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 01:54:23 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.86 7 1.88 2 0.375 0.416 0.570- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.465 0.517 0.411- 39 1.10 37 1.10 38 1.10 8 1.84 4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.519 0.391 0.466- 55 1.09 57 1.10 56 1.11 12 1.86 6 0.503 0.258 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.343 0.492 0.535- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.416 0.572 0.417- 20 1.67 19 1.69 3 1.84 1 1.86 9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.183 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.577 0.388 0.426- 21 1.65 22 1.66 5 1.86 4 1.88 13 0.563 0.269 0.290- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.511 0.459- 63 1.49 64 1.49 22 1.65 28 1.73 15 0.632 0.620 0.596- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.601 0.646 0.407- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.347 0.552 0.610- 33 0.98 7 1.65 18 0.291 0.470 0.527- 9 1.64 7 1.65 19 0.419 0.613 0.516- 40 0.97 8 1.69 20 0.416 0.622 0.328- 41 0.98 8 1.67 21 0.607 0.341 0.494- 54 0.98 12 1.65 22 0.597 0.466 0.430- 14 1.65 12 1.66 23 0.579 0.230 0.385- 61 0.97 13 1.68 24 0.593 0.232 0.210- 62 0.97 13 1.67 25 0.219 0.397 0.589- 9 1.75 10 1.75 11 1.76 26 0.235 0.339 0.411- 48 1.02 49 1.02 11 1.72 27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73 28 0.625 0.592 0.486- 14 1.73 16 1.75 15 1.76 29 0.613 0.626 0.298- 69 1.01 70 1.02 16 1.72 30 0.685 0.640 0.633- 71 1.02 72 1.02 15 1.72 31 0.362 0.485 0.374- 1 1.10 32 0.337 0.562 0.401- 1 1.10 33 0.371 0.584 0.597- 17 0.98 34 0.372 0.375 0.522- 2 1.10 35 0.363 0.398 0.635- 2 1.10 36 0.411 0.427 0.578- 2 1.10 37 0.498 0.540 0.413- 3 1.10 38 0.462 0.484 0.352- 3 1.10 39 0.462 0.486 0.471- 3 1.10 40 0.445 0.641 0.525- 19 0.97 41 0.446 0.627 0.303- 20 0.98 42 0.233 0.521 0.635- 9 1.49 43 0.213 0.502 0.480- 9 1.49 44 0.170 0.321 0.689- 10 1.49 45 0.206 0.417 0.762- 10 1.49 46 0.280 0.305 0.550- 11 1.49 47 0.201 0.273 0.545- 11 1.49 48 0.262 0.363 0.383- 26 1.02 49 0.207 0.350 0.377- 26 1.02 50 0.135 0.489 0.697- 27 1.02 51 0.112 0.435 0.624- 27 1.02 52 0.560 0.390 0.263- 4 1.10 53 0.615 0.363 0.288- 4 1.10 54 0.602 0.294 0.476- 21 0.98 55 0.503 0.421 0.413- 5 1.09 56 0.515 0.419 0.529- 5 1.11 57 0.500 0.343 0.468- 5 1.10 58 0.493 0.205 0.262- 6 1.10 59 0.493 0.282 0.203- 6 1.10 60 0.482 0.281 0.320- 6 1.10 61 0.581 0.182 0.382- 23 0.97 62 0.580 0.228 0.152- 24 0.97 63 0.663 0.482 0.540- 14 1.49 64 0.673 0.511 0.382- 14 1.49 65 0.604 0.682 0.603- 15 1.49 66 0.616 0.567 0.658- 15 1.49 67 0.552 0.645 0.414- 16 1.50 68 0.618 0.715 0.425- 16 1.49 69 0.596 0.588 0.267- 29 1.01 70 0.644 0.630 0.273- 29 1.02 71 0.706 0.602 0.651- 30 1.02 72 0.702 0.679 0.606- 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) 0.362037770 0.525556510 0.423542340 0.375204520 0.416066300 0.569977890 0.464579730 0.516708020 0.410781610 0.579700480 0.357491280 0.307984840 0.518563770 0.391046210 0.465588340 0.502535360 0.257989900 0.266784100 0.343478040 0.491990150 0.534774730 0.415665730 0.572332790 0.417499030 0.238265320 0.475534950 0.557241220 0.182649440 0.392584370 0.680632050 0.234256130 0.326843840 0.524686530 0.577283310 0.388467480 0.426428500 0.563442570 0.268531300 0.290291250 0.640751360 0.510822780 0.458994400 0.631914020 0.619800210 0.596418390 0.601498880 0.645740990 0.407008740 0.346825350 0.552223880 0.609920310 0.290647540 0.469793580 0.526679780 0.418570490 0.613129330 0.515897450 0.416292390 0.622418870 0.328258280 0.606845620 0.340577480 0.494077870 0.596969230 0.465825740 0.430342740 0.578738230 0.229925790 0.384563140 0.593146900 0.231741750 0.210373810 0.218656470 0.396851720 0.588721230 0.235486700 0.339122620 0.411046450 0.135086940 0.440866760 0.673491550 0.625356810 0.591904330 0.486100120 0.612716990 0.626188690 0.297624900 0.684746230 0.639799000 0.633134470 0.362342840 0.485010250 0.373548590 0.336798390 0.561990010 0.401399470 0.370582800 0.584445280 0.596864200 0.371856250 0.375021520 0.521575250 0.362539680 0.397989820 0.634501250 0.410908260 0.427001280 0.578306070 0.497689470 0.540024230 0.412633980 0.462460030 0.483763730 0.352344110 0.461681450 0.486001800 0.470988160 0.444676650 0.641171920 0.524742080 0.446178820 0.627166500 0.303401310 0.232555940 0.521282010 0.635208740 0.212818920 0.502212670 0.479517100 0.169786550 0.320916630 0.688793010 0.205703530 0.417015160 0.762470730 0.280192760 0.305220890 0.549629320 0.201111050 0.273489890 0.545079800 0.261894420 0.363293380 0.383230180 0.206991800 0.349978610 0.377183300 0.134934760 0.488511260 0.697129570 0.112444350 0.434956960 0.623635770 0.560011270 0.389504090 0.262687480 0.614842740 0.362753610 0.288039950 0.602128810 0.293852870 0.476388460 0.502727210 0.420776070 0.413312440 0.515260450 0.418867300 0.529238300 0.499867010 0.343473840 0.467828550 0.493232390 0.204858490 0.262182450 0.493224150 0.282074900 0.203403250 0.482126740 0.280762560 0.319634250 0.581463620 0.181577600 0.382391120 0.579913550 0.227568920 0.151705970 