vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 22:53:41 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 36 1.10 35 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- 55 1.10 56 1.10 57 1.10 12 1.87 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 1.72 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 1.87 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 1.65 28 1.73 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.568 0.367 0.563- 68 1.49 67 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 0.606 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 14 1.65 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 0.566- 49 1.02 48 1.02 11 1.72 27 0.469 0.555 0.363- 51 1.02 50 1.02 10 1.72 28 0.593 0.370 0.457- 14 1.73 15 1.75 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- 72 1.02 71 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 0.359 0.491 0.610- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.475 0.577 0.423- 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 0.529 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 0.532 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) 0.212837740 0.527278960 0.322402730 0.264801030 0.397118120 0.273530880 0.134606660 0.456067760 0.223650230 0.647359780 0.638519330 0.490269660 0.550905730 0.580789130 0.491728270 0.597420210 0.775631960 0.490152920 0.266770410 0.490306370 0.280551120 0.166139070 0.535793250 0.241410670 0.358219400 0.539492700 0.356623600 0.447327740 0.475064270 0.357284950 0.372571310 0.422402730 0.481093930 0.607896670 0.574688960 0.442497850 0.645003890 0.725188820 0.445465650 0.638160150 0.422044610 0.438749370 0.573292020 0.320647960 0.368385000 0.568162380 0.366589400 0.563313440 0.279397550 0.523493080 0.182807720 0.306742240 0.510584220 0.351564400 0.190629250 0.561602010 0.147118380 0.130789110 0.596937100 0.268272710 0.605559490 0.582959420 0.332708310 0.627540170 0.499988120 0.466641010 0.640663560 0.714422380 0.334970160 0.692624010 0.766520970 0.461106230 0.392994310 0.476585640 0.398236170 0.343478680 0.460218380 0.566453520 0.469148230 0.554671900 0.363321790 0.592853180 0.369901430 0.456907010 0.603391370 0.385346100 0.650338720 0.608318520 0.257982070 0.331097850 0.201226290 0.498679290 0.380886460 0.220661550 0.578109240 0.346587470 0.253830040 0.543506570 0.152056900 0.259652230 0.374166530 0.339410600 0.296532790 0.378122530 0.246749670 0.238033260 0.380014410 0.228835910 0.108086950 0.462236490 0.173596520 0.119073930 0.438305220 0.285823520 0.157016920 0.416266860 0.200020550 0.172161240 0.584698060 0.103895360 0.102418820 0.584582150 0.294366800 0.374620930 0.559471500 0.266709030 0.357095680 0.598353630 0.417686290 0.471439120 0.422647570 0.410026480 0.449526880 0.457715250 0.260624150 0.341105070 0.373223930 0.440784820 0.412057760 0.388151470 0.520354380 0.311851450 0.476684850 0.555521090 0.359486100 0.490582450 0.610467740 0.492257380 0.569717460 0.317558890 0.475062890 0.576943050 0.423284110 0.643218360 0.640070770 0.563381910 0.681415880 0.619725370 0.477846640 0.617902950 0.625353950 0.310908800 0.550972070 0.570900480 0.563592870 0.528945270 0.543880830 0.459855620 0.536360030 0.630841790 0.480605920 0.596665290 0.826056260 0.460778240 0.599476940 0.781146350 0.563094360 0.565347770 0.751458650 0.474955850 0.648722190 0.751817030 0.297023010 0.692964090 0.801576520 0.505729260 0.649723280 0.417016010 0.342016460 0.677359380 0.401695340 0.493549540 0.531518910 0.288658020 0.401240710 0.565124250 0.363537890 0.288775860 0.530997770 0.415972470 0.569580920 0.550967160 0.297170460 0.575086680 0.609963870 0.433926710 0.665283260 0.630400530 0.356227110 0.663427860 0.632950970 0.269039680 0.286840600 0.617879790 0.220215600 0.372332800 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) 0.21283774 0.52727896 0.32240273 0.26480103 0.39711812 0.27353088 0.13460666 0.45606776 0.22365023 0.64735978 0.63851933 0.49026966 0.55090573 0.58078913 0.49172827 0.59742021 0.77563196 0.49015292 0.26677041 0.49030637 0.28055112 0.16613907 0.53579325 0.24141067 0.35821940 0.53949270 0.35662360 0.44732774 0.47506427 0.35728495 0.37257131 0.42240273 0.48109393 0.60789667 0.57468896 0.44249785 0.64500389 0.72518882 0.44546565 0.63816015 0.42204461 0.43874937 0.57329202 0.32064796 0.36838500 0.56816238 0.36658940 0.56331344 0.27939755 0.52349308 0.18280772 0.30674224 0.51058422 0.35156440 0.19062925 0.56160201 0.14711838 0.13078911 0.59693710 0.26827271 0.60555949 0.58295942 0.33270831 0.62754017 0.49998812 0.46664101 0.64066356 0.71442238 0.33497016 0.69262401 0.76652097 0.46110623 0.39299431 0.47658564 0.39823617 0.34347868 0.46021838 0.56645352 0.46914823 0.55467190 0.36332179 0.59285318 0.36990143 0.45690701 0.60339137 0.38534610 0.65033872 0.60831852 0.25798207 0.33109785 0.20122629 0.49867929 0.38088646 0.22066155 0.57810924 0.34658747 0.25383004 0.54350657 0.15205690 0.25965223 0.37416653 0.33941060 0.29653279 0.37812253 0.24674967 0.23803326 0.38001441 0.22883591 0.10808695 0.46223649 0.17359652 0.11907393 0.43830522 0.28582352 0.15701692 0.41626686 0.20002055 0.17216124 0.58469806 0.10389536 0.10241882 0.58458215 0.29436680 0.37462093 0.55947150 0.26670903 0.35709568 0.59835363 0.41768629 0.47143912 0.42264757 0.41002648 