01) number of electron 184.0000092 magnetization augmentation part 6.1536066 magnetization Broyden mixing: rms(total) = 0.66240E-01 rms(broyden)= 0.65967E-01 rms(prec ) = 0.76560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 2.4321 2.4321 1.1313 1.1313 0.9035 0.6369 0.6369 0.4085 0.4085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20938.57243856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97829276 PAW double counting = 18998.19942862 -18853.78168663 entropy T*S EENTRO = 0.05281891 eigenvalues EBANDS = -2178.41637124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35706496 eV energy without entropy = -383.40988387 energy(sigma->0) = -383.37467126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3079621E-02 (-0.1209476E-01) number of electron 184.0000092 magnetization augmentation part 6.1553395 magnetization Broyden mixing: rms(total) = 0.90764E-01 rms(broyden)= 0.90504E-01 rms(prec ) = 0.10063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1023 2.5849 2.5849 1.1039 1.1039 0.8520 0.8520 0.5949 0.5949 0.3757 0.3757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20944.81589610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06217870 PAW double counting = 18994.12659629 -18849.69887122 entropy T*S EENTRO = 0.05699267 eigenvalues EBANDS = -2172.27403608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36014458 eV energy without entropy = -383.41713725 energy(sigma->0) = -383.37914214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.7367821E-02 (-0.1646886E-02) number of electron 184.0000092 magnetization augmentation part 6.1526933 magnetization Broyden mixing: rms(total) = 0.35551E-01 rms(broyden)= 0.35308E-01 rms(prec ) = 0.41844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1172 3.1480 2.5520 1.1067 1.0657 1.0657 0.7997 0.7997 0.5031 0.5031 0.3730 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20952.59304845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16797411 PAW double counting = 18979.54185627 -18835.10490533 entropy T*S EENTRO = 0.04943938 eigenvalues EBANDS = -2164.59698392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35277676 eV energy without entropy = -383.40221614 energy(sigma->0) = -383.36925655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2865788E-02 (-0.7577938E-03) number of electron 184.0000092 magnetization augmentation part 6.1502858 magnetization Broyden mixing: rms(total) = 0.19920E-01 rms(broyden)= 0.19855E-01 rms(prec ) = 0.24950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1274 3.3378 2.5170 1.1765 1.1765 0.9461 0.9461 0.8019 0.8019 0.5439 0.5439 0.3685 0.3685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20961.51224102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28582961 PAW double counting = 18966.91123089 -18822.46370463 entropy T*S EENTRO = 0.05048142 eigenvalues EBANDS = -2155.81012999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35564255 eV energy without entropy = -383.40612397 energy(sigma->0) = -383.37246969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8983202E-02 (-0.8844881E-03) number of electron 184.0000091 magnetization augmentation part 6.1494391 magnetization Broyden mixing: rms(total) = 0.22877E-01 rms(broyden)= 0.22786E-01 rms(prec ) = 0.27310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 3.8431 2.4665 1.2769 1.2769 1.1990 0.9369 0.9369 0.7454 0.7454 0.5455 0.5455 0.3715 0.3715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20967.16540895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32323474 PAW double counting = 18957.22483212 -18812.77470370 entropy T*S EENTRO = 0.04952806 eigenvalues EBANDS = -2150.20499920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36462575 eV energy without entropy = -383.41415381 energy(sigma->0) = -383.38113510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9719852E-02 (-0.7767450E-03) number of electron 184.0000092 magnetization augmentation part 6.1491900 magnetization Broyden mixing: rms(total) = 0.21297E-01 rms(broyden)= 0.21221E-01 rms(prec ) = 0.23960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 4.3589 2.4143 2.1957 1.2382 1.0180 1.0180 0.8712 0.8712 0.7096 0.7096 0.5557 0.5557 0.3724 