0.662934190 0.482263990 0.539593810 0.672562850 0.510631150 0.382333600 0.604412050 0.681796440 0.602742720 0.615576080 0.566863030 0.657718340 0.551685780 0.644966950 0.414499920 0.618463480 0.714681310 0.424893650 0.596261660 0.588193910 0.267185650 0.644159740 0.630122480 0.273144180 0.706147990 0.602363820 0.650565460 0.701769180 0.678832540 0.605548650 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) 0.36203777 0.52555651 0.42354234 0.37520452 0.41606630 0.56997789 0.46457973 0.51670802 0.41078161 0.57970048 0.35749128 0.30798484 0.51856377 0.39104621 0.46558834 0.50253536 0.25798990 0.26678410 0.34347804 0.49199015 0.53477473 0.41566573 0.57233279 0.41749903 0.23826532 0.47553495 0.55724122 0.18264944 0.39258437 0.68063205 0.23425613 0.32684384 0.52468653 0.57728331 0.38846748 0.42642850 0.56344257 0.26853130 0.29029125 0.64075136 0.51082278 0.45899440 0.63191402 0.61980021 0.59641839 0.60149888 0.64574099 0.40700874 0.34682535 0.55222388 0.60992031 0.29064754 0.46979358 0.52667978 0.41857049 0.61312933 0.51589745 0.41629239 0.62241887 0.32825828 0.60684562 0.34057748 0.49407787 0.59696923 0.46582574 0.43034274 0.57873823 0.22992579 0.38456314 0.59314690 0.23174175 0.21037381 0.21865647 0.39685172 0.58872123 0.23548670 0.33912262 0.41104645 0.13508694 0.44086676 0.67349155 0.62535681 0.59190433 0.48610012 0.61271699 0.62618869 0.29762490 0.68474623 0.63979900 0.63313447 0.36234284 0.48501025 0.37354859 0.33679839 0.56199001 0.40139947 0.37058280 0.58444528 0.59686420 0.37185625 0.37502152 0.52157525 0.36253968 0.39798982 0.63450125 0.41090826 0.42700128 0.57830607 0.49768947 0.54002423 0.41263398 0.46246003 0.48376373 0.35234411 0.46168145 0.48600180 0.47098816 0.44467665 0.64117192 0.52474208 0.44617882 0.62716650 0.30340131 0.23255594 0.52128201 0.63520874 0.21281892 0.50221267 0.47951710 0.16978655 0.32091663 0.68879301 0.20570353 0.41701516 0.76247073 0.28019276 0.30522089 0.54962932 0.20111105 0.27348989 0.54507980 0.26189442 0.36329338 0.38323018 0.20699180 0.34997861 0.37718330 0.13493476 0.48851126 0.69712957 0.11244435 0.43495696 0.62363577 0.56001127 0.38950409 0.26268748 0.61484274 0.36275361 0.28803995 0.60212881 0.29385287 0.47638846 0.50272721 0.42077607 0.41331244 0.51526045 0.41886730 0.52923830 0.49986701 0.34347384 0.46782855 0.49323239 0.20485849 0.26218245 0.49322415 0.28207490 0.20340325 0.48212674 0.28076256 0.31963425 0.58146362 0.18157760 0.38239112 0.57991355 0.22756892 0.15170597 0.66293419 0.48226399 0.53959381 0.67256285 0.51063115 0.38233360 0.60441205 0.68179644 0.60274272 0.61557608 0.56686303 0.65771834 0.55168578 0.64496695 0.41449992 0.61846348 0.71468131 0.42489365 0.59626166 0.58819391 0.26718565 0.64415974 0.63012248 0.27314418 0.70614799 0.60236382 0.65056546 0.70176918 0.67883254 0.60554865 position of ions in cartesian coordinates (Angst): 10.86113310 10.51113020 6.35313510 11.25613560 8.32132600 8.54966835 13.93739190 10.33416040 6.16172415 17.39101440 7.14982560 4.61977260 15.55691310 7.82092420 6.98382510 15.07606080 5.15979800 4.00176150 10.30434120 9.83980300 8.02162095 12.46997190 11.44665580 6.26248545 7.14795960 9.51069900 8.35861830 5.47948320 7.85168740 10.20948075 7.02768390 6.53687680 7.87029795 17.31849930 7.76934960 6.39642750 16.90327710 5.37062600 4.35436875 19.22254080 10.21645560 6.88491600 18.95742060 12.39600420 8.94627585 18.04496640 12.91481980 6.10513110 10.40476050 11.04447760 9.14880465 8.71942620 9.39587160 7.90019670 12.55711470 12.26258660 7.73846175 12.48877170 12.44837740 4.92387420 18.20536860 6.81154960 7.41116805 17.90907690 9.31651480 6.45514110 17.36214690 4.59851580 5.76844710 17.79440700 4.63483500 3.15560715 6.55969410 7.93703440 8.83081845 7.06460100 6.78245240 6.16569675 4.05260820 8.81733520 10.10237325 18.76070430 11.83808660 7.29150180 18.38150970 12.52377380 4.46437350 20.54238690 12.79598000 9.49701705 10.87028520 9.70020500 5.60322885 10.10395170 11.23980020 6.02099205 11.11748400 11.68890560 8.95296300 11.15568750 7.50043040 7.82362875 10.87619040 7.95979640 9.51751875 12.32724780 8.54002560 8.67459105 14.93068410 10.80048460 6.18950970 13.87380090 9.67527460 5.28516165 13.85044350 9.72003600 7.06482240 13.34029950 12.82343840 7.87113120 13.38536460 12.54333000 4.55101965 6.97667820 10.42564020 9.52813110 6.38456760 10.04425340 7.19275650 5.09359650 6.41833260 10.33189515 6.17110590 8.34030320 11.43706095 8.40578280 6.10441780 8.24443980 6.03333150 5.46979780 8.17619700 7.85683260 7.26586760 5.74845270 6.20975400 6.99957220 5.65774950 4.04804280 9.77022520 10.45694355 3.37333050 8.69913920 9.35453655 16.80033810 7.79008180 3.94031220 18.44528220 7.25507220 4.32059925 18.06386430 5.87705740 7.14582690 15.08181630 8.41552140 6.19968660 15.45781350 8.37734600 7.93857450 14.99601030 6.86947680 7.01742825 14.79697170 4.09716980 3.93273675 14.79672450 5.64149800 3.05104875 14.46380220 5.61525120 4.79451375 17.44390860 3.63155200 5.73586680 17.39740650 4.55137840 2.27558955 19.88802570 9.64527980 8.09390715 20.17688550 10.21262300 5.73500400 18.13236150 13.63592880 9.04114080 