0.44952688 0.45771525 0.26062415 0.34110507 0.37322393 0.44078482 0.41205776 0.38815147 0.52035438 0.31185145 0.47668485 0.55552109 0.35948610 0.49058245 0.61046774 0.49225738 0.56971746 0.31755889 0.47506289 0.57694305 0.42328411 0.64321836 0.64007077 0.56338191 0.68141588 0.61972537 0.47784664 0.61790295 0.62535395 0.31090880 0.55097207 0.57090048 0.56359287 0.52894527 0.54388083 0.45985562 0.53636003 0.63084179 0.48060592 0.59666529 0.82605626 0.46077824 0.59947694 0.78114635 0.56309436 0.56534777 0.75145865 0.47495585 0.64872219 0.75181703 0.29702301 0.69296409 0.80157652 0.50572926 0.64972328 0.41701601 0.34201646 0.67735938 0.40169534 0.49354954 0.53151891 0.28865802 0.40124071 0.56512425 0.36353789 0.28877586 0.53099777 0.41597247 0.56958092 0.55096716 0.29717046 0.57508668 0.60996387 0.43392671 0.66528326 0.63040053 0.35622711 0.66342786 0.63295097 0.26903968 0.28684060 0.61787979 0.22021560 0.37233280 position of ions in cartesian coordinates (Angst): 6.38513220 10.54557920 4.83604095 7.94403090 7.94236240 4.10296320 4.03819980 9.12135520 3.35475345 19.42079340 12.77038660 7.35404490 16.52717190 11.61578260 7.37592405 17.92260630 15.51263920 7.35229380 8.00311230 9.80612740 4.20826680 4.98417210 10.71586500 3.62116005 10.74658200 10.78985400 5.34935400 13.41983220 9.50128540 5.35927425 11.17713930 8.44805460 7.21640895 18.23690010 11.49377920 6.63746775 19.35011670 14.50377640 6.68198475 19.14480450 8.44089220 6.58124055 17.19876060 6.41295920 5.52577500 17.04487140 7.33178800 8.44970160 8.38192650 10.46986160 2.74211580 9.20226720 10.21168440 5.27346600 5.71887750 11.23204020 2.20677570 3.92367330 11.93874200 4.02409065 18.16678470 11.65918840 4.99062465 18.82620510 9.99976240 6.99961515 19.21990680 14.28844760 5.02455240 20.77872030 15.33041940 6.91659345 11.78982930 9.53171280 5.97354255 10.30436040 9.20436760 8.49680280 14.07444690 11.09343800 5.44982685 17.78559540 7.39802860 6.85360515 18.10174110 7.70692200 9.75508080 18.24955560 5.15964140 4.96646775 6.03678870 9.97358580 5.71329690 6.61984650 11.56218480 5.19881205 7.61490120 10.87013140 2.28085350 7.78956690 7.48333060 5.09115900 8.89598370 7.56245060 3.70124505 7.14099780 7.60028820 3.43253865 3.24260850 9.24472980 2.60394780 3.57221790 8.76610440 4.28735280 4.71050760 8.32533720 3.00030825 5.16483720 11.69396120 1.55843040 3.07256460 11.69164300 4.41550200 11.23862790 11.18943000 4.00063545 10.71287040 11.96707260 6.26529435 14.14317360 8.45295140 6.15039720 13.48580640 9.15430500 3.90936225 10.23315210 7.46447860 6.61177230 12.36173280 7.76302940 7.80531570 9.35554350 9.53369700 8.33281635 10.78458300 9.81164900 9.15701610 14.76772140 11.39434920 4.76338335 14.25188670 11.53886100 6.34926165 19.29655080 12.80141540 8.45072865 20.44247640 12.39450740 7.16769960 18.53708850 12.50707900 4.66363200 16.52916210 11.41800960 8.45389305 15.86835810 10.87761660 6.89783430 16.09080090 12.61683580 7.20908880 17.89995870 16.52112520 6.91167360 17.98430820 15.62292700 8.44641540 16.96043310 15.02917300 7.12433775 19.46166570 15.03634060 4.45534515 20.78892270 16.03153040 7.58593890 19.49169840 8.34032020 5.13024690 20.32078140 8.03390680 7.40324310 15.94556730 5.77316040 6.01861065 16.95372750 7.27075780 4.33163790 15.92993310 8.31944940 8.54371380 16.52901480 5.94340920 8.62630020 18.29891610 8.67853420 9.97924890 18.91201590 7.12454220 9.95141790 18.98852910 5.38079360 4.30260900 18.53639370 4.40431200 5.58499200 -------------------------------------------------------------------------------------------------------- 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 563022. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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 2394 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) : 0.1450223E+04 (-0.4420823E+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 = 14624.79485278 -Hartree energ DENC = -20142.30500574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07441130 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01058507 eigenvalues EBANDS = -1102.20188692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.22290868 eV energy without entropy = 1450.21232361 energy(sigma->0) = 1450.21938032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217501E+04 (-0.1142797E+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 = 14624.79485278 -Hartree energ DENC = -20142.30500574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07441130 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06049853 eigenvalues EBANDS = -2319.75325800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.72145106 eV energy without entropy = 232.66095253 energy(sigma->0) = 232.70128489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5974334E+03 (-0.5941391E+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 = 14624.79485278 -Hartree energ DENC = -20142.30500574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07441130 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02174029 eigenvalues EBANDS = -2917.14785690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.71190608 eV energy without entropy = -364.73364637 energy(sigma->0) = -364.71915284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6850344E+02 (-0.6826735E+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 = 14624.79485278 -Hartree energ DENC = -20142.30500574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07441130 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03937431 eigenvalues EBANDS = -2985.66893026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21534542 eV energy without entropy = -433.25471973 energy(sigma->0) = -433.22847019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1506811E+01 (-0.1504033E+01) number of electron 184.0000121 magnetization augmentation part 8.2866037 magnetization Broyden mixing: rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44212E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20142.30500574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07441130 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03966217 eigenvalues EBANDS = -2987.17602896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.72215626 eV energy without entropy = -434.76181843 energy(sigma->0) = -434.73537698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4580695E+02 (-0.1479508E+02) number of electron 184.0000099 magnetization augmentation part 6.3908017 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20570.45625027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.33027520 PAW double counting = 10123.66851721 -9978.17625436 entropy T*S EENTRO = 0.04954163 eigenvalues EBANDS = -2533.36759515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.91520737 eV energy without entropy = -388.96474900 energy(sigma->0) = -388.93172125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3426736E+01 (-0.1348403E+01) number of electron 184.0000098 magnetization augmentation part 6.1004374 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01 rms(prec ) = 0.10662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 1.2863 1.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20713.00584657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.49026786 PAW double counting = 15017.08467801 -14872.31015287 entropy T*S EENTRO = 0.03030701 eigenvalues EBANDS = -2394.81428301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.48847119 eV energy without entropy = -385.51877820 energy(sigma->0) = -385.49857353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1454263E+01 (-0.2380116E+00) number of electron 184.0000100 magnetization augmentation part 6.1958011 magnetization Broyden mixing: rms(total) = 0.43595E+00 rms(broyden)= 0.43587E+00 rms(prec ) = 0.45514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 2.2648 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20786.78627094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.46297912 PAW double counting = 17238.50515468 -17093.94522180 entropy T*S EENTRO = 0.03296433 eigenvalues EBANDS = -2323.34037205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03420829 eV energy without entropy = -384.06717262 energy(sigma->0) = -384.04519640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5441113E+00 (-0.1524235E+00) number of electron 184.0000101 magnetization augmentation part 6.1684432 magnetization Broyden mixing: rms(total) = 0.12733E+00 rms(broyden)= 0.12719E+00 rms(prec ) = 0.14564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 2.2863 1.1204 0.9415 0.9415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20869.18589574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61199705 PAW double counting = 18924.93915482 -18780.68691568 entropy T*S EENTRO = 0.01646999 eigenvalues EBANDS = -2244.22146579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49009697 eV energy without entropy = -383.50656696 energy(sigma->0) = -383.49558696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8183280E-01 (-0.1575492E-01) number of electron 184.0000100 magnetization augmentation part 6.1593728 magnetization Broyden mixing: rms(total) = 0.97940E-01 rms(broyden)= 0.97895E-01 rms(prec ) = 0.11511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 2.2639 1.2134 0.9521 1.0335 1.0335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20887.14921400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07975732 PAW double counting = 18992.52353480 -18848.24154086 entropy T*S EENTRO = 0.04008519 eigenvalues EBANDS = -2226.69744500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40826416 eV energy without entropy = -383.44834936 energy(sigma->0) = -383.42162589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1855238E-01 (-0.2624827E-01) number of electron 184.0000100 magnetization augmentation part 6.1592172 magnetization Broyden mixing: rms(total) = 0.82995E-01 rms(broyden)= 0.82818E-01 rms(prec ) = 0.97240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2175 2.2351 1.4711 1.0240 1.0240 0.7753 0.7753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20902.36506779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34218649 PAW double counting = 18997.47450390 -18853.13881781 entropy T*S EENTRO = 0.03541253 eigenvalues EBANDS = -2211.77448748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38971178 eV energy without entropy = -383.42512431 energy(sigma->0) = -383.40151596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2302036E-01 (-0.1412580E-01) number of electron 184.0000100 magnetization augmentation part 6.1551912 magnetization Broyden mixing: rms(total) = 0.78581E-01 rms(broyden)= 0.78373E-01 rms(prec ) = 0.92590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0691 2.2603 1.3883 0.9612 0.9612 0.8111 0.8111 0.