0.3724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20974.36700473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37121517 PAW double counting = 18946.68177326 -18802.22850814 entropy T*S EENTRO = 0.05022326 eigenvalues EBANDS = -2143.06493561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37434560 eV energy without entropy = -383.42456887 energy(sigma->0) = -383.39108669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8033583E-02 (-0.2484533E-03) number of electron 184.0000092 magnetization augmentation part 6.1495201 magnetization Broyden mixing: rms(total) = 0.11995E-01 rms(broyden)= 0.11952E-01 rms(prec ) = 0.13581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2832 5.0809 2.4756 2.4756 1.2049 1.0558 1.0558 0.9129 0.9129 0.7900 0.7240 0.7240 0.5455 0.5455 0.3723 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20978.74815970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38681086 PAW double counting = 18944.03053072 -18799.57679396 entropy T*S EENTRO = 0.05053428 eigenvalues EBANDS = -2138.70819255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38237918 eV energy without entropy = -383.43291347 energy(sigma->0) = -383.39922395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5579635E-02 (-0.1240123E-03) number of electron 184.0000092 magnetization augmentation part 6.1492188 magnetization Broyden mixing: rms(total) = 0.99196E-02 rms(broyden)= 0.98993E-02 rms(prec ) = 0.11071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 5.6001 2.7685 2.4330 1.2856 1.2856 1.1691 1.0085 1.0085 0.7314 0.7314 0.7180 0.7180 0.5521 0.5521 0.3723 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20980.92412199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38960978 PAW double counting = 18942.43055940 -18797.97648875 entropy T*S EENTRO = 0.04991297 eigenvalues EBANDS = -2136.54032141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38795882 eV energy without entropy = -383.43787178 energy(sigma->0) = -383.40459647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5701697E-02 (-0.6625486E-04) number of electron 184.0000092 magnetization augmentation part 6.1489749 magnetization Broyden mixing: rms(total) = 0.78799E-02 rms(broyden)= 0.78630E-02 rms(prec ) = 0.88105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 6.3693 2.9658 2.3867 1.6065 1.1917 1.1917 0.9163 0.9163 0.9263 0.9263 0.8736 0.6626 0.6626 0.5539 0.5539 0.3723 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20982.26793627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38667396 PAW double counting = 18945.85376284 -18801.39971627 entropy T*S EENTRO = 0.04963397 eigenvalues EBANDS = -2135.19896992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39366052 eV energy without entropy = -383.44329448 energy(sigma->0) = -383.41020517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4064170E-02 (-0.2400941E-04) number of electron 184.0000092 magnetization augmentation part 6.1491516 magnetization Broyden mixing: rms(total) = 0.59727E-02 rms(broyden)= 0.59675E-02 rms(prec ) = 0.66063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3850 6.6702 3.0721 2.3215 1.8594 1.0857 1.0857 1.1513 1.1513 0.9283 0.9283 0.7401 0.7401 0.6735 0.6735 0.5524 0.5524 0.3723 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.07556935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38125572 PAW double counting = 18948.75928133 -18804.30410186 entropy T*S EENTRO = 0.05000723 eigenvalues EBANDS = -2134.39148893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39772469 eV energy without entropy = -383.44773191 energy(sigma->0) = -383.41439376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2010649E-02 (-0.1350149E-04) number of electron 184.0000092 magnetization augmentation part 6.1493411 magnetization Broyden mixing: rms(total) = 0.17946E-02 rms(broyden)= 0.17617E-02 rms(prec ) = 0.21625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 6.9953 3.2784 2.3592 1.9925 1.2226 1.2226 1.1604 1.1604 0.8928 0.8928 0.8116 0.7562 0.7562 0.6765 0.6765 0.5528 0.5528 0.3723 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.37850575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37858997 PAW double counting = 18950.34614976 -18805.89052253 entropy T*S EENTRO = 0.05007335 eigenvalues EBANDS = -2134.08841130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39973533 eV energy without entropy = -383.44980868 energy(sigma->0) = -383.41642645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2286555E-02 (-0.1264904E-04) number of electron 184.0000092 magnetization augmentation part 6.1493563 magnetization Broyden mixing: rms(total) = 0.29334E-02 rms(broyden)= 0.29251E-02 rms(prec ) = 0.32331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 7.0904 3.5334 2.4025 1.8891 1.3631 1.3631 1.1590 1.1590 0.9633 0.9633 0.8918 0.7744 0.7744 0.7550 0.6792 0.6792 0.5528 0.5528 0.3723 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.62710702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37582503 PAW double counting = 18952.88505009 -18808.42960560 entropy T*S EENTRO = 0.05003871 eigenvalues EBANDS = -2133.83911427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40202189 eV energy without entropy = -383.45206060 energy(sigma->0) = -383.41870146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1007376E-02 (-0.4028589E-05) number of electron 184.0000092 magnetization augmentation part 6.1492995 magnetization Broyden mixing: rms(total) = 0.38041E-02 rms(broyden)= 0.38020E-02 rms(prec ) = 0.41727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 7.4253 3.6837 2.2677 2.2677 1.4242 1.4242 1.3530 1.3530 0.9126 0.9126 0.8914 0.8914 0.8319 0.8031 0.8031 0.6733 0.6733 0.5530 0.5530 0.3723 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.73272463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37462986 PAW double counting = 18953.70095565 -18809.24581246 entropy T*S EENTRO = 0.05006393 eigenvalues EBANDS = -2133.73303278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40302927 eV energy without entropy = -383.45309320 energy(sigma->0) = -383.41971724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8571157E-03 (-0.4708139E-05) number of electron 184.0000092 magnetization augmentation part 6.1491465 magnetization Broyden mixing: rms(total) = 0.18796E-02 rms(broyden)= 0.18752E-02 rms(prec ) = 0.20475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 7.9218 4.4831 2.5335 2.5335 1.3069 1.3069 1.2079 1.2079 1.0466 1.0466 1.0916 0.9547 0.9547 0.7876 0.7876 0.7341 0.6733 0.6733 0.5529 0.5529 0.3723 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.84676165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37333884 PAW double counting = 18952.82699805 -18808.37178252 entropy T*S EENTRO = 0.04999157 eigenvalues EBANDS = -2133.61856184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40388638 eV energy without entropy = -383.45387795 energy(sigma->0) = -383.42055024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4440581E-03 (-0.1576163E-05) number of electron 184.0000092 magnetization augmentation part 6.1491486 magnetization Broyden mixing: rms(total) = 0.14766E-02 rms(broyden)= 0.14761E-02 rms(prec ) = 0.16141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 8.2634 4.6677 2.5783 2.5783 1.4365 1.4365 1.4309 1.4309 1.1596 0.9299 0.9299 1.0137 1.0137 0.3723 0.3723 0.5529 0.5529 0.6735 0.6735 0.8184 0.8184 0.8266 0.7504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.88950031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37220713 PAW double counting = 18953.11448417 -18808.65921577 entropy T*S EENTRO = 0.04999660 eigenvalues EBANDS = -2133.57519343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40433044 eV energy without entropy = -383.45432704 energy(sigma->0) = -383.42099597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2244419E-03 (-0.1447268E-05) number of electron 184.0000092 magnetization augmentation part 6.1491838 magnetization Broyden mixing: rms(total) = 0.44981E-03 rms(broyden)= 0.44088E-03 rms(prec ) = 0.50059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5271 8.2859 4.9473 2.6256 2.6256 1.6681 1.6681 1.2551 1.2551 1.0840 0.9180 0.9180 1.0205 1.0205 0.3723 0.3723 0.5529 0.5529 0.6732 0.6732 0.9189 0.9189 0.7951 0.7951 0.7346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.90405569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37176151 PAW double counting = 18952.39887430 -18807.94351626 entropy T*S EENTRO = 0.04997560 eigenvalues EBANDS = -2133.56048550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40455488 eV energy without entropy = -383.45453048 energy(sigma->0) = -383.42121341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1228864E-03 (-0.5958291E-06) number of electron 184.0000092 magnetization augmentation part 6.1491753 magnetization Broyden mixing: rms(total) = 0.37376E-03 rms(broyden)= 0.37208E-03 rms(prec ) = 0.41974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 8.3634 5.0899 2.6425 2.6425 1.7621 1.7621 1.3070 1.3070 1.0755 1.0755 1.0322 0.9123 0.9123 0.9461 0.9461 0.3723 0.3723 0.5529 0.5529 0.6736 0.6736 0.9446 0.7830 0.7830 0.6996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.91088253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37181996 PAW double counting = 18952.12512074 -18807.66989683 entropy T*S EENTRO = 0.04999757 eigenvalues EBANDS = -2133.55372785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40467777 eV energy without entropy = -383.45467534 energy(sigma->0) = -383.42134363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4575576E-04 (-0.2792847E-06) number of electron 184.0000092 magnetization augmentation part 6.1491360 magnetization Broyden mixing: rms(total) = 0.34090E-03 rms(broyden)= 0.34019E-03 rms(prec ) = 0.37494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 8.4006 5.3879 2.7016 2.7016 1.9595 1.9595 1.2223 1.2223 1.2113 1.0653 1.0653 1.1323 1.1323 0.8980 0.8980 0.3723 0.3723 0.5529 0.5529 0.6737 0.6737 0.8192 0.8192 0.8413 0.8413 0.7060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.91751676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37188599 PAW double counting = 18952.19595387 -18807.74077396 entropy T*S EENTRO = 0.04999076 eigenvalues EBANDS = -2133.54715459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40472352 eV energy without entropy = -383.45471428 energy(sigma->0) = -383.42138711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8070670E-04 (-0.1684375E-06) number of electron 184.0000092 magnetization augmentation part 6.1491338 magnetization Broyden mixing: rms(total) = 0.47543E-03 rms(broyden)= 0.47505E-03 rms(prec ) = 0.51691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5995 8.6982 5.9515 3.3260 2.5463 2.3706 1.6971 1.6971 1.1769 1.1769 1.1955 1.1955 0.9060 0.9060 0.3723 0.3723 0.5529 0.5529 0.6737 0.6737 1.0322 1.0322 1.0224 0.8235 0.8235 0.8556 0.8556 0.7003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.91973170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37175769 PAW double counting = 18952.02010906 -18807.56492151 entropy T*S EENTRO = 0.04998198 eigenvalues EBANDS = -2133.54489093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40480423 eV energy without entropy = -383.45478621 energy(sigma->0) = -383.42146489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4601001E-04 (-0.1719846E-06) number of electron 184.0000092 magnetization augmentation part 6.1491479 magnetization Broyden mixing: rms(total) = 0.27393E-03 rms(broyden)= 0.27379E-03 rms(prec ) = 0.29743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6163 8.6392 6.2590 3.6361 2.5751 2.4601 1.8309 1.8309 1.2018 1.2018 1.1641 1.1641 1.0866 1.0866 0.9029 0.9029 0.3723 0.3723 0.5529 0.5529 0.6736 0.6736 1.0692 0.8187 0.8187 0.9057 0.9057 0.8886 0.7113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.92980039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37176827 PAW double counting = 18951.90818414 -18807.45298936 entropy T*S EENTRO = 0.04998664 eigenvalues EBANDS = -2133.53489071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40485024 eV energy without entropy = -383.45483688 energy(sigma->0) = -383.42151245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1738220E-04 (-0.9254438E-07) number of electron 184.0000092 magnetization augmentation part 6.1491628 magnetization Broyden mixing: rms(total) = 0.13663E-03 rms(broyden)= 0.13589E-03 rms(prec ) = 0.14542E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6354 8.7126 6.4337 4.0139 2.6435 2.4716 2.0563 2.0563 1.2829 1.2829 1.1437 1.1437 1.1292 1.0813 1.0813 0.9132 0.9132 0.3723 0.3723 0.5529 0.5529 0.6736 0.6736 0.9354 0.9354 0.8104 0.8104 0.8359 0.8359 0.7075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.93516615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37177560 