18.46728240 11.33726060 9.86577510 16.55057340 12.89933900 6.21749880 18.55390440 14.29362620 6.37340475 17.88784980 11.76387820 4.00778475 19.32479220 12.60244960 4.09716270 21.18443970 12.04727640 9.75848190 21.05307540 13.57665080 9.08322975 -------------------------------------------------------------------------------------------------------- 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 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2384 Maximum index for augmentation-charges 4253 (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 : 322 total energy-change (2. order) : 0.1507738E+04 (-0.4354798E+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 = 15695.51425326 -Hartree energ DENC = -21212.47635723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13443473 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00265631 eigenvalues EBANDS = -1045.28676823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1507.73817102 eV energy without entropy = 1507.73551472 energy(sigma->0) = 1507.73728559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1255831E+04 (-0.1178853E+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 = 15695.51425326 -Hartree energ DENC = -21212.47635723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13443473 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00239527 eigenvalues EBANDS = -2301.11710694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 251.90757128 eV energy without entropy = 251.90517601 energy(sigma->0) = 251.90677285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6096411E+03 (-0.6048511E+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 = 15695.51425326 -Hartree energ DENC = -21212.47635723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13443473 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02006281 eigenvalues EBANDS = -2910.77585387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.73350812 eV energy without entropy = -357.75357092 energy(sigma->0) = -357.74019572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7502764E+02 (-0.7468616E+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 = 15695.51425326 -Hartree energ DENC = -21212.47635723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13443473 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03022785 eigenvalues EBANDS = -2985.81366164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.76115084 eV energy without entropy = -432.79137869 energy(sigma->0) = -432.77122679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1725949E+01 (-0.1722943E+01) number of electron 184.0000138 magnetization augmentation part 8.2737673 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -21212.47635723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13443473 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03030545 eigenvalues EBANDS = -2987.53968865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.48710026 eV energy without entropy = -434.51740571 energy(sigma->0) = -434.49720207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4586897E+02 (-0.1494188E+02) number of electron 184.0000116 magnetization augmentation part 6.3801755 magnetization Broyden mixing: rms(total) = 0.20829E+01 rms(broyden)= 0.20821E+01 rms(prec ) = 0.21207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -21637.22630667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39224524 PAW double counting = 10126.68981012 -9981.17700217 entropy T*S EENTRO = 0.04182627 eigenvalues EBANDS = -2537.09466424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.61813259 eV energy without entropy = -388.65995886 energy(sigma->0) = -388.63207468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3509180E+01 (-0.1226163E+01) number of electron 184.0000114 magnetization augmentation part 6.0931141 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10643E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 1.2915 1.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -21776.72974429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.55845858 PAW double counting = 15031.84191078 -14887.03929158 entropy T*S EENTRO = 0.04305900 eigenvalues EBANDS = -2401.53930432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.10895297 eV energy without entropy = -385.15201196 energy(sigma->0) = -385.12330597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1414904E+01 (-0.2323528E+00) number of electron 184.0000117 magnetization augmentation part 6.1860730 magnetization Broyden mixing: rms(total) = 0.42595E+00 rms(broyden)= 0.42589E+00 rms(prec ) = 0.44414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 2.2762 1.0771 1.0771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -21847.88443171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.56939271 PAW double counting = 17280.04438724 -17135.46071037 entropy T*S EENTRO = 0.02464056 eigenvalues EBANDS = -2332.74328597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69404868 eV energy without entropy = -383.71868924 energy(sigma->0) = -383.70226220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5479024E+00 (-0.7014451E-01) number of electron 184.0000116 magnetization augmentation part 6.1566754 magnetization Broyden mixing: rms(total) = 0.12044E+00 rms(broyden)= 0.12021E+00 rms(prec ) = 0.14100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 2.3024 1.0878 0.9606 0.9606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -21928.09283591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.71850420 PAW double counting = 18948.40367453 -18804.11822444 entropy T*S EENTRO = 0.03530349 eigenvalues EBANDS = -2255.84852704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14614632 eV energy without entropy = -383.18144980 energy(sigma->0) = -383.15791414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4093779E-01 (-0.5492386E-01) number of electron 184.0000116 magnetization augmentation part 6.1483781 magnetization Broyden mixing: rms(total) = 0.77078E-01 rms(broyden)= 0.76913E-01 rms(prec ) = 0.93001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 2.2483 1.3863 1.0336 1.0336 0.6173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -21944.09720332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17676432 PAW double counting = 19014.69159172 -18870.37466198 entropy T*S EENTRO = 0.02566360 eigenvalues EBANDS = -2240.28332173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10520853 eV energy without entropy = -383.13087213 energy(sigma->0) = -383.11376306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2529448E-01 (-0.3230080E-02) number of electron 184.0000116 magnetization augmentation part 6.1450214 magnetization Broyden mixing: rms(total) = 0.56860E-01 rms(broyden)= 0.56836E-01 rms(prec ) = 0.71474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 2.0940 2.0940 1.1201 1.1201 0.8338 0.8338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -21957.77375777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44910043 PAW double counting = 19006.32370125 -18861.95158381 entropy T*S EENTRO = 0.03126828 eigenvalues EBANDS = -2226.91460129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07991405 eV energy without entropy = -383.11118232 energy(sigma->0) = -383.09033681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.2113994E-01 (-0.9165779E-02) number of electron 184.0000115 magnetization augmentation part 6.1432244 magnetization Broyden mixing: rms(total) = 0.66291E-01 rms(broyden)= 0.66100E-01 rms(prec ) = 0.76406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2304 2.0802 2.0802 1.1945 1.1945 0.9925 0.7129 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -21979.53135953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86840524 PAW double counting = 18998.61009418 -18854.17277692 entropy T*S EENTRO = 0.03707870 eigenvalues EBANDS = -2205.62617464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05877411 eV energy without entropy = -383.09585281 energy(sigma->0) = -383.07113368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.7407695E-02 (-0.5478839E-02) number of electron 184.0000116 magnetization augmentation part 6.1416670 magnetization Broyden mixing: rms(total) = 0.33749E-01 rms(broyden)= 0.33562E-01 rms(prec ) = 0.44599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2379 2.4487 2.4487 1.1289 1.1289 0.9217 0.9217 0.4521 0.4521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -21983.73678184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94560946 PAW double counting = 19001.82201002 -18857.37805558 entropy T*S EENTRO = 0.04069228 eigenvalues EBANDS = -2201.50079962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05136642 eV energy without entropy = -383.09205870 energy(sigma->0) = -383.06493051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1001019E-04 (-0.3154947E-02) number of electron 184.0000116 magnetization augmentation part 6.1411430 magnetization Broyden mixing: rms(total) = 0.43851E-01 rms(broyden)= 0.43772E-01 rms(prec ) = 0.51049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 2.6736 2.6736 0.9865 0.9865 1.1335 1.1335 1.0269 0.5981 0.3292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -21993.37003804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08504070 PAW double counting = 18982.27442783 -18837.80392981 entropy T*S EENTRO = 0.03871882 eigenvalues EBANDS = -2192.03155477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05137643 eV energy without entropy = -383.09009524 energy(sigma->0) = -383.06428270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2095061E-02 (-0.2010411E-02) number of electron 184.0000116 magnetization augmentation part 6.1408046 magnetization Broyden mixing: rms(total) = 0.14557E-01 rms(broyden)= 0.14429E-01 rms(prec ) = 0.21707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 3.1549 2.5498 1.2519 1.2519 1.0466 1.0466 0.9715 0.9715 0.5636 0.3361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22003.56101867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21633511 PAW double counting = 18965.21001918 -18820.71975594 entropy T*S EENTRO = 0.03963102 eigenvalues EBANDS = -2181.99464103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05347149 eV energy without entropy = -383.09310250 energy(sigma->0) = -383.06668182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1058564E-01 (-0.6562695E-03) number of electron 184.0000116 magnetization augmentation part 6.1391495 magnetization Broyden mixing: rms(total) = 0.13745E-01 rms(broyden)= 0.13709E-01 rms(prec ) = 0.17768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 3.5853 2.5282 1.3816 1.3816 1.0080 1.0080 1.0410 1.0410 0.8488 0.5559 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22011.98277435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30594907 PAW double counting = 18954.64939254 -18810.15577563 entropy T*S EENTRO = 0.03977062 eigenvalues EBANDS = -2173.67657823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06405713 eV energy without entropy = -383.10382775 energy(sigma->0) = -383.07731400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1003911E-01 (-0.3091790E-03) number of electron 184.0000116 magnetization augmentation part 6.1381895 magnetization Broyden mixing: rms(total) = 0.27086E-01 rms(broyden)= 0.26990E-01 rms(prec ) = 0.31017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 3.6223 2.5197 1.3428 1.3428 1.1020 1.1020 1.0178 1.0178 0.8682 0.5045 0.3328 0.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22017.54231618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34214460 PAW double counting = 18945.13659059 -18800.63976489 entropy T*S EENTRO = 0.03849131 eigenvalues EBANDS = -2168.16520053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07409624 eV energy without entropy = -383.11258755 energy(sigma->0) = -383.08692668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1903695E-02 (-0.7353988E-04) number of electron 184.0000116 magnetization augmentation part 6.1386604 magnetization Broyden mixing: rms(total) = 0.92816E-02 rms(broyden)= 0.91467E-02 rms(prec ) = 0.11770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 3.9935 2.4505 1.7153 1.3207 1.3207 1.1359 1.1359 0.9411 0.8376 0.8376 0.5437 0.3353 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22018.54547676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34498103 PAW double counting = 18945.19771247 -18800.69954368 entropy T*S EENTRO = 0.03978740 eigenvalues EBANDS = -2167.16941926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07599994 eV energy without entropy = -383.11578734 energy(sigma->0) = -383.08926240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.9382088E-02 (-0.1257718E-03) number of electron 184.0000116 magnetization augmentation part 6.1385178 magnetization Broyden mixing: rms(total) = 0.53521E-02 rms(broyden)= 0.53494E-02 rms(prec ) = 0.72124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 5.2168 2.5108 2.3623 1.2917 1.2917 1.0857 1.0857 1.0268 1.0268 0.8534 0.8534 0.5440 0.3341 0.3743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22022.83170299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37128650 PAW double counting = 18946.01696474 -18801.51860434 entropy T*S EENTRO = 0.03957469 eigenvalues EBANDS = -2162.91885949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08538202 eV energy without entropy = -383.12495672 energy(sigma->0) = -383.09857359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7241307E-02 (-0.7328389E-04) number of electron 184.0000116 magnetization augmentation part 6.1384935 magnetization Broyden mixing: rms(total) = 0.54751E-02 rms(broyden)= 0.54563E-02 rms(prec ) = 0.64373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 5.9062 2.6151 2.4334 1.2676 1.2676 1.3288 1.1539 1.1539 0.8698 0.8698 1.0056 0.8956 0.5452 0.3340 0.3695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22026.08348868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38204180 PAW double counting = 18943.38415353 -18798.88426842 entropy T*S EENTRO = 0.03997393 eigenvalues EBANDS = -2159.68699435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09262333 eV energy without entropy = -383.13259726 energy(sigma->0) = -383.10594797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.4756164E-02 (-0.3747060E-04) number of electron 184.0000116 magnetization augmentation part 6.1384385 magnetization Broyden mixing: rms(total) = 0.36973E-02 rms(broyden)= 0.36948E-02 rms(prec ) = 0.43523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 6.3855 2.9979 2.4511 1.6678 1.6678 1.1715 1.1715 1.0982 1.0982 1.0730 0.8587 0.8587 0.7945 0.5441 0.3340 0.3710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22027.20236495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38001081 PAW double counting = 18943.22712561 -18798.72704884 entropy T*S EENTRO = 0.03992424 eigenvalues EBANDS = -2158.57098523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09737949 eV energy without entropy = -383.13730374 energy(sigma->0) = -383.11068758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4937623E-02 (-0.2836173E-04) number of electron 184.0000116 magnetization augmentation part 6.1381660 magnetization Broyden mixing: rms(total) = 0.49788E-02 rms(broyden)= 0.49474E-02 