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20912.82624800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55638686 PAW double counting = 19003.35440540 -18858.99654077 entropy T*S EENTRO = 0.04421616 eigenvalues EBANDS = -2201.53546945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36669143 eV energy without entropy = -383.41090759 energy(sigma->0) = -383.38143015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1009517E-01 (-0.3067002E-02) number of electron 184.0000100 magnetization augmentation part 6.1532928 magnetization Broyden mixing: rms(total) = 0.47582E-01 rms(broyden)= 0.47547E-01 rms(prec ) = 0.61976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1285 2.0595 2.0595 1.0381 1.0381 0.8933 0.8933 0.5232 0.5232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20914.46287969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58936100 PAW double counting = 19007.24772862 -18862.88866820 entropy T*S EENTRO = 0.04398530 eigenvalues EBANDS = -2199.92268166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35659626 eV energy without entropy = -383.40058155 energy(sigma->0) = -383.37125802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5770209E-02 (-0.5927175E-02) number of electron 184.0000100 magnetization augmentation part 6.1532769 magnetization Broyden mixing: rms(total) = 0.77696E-01 rms(broyden)= 0.77463E-01 rms(prec ) = 0.90042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1401 2.4477 2.4477 1.1033 1.1033 0.8696 0.6243 0.6243 0.5204 0.5204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20930.93365029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82325662 PAW double counting = 18974.01629925 -18829.60671978 entropy T*S EENTRO = 0.04854202 eigenvalues EBANDS = -2183.73511225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35082605 eV energy without entropy = -383.39936807 energy(sigma->0) = -383.36700672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1121720E-01 (-0.9282362E-02) number of electron 184.0000100 magnetization augmentation part 6.1532376 magnetization Broyden mixing: rms(total) = 0.39384E-01 rms(broyden)= 0.39072E-01 rms(prec ) = 0.47117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 2.6553 2.6553 1.0841 1.0841 0.9315 0.8513 0.8513 0.4746 0.4746 0.3637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20944.26892231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03465827 PAW double counting = 18967.79069566 -18823.35381961 entropy T*S EENTRO = 0.04703398 eigenvalues EBANDS = -2170.62581322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33960884 eV energy without entropy = -383.38664283 energy(sigma->0) = -383.35528684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5882757E-03 (-0.7484564E-03) number of electron 184.0000100 magnetization augmentation part 6.1502561 magnetization Broyden mixing: rms(total) = 0.19602E-01 rms(broyden)= 0.19553E-01 rms(prec ) = 0.26626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 3.0313 2.6001 1.1073 1.1073 0.9052 0.9052 0.9265 0.7662 0.4969 0.4969 0.3831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20952.49914642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14779123 PAW double counting = 18957.49342087 -18813.04617542 entropy T*S EENTRO = 0.04819518 eigenvalues EBANDS = -2162.52084093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34019712 eV energy without entropy = -383.38839230 energy(sigma->0) = -383.35626218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7014437E-02 (-0.4990255E-03) number of electron 184.0000100 magnetization augmentation part 6.1482865 magnetization Broyden mixing: rms(total) = 0.17580E-01 rms(broyden)= 0.17544E-01 rms(prec ) = 0.22512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 3.1693 2.5333 1.3519 1.3519 0.9465 0.9465 1.0344 0.8277 0.8277 0.4874 0.4874 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20961.57106555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23900783 PAW double counting = 18941.81923873 -18797.36484756 entropy T*S EENTRO = 0.05067831 eigenvalues EBANDS = -2153.55678169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34721156 eV energy without entropy = -383.39788987 energy(sigma->0) = -383.36410433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.9818478E-02 (-0.5053420E-03) number of electron 184.0000100 magnetization augmentation part 6.1479005 magnetization Broyden mixing: rms(total) = 0.11491E-01 rms(broyden)= 0.11459E-01 rms(prec ) = 0.14960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2112 3.6367 2.4991 1.4656 1.4656 0.9642 0.9642 0.9403 0.9403 0.7564 0.7564 0.4885 0.4885 0.