PAW double counting = 18951.92318184 -18807.46796749 entropy T*S EENTRO = 0.04998893 eigenvalues EBANDS = -2133.52957153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40486762 eV energy without entropy = -383.45485656 energy(sigma->0) = -383.42153060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9778068E-05 (-0.4543752E-07) number of electron 184.0000092 magnetization augmentation part 6.1491628 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.94118558 -Hartree energ DENC = -20983.93985679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37181078 PAW double counting = 18951.99007813 -18807.53487323 entropy T*S EENTRO = 0.04998792 eigenvalues EBANDS = -2133.52491538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40487740 eV energy without entropy = -383.45486532 energy(sigma->0) = -383.42154004 -------------------------------------------------------------------------------------------------------- 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 -57.5789 2 -57.4161 3 -57.9612 4 -57.6559 5 -57.5590 6 -58.0322 7 -93.0595 8 -93.5151 9 -93.0433 10 -92.7862 11 -92.7594 12 -93.1922 13 -93.5880 14 -93.1304 15 -92.8127 16 -92.7797 17 -79.3618 18 -79.7044 19 -80.4255 20 -80.2397 21 -79.5483 22 -79.8224 23 -80.5135 24 -80.3033 25 -71.9728 26 -72.2023 27 -72.2429 28 -71.9273 29 -72.1460 30 -72.3090 31 -41.6943 32 -41.6012 33 -43.4055 34 -41.2130 35 -41.1696 36 -41.2718 37 -41.7578 38 -41.7936 39 -41.7289 40 -44.7472 41 -44.6830 42 -39.7443 43 -39.7249 44 -39.7263 45 -39.7687 46 -39.7059 47 -39.7891 48 -42.9039 49 -42.9203 50 -42.9217 51 -43.0001 52 -41.7820 53 -41.6939 54 -43.5749 55 -41.4102 56 -41.3906 57 -41.5426 58 -41.8260 59 -41.8562 60 -41.8059 61 -44.8349 62 -44.7448 63 -39.9175 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4971.55240 4136.14397 5519.23196 666.00557 -458.21102 1333.49840 Hartree 6939.75051 6272.50140 7771.70006 566.24732 -386.30333 1282.47299 E(xc) -723.92119 -724.27083 -724.04990 0.27797 -0.29867 -0.02340 Local -13902.37216-12397.91175-15258.59974 -1224.63932 822.72933 -2618.02192 n-local -65.30494 -62.90812 -64.65062 -0.24732 -0.30431 -1.58491 augment 10.93749 10.19912 10.07314 -0.34802 1.46164 -0.03177 Kinetic 2746.72877 2742.67880 2722.96543 -6.97879 21.00126 4.17925 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.8663750 -10.8046708 -10.5669307 0.3174128 0.0749035 0.4886538 in kB -1.7564092 -1.9234443 -1.8811219 0.0565057 0.0133343 0.0869900 external PRESSURE = -1.8536584 kB Pullay stress 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0.223E-04 -.764E+02 0.574E+02 -.452E+02 0.820E+02 -.615E+02 0.466E+02 -.565E+01 0.413E+01 -.149E+01 -.127E-03 0.921E-04 0.108E-04 -.709E+02 0.119E+02 0.650E+02 0.761E+02 -.104E+02 -.698E+02 -.516E+01 -.154E+01 0.478E+01 0.189E-03 0.586E-04 -.158E-03 -.356E+02 0.836E+02 -.330E+02 0.376E+02 -.890E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 0.691E-04 -.178E-03 0.156E-03 ----------------------------------------------------------------------------------------------- 0.389E+02 -.585E+02 -.320E+02 0.107E-12 0.199E-12 0.298E-12 -.389E+02 0.585E+02 0.321E+02 -.175E-02 -.200E-02 0.617E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38619 10.54575 4.83655 0.006639 -0.001112 0.002944 7.94527 7.94239 4.10398 -0.007122 -0.002458 0.000577 4.03936 9.12098 3.35570 -0.000529 -0.002142 0.000039 19.42126 12.77157 7.35299 0.043389 0.014046 -0.010575 16.53679 11.62205 7.38320 0.069104 -0.072134 0.129610 17.92160 15.51291 7.35158 0.004929 0.005651 -0.003174 8.00426 9.80615 4.20985 -0.005253 -0.005454 -0.009098 4.98557 10.71516 3.62186 0.001142 -0.003730 -0.002807 10.74814 10.78963 5.35060 -0.030738 0.011396 -0.004558 13.41546 9.49650 5.35627 -0.004012 0.032496 -0.025510 11.17833 8.44823 7.21773 -0.012813 -0.024726 0.011419 18.23994 11.49587 6.63746 0.058826 -0.003649 0.040543 19.34897 14.50393 6.68046 0.008747 0.013387 0.001174 19.14368 8.44194 6.58031 0.023985 -0.021127 0.020113 17.19922 6.41180 5.52483 -0.028118 0.055730 0.023491 17.04111 7.33166 8.44526 0.075532 0.007467 0.133022 8.38238 10.46800 2.74278 -0.000775 -0.011034 -0.006674 9.20315 10.21174 5.27387 0.009663 0.007716 0.007063 5.71989 11.23233 2.20779 -0.004462 0.007538 -0.008719 3.92519 11.93742 4.02559 -0.006871 -0.004503 0.009050 18.16261 11.66066 4.99198 -0.031891 -0.000034 0.019536 18.82613 9.99883 6.99897 -0.002801 0.044039 -0.006548 19.21887 14.28862 5.02346 -0.000371 -0.003894 -0.002159 20.77784 15.33103 6.91545 -0.000994 0.000023 -0.008228 11.78832 9.53128 5.97564 -0.009456 -0.012348 -0.002904 10.30484 9.20389 8.49813 0.004984 -0.000280 0.005786 14.06062 11.09742 5.43717 -0.179061 -0.039536 -0.082104 17.78505 7.39837 6.85425 -0.006892 -0.028234 -0.091335 18.10076 7.70674 9.75231 -0.003077 0.005233 -0.024965 18.24768 5.15929 4.96438 -0.004821 -0.017349 -0.003478 6.03806 9.97334 5.71377 0.000047 0.002451 -0.003943 6.62163 11.56232 5.19927 0.001436 0.001182 -0.004556 7.61656 10.87005 2.28125 0.002486 -0.000635 -0.002836 7.79070 7.48268 5.09156 -0.002929 -0.005908 0.003205 8.89682 7.56174 3.70271 0.001349 -0.003402 -0.000160 7.14195 7.60020 3.43363 0.000601 0.003350 0.001353 3.24386 9.24498 2.60485 0.001199 0.002214 0.000277 3.57324 8.76614 4.28848 -0.000434 0.002005 -0.001058 4.71154 8.32502 3.00130 -0.001550 -0.005091 -0.000763 5.16531 11.69418 1.55922 -0.001804 -0.001028 0.004939 3.07359 11.69083 4.41691 0.003958 -0.006075 0.001571 11.23945 11.18941 4.00260 0.000228 0.000008 -0.000859 10.71407 11.96660 6.26600 0.001045 0.002808 0.005510 14.14406 8.45572 6.14967 0.000870 0.017087 -0.010683 13.48701 9.15167 3.90819 -0.017114 -0.052018 -0.050577 10.23475 7.46465 6.61264 0.001714 0.000622 0.001163 12.36306 7.76277 7.80570 0.001180 0.001994 -0.003575 9.35672 9.53359 8.33364 -0.012399 0.002527 -0.003165 10.78526 9.81178 9.15775 -0.003125 0.004047 0.002535 14.76530 11.39188 4.76586 0.035091 -0.009893 -0.097042 14.23562 11.53877 6.33550 -0.142848 0.036938 -0.015017 19.29581 12.80141 8.44886 0.004265 -0.000563 0.003280 20.44255 12.39575 7.16653 0.030985 0.015435 -0.000206 18.53521 12.50610 4.66319 -0.004427 0.003047 -0.001335 16.53196 11.42003 8.46406 0.062054 0.048830 0.037138 15.88943 10.87348 6.90646 0.121540 -0.041462 0.059597 16.09410 12.61398 7.21090 0.002858 0.051443 0.018816 17.89870 16.52149 6.91042 0.001531 -0.002433 0.001170 17.98308 15.62331 8.44566 0.001383 0.002737 0.000922 16.95957 15.02990 7.12355 -0.002274 0.001297 0.000689 19.46059 15.03618 4.45419 0.002254 0.001158 -0.005147 20.78793 16.03177 7.58479 0.001505 0.004962 0.001603 19.49051 8.34085 5.12933 -0.003369 0.001801 -0.001292 20.31972 8.03479 7.40269 -0.000314 0.004443 -0.004525 15.94466 5.77398 6.01787 0.007966 0.002091 -0.000302 16.95263 7.27076 4.33163 0.004244 -0.005541 0.009603 15.92832 8.31972 8.54477 -0.021513 0.007951 0.000964 16.52833 5.94279 8.62612 -0.005138 -0.005802 -0.009852 18.29775 8.67935 9.97887 -0.013053 -0.045531 -0.016506 18.91194 7.12440 9.95148 -0.039975 0.026393 -0.015235 18.98631 5.38110 4.30170 0.013337 0.003917 -0.019787 18.53420 4.40446 5.58318 0.000254 -0.018331 0.002557 ----------------------------------------------------------------------------------- total drift: -0.028054 -0.011869 0.028988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4048774007 eV energy without entropy= -383.4548653230 energy(sigma->0) = -383.42154004 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 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 1.494 0.013 2.180 5 0.674 1.511 0.017 2.202 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.986 0.239 1.904 11 0.679 0.982 0.235 1.896 12 0.666 0.962 0.337 1.965 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.963 2.235 0.014 3.212 27 0.966 2.237 0.014 3.216 28 0.975 2.196 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.234 0.014 3.212 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 0.152 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 0.165 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.163 0.002 0.000 0.165 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 0.153 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 33.11 55.79 3.03 91.93 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): 738.802 User time (sec): 667.273 System time (sec): 71.529 Elapsed time (sec): 742.527 Maximum memory used (kb): 1305380. Average memory used (kb): N/A Minor page faults: 412615 Major page faults: 0 Voluntary context switches: 13115