rms(prec ) = 0.56689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5845 7.1599 3.4463 2.4198 1.8304 1.8304 1.1869 1.1869 1.1538 1.0550 1.0550 0.8891 0.8891 0.7925 0.7925 0.5431 0.3340 0.3716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22027.83920895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37360807 PAW double counting = 18946.02724926 -18801.52772815 entropy T*S EENTRO = 0.03945725 eigenvalues EBANDS = -2157.93165346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10231712 eV energy without entropy = -383.14177437 energy(sigma->0) = -383.11546953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1838562E-02 (-0.9593145E-05) number of electron 184.0000116 magnetization augmentation part 6.1382083 magnetization Broyden mixing: rms(total) = 0.34458E-02 rms(broyden)= 0.34455E-02 rms(prec ) = 0.39117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6039 7.6360 3.6745 2.2710 1.9314 1.4767 1.4767 1.1757 1.1757 1.0401 1.0401 0.9033 0.9033 1.0263 1.0263 0.8641 0.5439 0.3340 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22028.12962761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37025026 PAW double counting = 18947.04906545 -18802.54911950 entropy T*S EENTRO = 0.03955775 eigenvalues EBANDS = -2157.64024089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10415568 eV energy without entropy = -383.14371343 energy(sigma->0) = -383.11734160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1085797E-02 (-0.5075975E-05) number of electron 184.0000116 magnetization augmentation part 6.1383194 magnetization Broyden mixing: rms(total) = 0.93836E-03 rms(broyden)= 0.91104E-03 rms(prec ) = 0.10914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6795 8.0375 4.2936 2.4732 2.4732 1.5889 1.5889 1.2415 1.2415 0.9283 0.9283 1.0765 1.0765 0.9615 0.9615 0.8952 0.8952 0.5438 0.3340 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22028.16914286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36677247 PAW double counting = 18946.98592560 -18802.48557604 entropy T*S EENTRO = 0.03973122 eigenvalues EBANDS = -2157.59891073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10524148 eV energy without entropy = -383.14497270 energy(sigma->0) = -383.11848522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.8833124E-03 (-0.4946566E-05) number of electron 184.0000116 magnetization augmentation part 6.1383020 magnetization Broyden mixing: rms(total) = 0.10392E-02 rms(broyden)= 0.10307E-02 rms(prec ) = 0.11569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6865 8.1333 4.4633 2.5961 2.5961 1.7254 1.7254 1.1648 1.1648 1.0846 1.0846 1.0982 1.0982 1.0861 0.8829 0.8829 0.8475 0.8475 0.5438 0.3340 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22028.21294244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36575877 PAW double counting = 18947.59441816 -18803.09391484 entropy T*S EENTRO = 0.03981224 eigenvalues EBANDS = -2157.55521554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10612479 eV energy without entropy = -383.14593703 energy(sigma->0) = -383.11939553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2469006E-03 (-0.7158157E-06) number of electron 184.0000116 magnetization augmentation part 6.1382877 magnetization Broyden mixing: rms(total) = 0.69081E-03 rms(broyden)= 0.69018E-03 rms(prec ) = 0.77780E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7174 8.4482 4.9696 2.7657 2.5830 1.7814 1.7814 1.1948 1.1948 1.2281 1.2281 0.9062 0.9062 1.0183 1.0183 1.0474 0.9243 0.9243 0.8957 0.5438 0.3340 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22028.21397188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36527461 PAW double counting = 18947.15502875 -18802.65442588 entropy T*S EENTRO = 0.03979570 eigenvalues EBANDS = -2157.55403185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10637169 eV energy without entropy = -383.14616739 energy(sigma->0) = -383.11963692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1735404E-03 (-0.7322255E-06) number of electron 184.0000116 magnetization augmentation part 6.1382793 magnetization Broyden mixing: rms(total) = 0.46706E-03 rms(broyden)= 0.46678E-03 rms(prec ) = 0.52969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7257 8.5029 5.0810 2.8892 2.4712 1.8892 1.8892 1.4412 1.4412 1.1885 1.1885 1.2010 0.9130 0.9130 1.0033 1.0033 1.0146 1.0146 0.8363 0.8363 0.5438 0.3340 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22028.21318271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36513061 PAW double counting = 18947.14797789 -18802.64744832 entropy T*S EENTRO = 0.03978364 eigenvalues EBANDS = -2157.55476521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10654523 eV energy without entropy = -383.14632887 energy(sigma->0) = -383.11980644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8076730E-04 (-0.2630547E-06) number of electron 184.0000116 magnetization augmentation part 6.1382625 magnetization Broyden mixing: rms(total) = 0.26054E-03 rms(broyden)= 0.26011E-03 rms(prec ) = 0.30008E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7632 