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20968.31925984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28582861 PAW double counting = 18936.19272360 -18791.73805452 entropy T*S EENTRO = 0.05078913 eigenvalues EBANDS = -2146.86561539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35703003 eV energy without entropy = -383.40781916 energy(sigma->0) = -383.37395974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4946742E-02 (-0.2008192E-03) number of electron 184.0000100 magnetization augmentation part 6.1484898 magnetization Broyden mixing: rms(total) = 0.10823E-01 rms(broyden)= 0.10816E-01 rms(prec ) = 0.13038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2250 3.8819 2.4771 1.4557 1.4557 1.0018 1.0018 0.9447 0.9389 0.9389 0.8476 0.8476 0.4889 0.4889 0.3800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20972.26289282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30779882 PAW double counting = 18929.98580907 -18785.52647542 entropy T*S EENTRO = 0.05018062 eigenvalues EBANDS = -2142.95295541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36197677 eV energy without entropy = -383.41215739 energy(sigma->0) = -383.37870365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4322253E-02 (-0.1654310E-03) number of electron 184.0000100 magnetization augmentation part 6.1484608 magnetization Broyden mixing: rms(total) = 0.67552E-02 rms(broyden)= 0.67342E-02 rms(prec ) = 0.90431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 4.9236 2.4122 2.4122 1.1909 1.1100 1.1100 0.9678 0.9678 0.8499 0.8499 0.7573 0.7573 0.4894 0.4894 0.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20974.65411865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32198751 PAW double counting = 18929.72076842 -18785.26084219 entropy T*S EENTRO = 0.05091553 eigenvalues EBANDS = -2140.58156803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36629903 eV energy without entropy = -383.41721456 energy(sigma->0) = -383.38327087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7348207E-02 (-0.1500551E-03) number of electron 184.0000100 magnetization augmentation part 6.1480361 magnetization Broyden mixing: rms(total) = 0.71418E-02 rms(broyden)= 0.71269E-02 rms(prec ) = 0.82393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2955 5.1093 2.4418 2.4418 1.1757 1.1757 1.1819 0.9470 0.9470 0.9474 0.9474 0.7385 0.7385 0.4895 0.4895 0.3800 0.5769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20978.74012605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33728310 PAW double counting = 18929.15684442 -18784.69570981 entropy T*S EENTRO = 0.05012329 eigenvalues EBANDS = -2136.51862056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37364723 eV energy without entropy = -383.42377052 energy(sigma->0) = -383.39035500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2990454E-02 (-0.2356126E-04) number of electron 184.0000100 magnetization augmentation part 6.1482906 magnetization Broyden mixing: rms(total) = 0.33851E-02 rms(broyden)= 0.33775E-02 rms(prec ) = 0.43955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 5.9104 2.8204 2.2569 2.0108 0.9397 0.9397 1.1903 1.1903 0.9214 0.9214 0.8303 0.8303 0.8360 0.4893 0.4893 0.3800 0.6034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20979.43886471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33620065 PAW double counting = 18930.54333031 -18786.08187999 entropy T*S EENTRO = 0.05045041 eigenvalues EBANDS = -2135.82243274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37663769 eV energy without entropy = -383.42708810 energy(sigma->0) = -383.39345449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7456835E-02 (-0.5631209E-04) number of electron 184.0000100 magnetization augmentation part 6.1480461 magnetization Broyden mixing: rms(total) = 0.30227E-02 rms(broyden)= 0.30151E-02 rms(prec ) = 0.34881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4246 6.8470 3.1030 2.2555 1.8252 0.9717 0.9717 1.2117 1.2117 1.0214 1.0214 1.0078 0.4893 0.4893 0.7380 0.7380 0.3800 0.6837 0.6763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20981.14587276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33051864 PAW double counting = 18935.17322777 -18790.71148781 entropy T*S EENTRO = 0.05065085 eigenvalues EBANDS = -2134.11768959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38409452 eV energy without entropy = -383.43474537 energy(sigma->0) = -383.40097814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1645796E-02 (-0.1696827E-04) number of electron 184.0000100 magnetization augmentation part 6.1480232 magnetization Broyden mixing: rms(total) = 0.16515E-02 rms(broyden)= 0.16452E-02 rms(prec ) = 0.20398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 7.0656 3.2408 2.3526 1.7577 1.7577 0.9552 0.9552 1.0109 1.0109 0.8622 0.8622 0.9097 0.8437 0.8437 0.4893 0.4893 0.3800 0.6082 0.6082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20981.64456816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32895782 PAW double counting = 18934.33602469 -18789.87370997 entropy T*S EENTRO = 0.05039759 eigenvalues EBANDS = -2133.61940066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38574032 eV energy without entropy = -383.43613791 energy(sigma->0) = -383.40253951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1336776E-02 (-0.5695899E-05) number of electron 184.0000100 magnetization augmentation part 6.1480325 magnetization Broyden mixing: rms(total) = 0.12884E-02 rms(broyden)= 0.12869E-02 rms(prec ) = 0.16012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 7.3549 3.4663 2.1704 1.9968 1.4638 1.4638 1.1436 1.1436 0.9681 0.9681 0.9798 0.8530 0.8530 0.4894 0.4894 0.3800 0.7036 0.7036 0.6720 0.6720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20981.75967248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32673917 PAW double counting = 18934.56361879 -18790.10138469 entropy T*S EENTRO = 0.05041801 eigenvalues EBANDS = -2133.50335428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38707710 eV energy without entropy = -383.43749511 energy(sigma->0) = -383.40388310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1334308E-02 (-0.6857978E-05) number of electron 184.0000100 magnetization augmentation part 6.1480922 magnetization Broyden mixing: rms(total) = 0.18043E-02 rms(broyden)= 0.17995E-02 rms(prec ) = 0.20743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 7.6315 4.0155 2.4051 2.4051 1.4854 1.4854 1.3257 0.9655 0.9655 1.0746 1.0746 0.8562 0.8562 0.4894 0.4894 0.7714 0.7714 0.6830 0.6830 0.3800 0.6297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20981.90947310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32436758 PAW double counting = 18934.97002737 -18790.50755457 entropy T*S EENTRO = 0.05059110 eigenvalues EBANDS = -2133.35292816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38841140 eV energy without entropy = -383.43900250 energy(sigma->0) = -383.40527510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1037794E-02 (-0.5889034E-05) number of electron 184.0000100 magnetization augmentation part 6.1480417 magnetization Broyden mixing: rms(total) = 0.50074E-03 rms(broyden)= 0.49445E-03 rms(prec ) = 0.61101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5403 8.0788 4.6531 2.5377 2.5377 1.6216 1.6216 0.9571 0.9571 1.1182 1.1182 1.0343 1.0343 0.8496 0.8496 0.4894 0.4894 0.3800 0.6994 0.6994 0.7591 0.7591 0.6428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20981.98579054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32227404 PAW double counting = 18934.81973303 -18790.35724718 entropy T*S EENTRO = 0.05050496 eigenvalues EBANDS = -2133.27548189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38944920 eV energy without entropy = -383.43995415 energy(sigma->0) = -383.40628418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3281430E-03 (-0.1083649E-05) number of electron 184.0000100 magnetization augmentation part 6.1480038 magnetization Broyden mixing: rms(total) = 0.58087E-03 rms(broyden)= 0.57891E-03 rms(prec ) = 0.65807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5730 8.2399 4.9530 2.6287 2.6287 1.8910 1.8910 1.1530 1.1530 0.9692 0.9692 0.9878 0.9878 0.9318 0.9318 0.8416 0.8416 0.4894 0.4894 0.3800 0.6960 0.6960 0.7751 0.6535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20982.02498649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32185434 PAW double counting = 18934.79315593 -18790.33073852 entropy T*S EENTRO = 0.05048883 eigenvalues EBANDS = -2133.23610981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38977734 eV energy without entropy = -383.44026617 energy(sigma->0) = -383.40660695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2027883E-03 (-0.5921516E-06) number of electron 184.0000100 magnetization augmentation part 6.1479956 magnetization Broyden mixing: rms(total) = 0.41775E-03 rms(broyden)= 0.41748E-03 rms(prec ) = 0.47900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6009 8.3367 5.5301 2.7512 2.5997 2.0568 2.0568 1.2615 1.2615 0.9659 0.9659 1.0278 1.0278 0.8399 0.8399 0.4894 0.4894 0.9691 0.9691 0.3800 0.6940 0.6940 0.7823 0.7823 0.6492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20982.05342799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32174234 PAW double counting = 18934.58060365 -18790.11820014 entropy T*S EENTRO = 0.05046747 eigenvalues EBANDS = -2133.20772384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38998013 eV energy without entropy = -383.44044760 energy(sigma->0) = -383.40680262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1035125E-03 (-0.4143796E-06) number of electron 184.0000100 magnetization augmentation part 6.1480008 magnetization Broyden mixing: rms(total) = 0.15268E-03 rms(broyden)= 0.15056E-03 rms(prec ) = 0.19096E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6102 8.5213 5.5810 2.7599 2.7599 2.0395 1.8390 1.8390 0.9657 0.9657 1.0838 1.0838 1.1618 0.4894 0.4894 0.8501 0.8501 1.0772 0.3800 0.9210 0.9210 0.6943 0.6943 0.8205 0.8205 0.6462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20982.06122095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32160191 PAW double counting = 18934.62676730 -18790.16439087 entropy T*S EENTRO = 0.05048924 eigenvalues EBANDS = -2133.19988865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39008364 eV energy without entropy = -383.44057288 energy(sigma->0) = -383.40691339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5300326E-04 (-0.1937196E-06) number of electron 184.0000100 magnetization augmentation part 6.1480067 magnetization Broyden mixing: rms(total) = 0.17058E-03 rms(broyden)= 0.17013E-03 rms(prec ) = 0.19412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6561 8.6503 6.0680 3.4547 2.4437 2.4437 1.9225 1.9225 1.2613 1.2613 0.9638 0.9638 1.0953 1.0953 0.4894 0.4894 0.8486 0.8486 0.3800 0.9600 0.9600 0.6954 0.6954 0.8733 0.8129 0.8129 0.6453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20982.08078009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32167174 