8.6694 5.5440 3.0523 2.7930 1.9619 1.9619 1.4798 1.4798 1.1718 1.1718 1.2634 1.2634 1.0189 1.0189 0.9094 0.9094 0.9854 0.8897 0.8807 0.8807 0.5438 0.3340 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22028.22000693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36546598 PAW double counting = 18947.05400185 -18802.55355209 entropy T*S EENTRO = 0.03976748 eigenvalues EBANDS = -2157.54826115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10662600 eV energy without entropy = -383.14639348 energy(sigma->0) = -383.11988183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.5655905E-04 (-0.2699317E-06) number of electron 184.0000116 magnetization augmentation part 6.1382488 magnetization Broyden mixing: rms(total) = 0.17162E-03 rms(broyden)= 0.17000E-03 rms(prec ) = 0.18350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7622 8.7772 5.6787 3.3245 2.5262 2.2396 1.8088 1.8088 1.3574 1.3574 1.1802 1.1802 1.0394 1.0394 0.9029 0.9029 1.1902 1.1359 0.9470 0.9470 0.8499 0.8499 0.5438 0.3340 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22028.21817311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36529058 PAW double counting = 18946.82920525 -18802.32879271 entropy T*S EENTRO = 0.03974528 eigenvalues EBANDS = -2157.54991670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10668256 eV energy without entropy = -383.14642783 energy(sigma->0) = -383.11993098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1130878E-04 (-0.7697631E-07) number of electron 184.0000116 magnetization augmentation part 6.1382494 magnetization Broyden mixing: rms(total) = 0.13373E-03 rms(broyden)= 0.13357E-03 rms(prec ) = 0.14776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8012 8.8394 5.9406 3.6115 2.6323 2.2738 2.2738 2.3458 1.3524 1.3524 1.1615 1.1615 1.1689 1.1689 1.0373 1.0373 0.9046 0.9046 0.9869 0.9869 0.8817 0.8793 0.8793 0.5438 0.3340 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22028.21848215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36529891 PAW double counting = 18946.84657583 -18802.34614389 entropy T*S EENTRO = 0.03974155 eigenvalues EBANDS = -2157.54964298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10669387 eV energy without entropy = -383.14643542 energy(sigma->0) = -383.11994105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1830927E-04 (-0.9083866E-07) number of electron 184.0000116 magnetization augmentation part 6.1382582 magnetization Broyden mixing: rms(total) = 0.14221E-03 rms(broyden)= 0.14212E-03 rms(prec ) = 0.15884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7838 8.9803 6.1230 3.9715 2.5120 2.5120 2.0198 2.0198 1.3079 1.3079 1.1536 1.1536 1.2917 1.2917 0.9056 0.9056 1.0170 1.0170 1.1247 1.0008 1.0008 0.8574 0.8277 0.8277 0.5438 0.3340 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22028.21546356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36523430 PAW double counting = 18946.85036068 -18802.34991086 entropy T*S EENTRO = 0.03973592 eigenvalues EBANDS = -2157.55262753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10671217 eV energy without entropy = -383.14644810 energy(sigma->0) = -383.11995748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2730689E-05 (-0.2279114E-07) number of electron 184.0000116 magnetization augmentation part 6.1382582 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15695.51425326 -Hartree energ DENC = -22028.21512164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36525004 PAW double counting = 18946.85215412 -18802.35170149 entropy T*S EENTRO = 0.03973912 eigenvalues EBANDS = -2157.55299392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10671491 eV energy without entropy = -383.14645402 energy(sigma->0) = -383.11996128 -------------------------------------------------------------------------------------------------------- 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 -57.6557 2 -57.5593 3 -57.8092 4 -57.7354 5 -57.4677 6 -58.0640 7 -93.2035 8 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-.354E+01 -.549E+01 0.279E+01 -.330E-03 -.425E-03 0.175E-03 ----------------------------------------------------------------------------------------------- -.399E+02 0.198E+02 0.922E+02 0.711E-13 0.853E-13 -.540E-12 0.399E+02 -.198E+02 -.922E+02 0.948E-02 0.396E-02 0.219E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.86113 10.51113 6.35314 0.093317 0.158924 -0.044041 11.25614 8.32133 8.54967 -0.000012 0.000013 -0.006306 13.93739 10.33416 6.16172 -0.186592 0.053469 0.120940 17.39101 7.14983 4.61977 0.078632 -0.044283 0.077107 15.55691 7.82092 6.98383 -0.020092 0.131438 -0.136932 15.07606 5.15980 4.00176 -0.004516 -0.004333 0.004401 10.30434 9.83980 8.02162 0.010852 0.056978 -0.025567 12.46997 11.44666 6.26249 0.042263 0.070081 -0.022849 7.14796 9.51070 8.35862 0.025797 -0.000287 -0.003485 5.47948 7.85169 10.20948 -0.006236 0.018958 -0.006096 7.02768 6.53688 7.87030 -0.001838 0.004320 -0.002825 17.31850 7.76935 6.39643 -0.301856 -0.089501 0.279869 16.90328 5.37063 4.35437 0.028776 -0.002876 -0.022813 19.22254 10.21646 6.88492 0.086348 0.028080 0.025709 18.95742 12.39600 8.94628 0.131922 0.060785 0.021178 18.04497 12.91482 6.10513 -0.004750 0.013844 0.113658 10.40476 11.04448 9.14880 -0.005461 0.001024 0.026375 8.71943 9.39587 7.90020 -0.040540 -0.006576 0.013195 12.55711 12.26259 7.73846 -0.065192 0.154966 -0.290965 12.48877 12.44838 4.92387 0.031789 0.075987 0.200826 18.20537 6.81155 7.41117 0.289319 -0.077008 -0.242066 17.90908 9.31651 6.45514 -0.012343 -0.202359 0.048900 17.36215 4.59852 5.76845 -0.006921 -0.005118 0.005321 17.79441 4.63483 3.15561 0.008570 -0.024198 -0.024222 6.55969 7.93703 8.83082 -0.004286 0.004321 -0.005046 7.06460 6.78245 6.16570 -0.004103 0.000256 -0.000014 4.05261 8.81734 10.10237 0.005646 0.001442 -0.001328 18.76070 11.83809 7.29150 -0.062732 0.038524 -0.093545 18.38151 12.52377 4.46437 -0.019385 0.025997 0.006649 20.54239 12.79598 9.49702 0.041087 -0.007051 -0.034518 10.87029 9.70021 5.60323 0.020662 0.077521 0.000917 10.10395 11.23980 6.02099 -0.211246 -0.029071 -0.025312 11.11748 11.68891 8.95296 -0.007327 0.001096 0.010526 11.15569 7.50043 7.82363 0.001196 -0.003488 -0.005739 10.87619 7.95980 9.51752 -0.002125 0.009404 -0.005712 12.32725 8.54003 8.67459 0.011106 -0.002139 -0.003867 14.93068 10.80048 6.18951 -0.007445 0.142522 -0.041013 13.87380 9.67527 5.28516 -0.006133 0.001127 -0.028102 13.85044 9.72004 7.06482 0.108739 -0.155873 -0.021314 13.34030 12.82344 7.87113 -0.075059 0.006159 0.049447 13.38536 12.54333 4.55102 -0.237315 0.079617 -0.003102 6.97668 10.42564 9.52813 0.001413 -0.005379 -0.006919 6.38457 10.04425 7.19276 0.001276 -0.003410 -0.004030 5.09360 6.41833 10.33190 -0.000706 -0.012721 0.007259 6.17111 8.34030 11.43706 0.002420 0.002746 -0.001428 8.40578 6.10442 8.24444 -0.002073 -0.002056 -0.002482 6.03333 5.46980 8.17620 -0.001379 -0.004963 -0.000424 7.85683 7.26587 5.74845 -0.005471 -0.003659 0.002223 6.20975 6.99957 5.65775 0.004407 -0.001595 0.002298 4.04804 9.77023 10.45694 0.002115 -0.009065 -0.004172 3.37333 8.69914 9.35454 0.008886 -0.001908 0.008700 16.80034 7.79008 3.94031 0.024178 0.018359 0.115666 18.44528 7.25507 4.32060 0.110035 -0.033275 -0.136874 18.06386 5.87706 7.14583 0.156982 -0.084742 0.113716 15.08182 8.41552 6.19969 -0.228183 -0.004977 0.096615 15.45781 8.37735 7.93857 -0.009768 -0.302610 -0.251645 14.99601 6.86948 7.01743 0.378490 0.039981 0.178313 14.79697 4.09717 3.93274 0.010541 -0.000777 0.001016 14.79672 5.64150 3.05105 -0.003307 0.001781 0.003380 14.46380 5.61525 4.79451 0.002960 0.003121 0.002258 17.44391 3.63155 5.73587 0.005290 0.009059 0.004010 17.39741 4.55138 2.27559 -0.000420 -0.005638 -0.009511 19.88803 9.64528 8.09391 -0.014982 -0.011493 -0.007811 20.17689 10.21262 5.73500 -0.034402 -0.013048 0.011094 18.13236 13.63593 9.04114 -0.018296 0.021876 -0.006849 18.46728 11.33726 9.86578 -0.024447 -0.055225 0.047797 16.55057 12.89934 6.21750 0.015882 -0.003543 -0.001818 18.55390 14.29363 6.37340 -0.008127 -0.033205 -0.005972 17.88785 11.76388 4.00778 -0.065038 -0.072983 -0.052186 19.32479 12.60245 4.09716 0.094272 0.011962 -0.030681 21.18444 12.04728 9.75848 -0.066723 0.088603 -0.033796 21.05308 13.57665 9.08323 -0.058338 -0.093912 0.054013 ----------------------------------------------------------------------------------- total drift: 0.012114 -0.007858 0.009431 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1067149051 eV energy without entropy= -383.1464540246 energy(sigma->0) = -383.11996128 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.676 1.521 0.018 2.214 4 0.672 1.493 0.013 2.178 5 0.673 1.510 0.017 2.201 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.335 1.960 8 0.674 0.964 0.317 1.955 9 0.674 0.965 0.272 1.911 10 0.678 0.982 0.237 1.897 11 0.679 0.980 0.235 1.895 12 0.669 0.962 0.336 1.967 13 0.672 0.959 0.319 1.950 14 0.674 0.966 0.272 1.912 15 0.678 0.982 0.238 1.898 16 0.679 0.978 0.239 1.895 17 1.244 2.948 0.010 4.203 18 1.233 2.980 0.004 4.217 19 1.244 2.943 0.010 4.197 20 1.248 2.932 0.011 4.191 21 1.247 2.943 0.011 4.201 22 1.236 2.968 0.005 4.209 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.212 28 0.974 2.198 0.006 3.178 29 0.963 2.240 0.014 3.217 30 0.963 2.232 0.014 3.209 31 0.159 0.002 0.000 0.161 32 0.159 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.163 0.002 0.000 0.165 39 0.163 0.002 0.000 0.165 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 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 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.149 0.006 0.000 0.155 55 0.165 0.002 0.000 0.167 56 0.160 0.002 0.000 0.162 57 0.160 0.002 0.000 0.162 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 0.152 0.001 0.000 0.153 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 0.166 70 0.161 0.004 0.000 0.166 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.12 55.77 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 312.964 User time (sec): 308.177 System time (sec): 4.787 Elapsed time (sec): 313.101 Maximum memory used (kb): 2891508. Average memory used (kb): N/A Minor page faults: 251821 Major page faults: 0 Voluntary context switches: 3625