PAW double counting = 18934.50283213 -18790.04043834 entropy T*S EENTRO = 0.05047755 eigenvalues EBANDS = -2133.18045802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39013664 eV energy without entropy = -383.44061420 energy(sigma->0) = -383.40696250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4007465E-04 (-0.1922592E-06) number of electron 184.0000100 magnetization augmentation part 6.1480044 magnetization Broyden mixing: rms(total) = 0.13452E-03 rms(broyden)= 0.13440E-03 rms(prec ) = 0.14971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6393 8.6983 6.1556 3.6076 2.6080 2.3902 1.7971 1.7971 1.3179 1.3179 0.9635 0.9635 1.0855 1.0855 1.0972 0.8495 0.8495 0.4894 0.4894 0.9551 0.9551 0.3800 0.6953 0.6953 0.8069 0.8069 0.7582 0.6449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20982.08929730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32181711 PAW double counting = 18934.57095315 -18790.10858639 entropy T*S EENTRO = 0.05048761 eigenvalues EBANDS = -2133.17210927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39017672 eV energy without entropy = -383.44066433 energy(sigma->0) = -383.40700592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7132978E-05 (-0.5550347E-07) number of electron 184.0000100 magnetization augmentation part 6.1480044 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.79485278 -Hartree energ DENC = -20982.09124308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32181019 PAW double counting = 18934.56051830 -18790.09816323 entropy T*S EENTRO = 0.05048214 eigenvalues EBANDS = -2133.17014655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39018385 eV energy without entropy = -383.44066599 energy(sigma->0) = -383.40701123 -------------------------------------------------------------------------------------------------------- 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 -57.5843 2 -57.4236 3 -57.9645 4 -57.6568 5 -57.5582 6 -58.0303 7 -93.0683 8 -93.5213 9 -93.0486 10 -92.7845 11 -92.7600 12 -93.1907 13 -93.5843 14 -93.1297 15 -92.8092 16 -92.7716 17 -79.3694 18 -79.7103 19 -80.4305 20 -80.2447 21 -79.5291 22 -79.8146 23 -80.5068 24 -80.3050 25 -71.9688 26 -72.1999 27 -72.2615 28 -71.9221 29 -72.1353 30 -72.3091 31 -41.6994 32 -41.6061 33 -43.4110 34 -41.2182 35 -41.1739 36 -41.2800 37 -41.7606 38 -41.7968 39 -41.7313 40 -44.7569 41 -44.6902 42 -39.7484 43 -39.7266 44 -39.7068 45 -39.7613 46 -39.7109 47 -39.7848 48 -42.8975 49 -42.9194 50 -42.9007 51 -42.9967 52 -41.7711 53 -41.6869 54 -43.5506 55 -41.4331 56 -41.3908 57 -41.5038 58 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-5.8875 2.00000 89 -5.3768 2.06045 90 -5.3737 2.05816 91 -5.3273 1.98588 92 -5.2983 1.89550 93 -0.8338 -0.00000 94 -0.7613 -0.00000 95 -0.3711 -0.00000 96 -0.2984 -0.00000 97 -0.1904 -0.00000 98 -0.1078 -0.00000 99 -0.0459 -0.00000 100 -0.0018 -0.00000 101 0.1528 -0.00000 102 0.2564 0.00000 103 0.2878 0.00000 104 0.3461 0.00000 105 0.3864 0.00000 106 0.4108 0.00000 107 0.5275 0.00000 108 0.5449 0.00000 109 0.5717 0.00000 110 0.6179 0.00000 111 0.6650 0.00000 112 0.6729 0.00000 113 0.6776 0.00000 114 0.7074 0.00000 115 0.7490 0.00000 116 0.7802 0.00000 117 0.8105 0.00000 118 0.8226 0.00000 119 0.8456 0.00000 120 0.8605 0.00000 121 0.9131 0.00000 122 0.9204 0.00000 123 0.9426 0.00000 124 1.0561 0.00000 125 1.0712 0.00000 126 1.0806 0.00000 127 1.0980 0.00000 128 1.1201 0.00000 129 1.1661 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.243 -3.067 0.101 0.203 -0.037 0.015 0.032 -0.006 -3.067 1.327 -0.076 -0.160 0.036 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4976.67672 4131.96896 5516.13640 667.71893 -456.85537 1338.73329 Hartree 6943.69999 6269.29809 7769.10086 566.47148 -385.38298 1284.80882 E(xc) -723.85810 -724.21529 -723.97964 0.27422 -0.29846 -0.02079 Local -13911.64301-12390.48067-15252.82304 -1226.43965 820.47142 -2625.23891 n-local -65.20759 -62.86797 -64.75885 -0.05729 -0.27333 -1.39936 augment 10.94041 10.19429 10.08180 -0.35710 1.46123 -0.04767 Kinetic 2746.44055 2742.33810 2722.62009 -7.25555 20.92010 3.84945 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1882772 -11.0017504 -10.8596460 0.3550569 0.0426119 0.6848379 in kB -1.8137141 -1.9585284 -1.9332310 0.0632071 0.0075858 0.1219146 external PRESSURE = -1.9018245 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.993E+02 -.309E+02 -.107E+03 -.981E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 -.317E-04 -.144E-04 0.141E-03 0.582E+02 0.183E+03 0.280E+02 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-.375E-04 -.293E+02 -.578E+02 -.556E+02 0.306E+02 0.647E+02 0.573E+02 -.133E+01 -.687E+01 -.167E+01 -.119E-04 -.574E-04 -.513E-04 -.765E+02 0.575E+02 -.451E+02 0.822E+02 -.617E+02 0.465E+02 -.567E+01 0.415E+01 -.147E+01 -.476E-04 0.380E-04 -.827E-04 -.708E+02 0.120E+02 0.649E+02 0.759E+02 -.105E+02 -.697E+02 -.514E+01 -.153E+01 0.477E+01 -.255E-05 0.353E-04 0.671E-04 -.356E+02 0.836E+02 -.329E+02 0.376E+02 -.889E+02 0.372E+02 -.195E+01 0.539E+01 -.431E+01 -.253E-06 0.784E-04 0.191E-04 ----------------------------------------------------------------------------------------------- 0.395E+02 -.592E+02 -.314E+02 0.213E-12 0.171E-12 -.639E-13 -.395E+02 0.592E+02 0.314E+02 0.160E-02 -.392E-02 0.208E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38513 10.54558 4.83604 0.000268 0.003211 -0.007056 7.94403 7.94236 4.10296 0.006381 0.000799 0.002766 4.03820 9.12136 3.35475 0.001367 -0.002635 -0.000878 19.42079 12.77039 7.35404 0.010625 0.016727 0.009059 16.52717 11.61578 7.37592 0.083892 0.129097 0.021091 17.92261 15.51264 7.35229 -0.001754 -0.002669 0.005431 8.00311 9.80613 4.20827 -0.000057 0.002741 0.008489 4.98417 10.71586 3.62116 -0.002068 -0.004013 -0.002721 10.74658 10.78985 5.34935 0.008760 -0.001637 0.002275 13.41983 9.50129 5.35927 -0.049456 -0.097114 -0.030172 11.17714 8.44805 7.21641 0.012161 -0.002621 -0.002506 18.23690 11.49378 6.63747 0.036997 0.028279 -0.015265 19.35012 14.50378 6.68198 -0.005577 -0.009108 -0.012735 19.14480 8.44089 6.58124 0.005616 0.027596 0.014057 17.19876 6.41296 5.52578 -0.001976 0.018620 0.004321 17.04487 7.33179 8.44970 0.021097 0.005583 0.037621 8.38193 10.46986 2.74212 -0.006713 -0.015759 -0.002117 9.20227 10.21168 5.27347 -0.009868 -0.002531 -0.008665 5.71888 11.23204 2.20678 0.006044 -0.002319 0.009986 3.92367 11.93874 4.02409 0.013237 -0.010114 0.001111 18.16678 11.65919 4.99062 -0.024941 0.024642 0.030535 18.82621 9.99976 6.99962 0.018803 -0.045314 -0.001977 19.21991 14.28845 5.02455 0.003086 0.006532 -0.000501 20.77872 15.33042 6.91659 0.009019 0.014504 0.005464 11.78983 9.53171 5.97354 -0.044319 -0.000385 0.016725 10.30436 9.20437 8.49680 -0.020061 0.002025 0.000071 14.07445 11.09344 5.44983 -0.064030 0.122616 -0.128721 17.78560 7.39803 6.85361 -0.006800 -0.011982 -0.019222 18.10174 7.70692 9.75508 -0.026244 -0.018879 -0.024160 18.24956 5.15964 4.96647 0.008130 -0.003710 -0.018994 6.03679 9.97359 5.71330 -0.000141 -0.002242 -0.002695 6.61985 11.56218 5.19881 0.005840 0.004040 -0.004020 7.61490 10.87013 2.28085 0.004503 0.000923 -0.005376 7.78957 7.48333 5.09116 -0.000651 -0.004184 -0.006469 8.89598 7.56245 3.70125 -0.005840 -0.004436 0.005590 7.14100 7.60029 3.43254 -0.004403 -0.000309 -0.000410 3.24261 9.24473 2.60395 0.000549 0.003924 -0.000484 3.57222 8.76610 4.28735 -0.001739 0.001638 0.002021 4.71051 8.32534 3.00031 -0.002238 -0.000819 0.000671 5.16484 11.69396 1.55843 -0.013625 0.009297 -0.009882 3.07256 11.69164 4.41550 -0.009470 -0.008305 0.007708 11.23863 11.18943 4.00064 -0.002701 0.000951 0.010188 10.71287 11.96707 6.26529 0.001081 -0.002682 -0.001553 14.14317 8.45295 6.15040 -0.007613 0.036221 -0.021885 13.48581 9.15430 3.90936 -0.001223 -0.020990 -0.020998 10.23315 7.46448 6.61177 0.003433 0.004766 -0.001940 12.36173 7.76303 7.80532 -0.000836 0.000256 -0.005825 9.35554 9.53370 8.33282 0.006664 -0.002383 0.000449 10.78458 9.81165 9.15702 -0.001322 0.005377 0.002077 14.76772 11.39435 4.76338 -0.079426 -0.042750 0.055256 14.25189 11.53886 6.34926 -0.172440 -0.021780 -0.173165 19.29655 12.80142 8.45073 0.005021 -0.002174 -0.015063 20.44248 12.39451 7.16770 0.012558 0.007988 -0.002873 18.53709 12.50708 4.66363 -0.011994 -0.023094 0.011067 16.52916 11.41801 8.45389 0.034531 0.004215 0.151879 15.86836 10.87762 6.89783 0.202726 -0.052379 0.086925 16.09080 12.61684 7.20909 0.062161 -0.070751 0.033644 17.89996 16.52113 6.91167 -0.000803 0.005342 -0.004016 17.98431 15.62293 8.44642 -0.000593 0.002377 0.000818 16.96043 15.02917 7.12434 0.006544 0.006825 0.002051 19.46167 15.03634 4.45535 -0.000356 -0.007249 0.001391 20.78892 16.03153 7.58594 0.002135 -0.005046 -0.007254 19.49170 8.34032 5.13025 -0.000551 0.004122 -0.000385 20.32078 8.03391 7.40324 0.000885 0.006181 0.001274 15.94557 5.77316 6.01861 0.001679 0.002225 -0.001281 16.95373 7.27076 4.33164 0.000792 -0.005720 0.007729 15.92993 8.31945 8.54371 -0.006774 0.000739 0.007860 16.52901 5.94341 8.62630 0.002989 -0.007001 -0.003224 18.29892 8.67853 9.97925 0.003638 0.010508 -0.000543 18.91202 7.12454 9.95142 0.006058 0.001991 0.004270 18.98853 5.38079 4.30261 -0.014863 -0.001180 0.004343 18.53639 4.40431 5.58499 -0.005804 -0.006612 -0.001179 ----------------------------------------------------------------------------------- total drift: -0.024675 -0.004227 0.024734 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3901838520 eV energy without entropy= -383.4406659943 energy(sigma->0) = -383.40701123 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.674 1.509 0.017 2.200 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.679 0.986 0.240 1.905 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.274 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.895 17 1.244 2.949 0.010 4.204 18 1.236 2.970 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 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.963 2.235 0.014 3.212 27 0.965 2.236 0.014 3.214 28 0.975 2.196 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 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 0.152 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 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563022. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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): 720.089 User time (sec): 649.218 System time (sec): 70.872 Elapsed time (sec): 721.299 Maximum memory used (kb): 1307092. Average memory used (kb): N/A Minor page faults: 388561 Major page faults: 0 Voluntary context switches: 12715