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 22:28:39 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.551 0.581 0.491- 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 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.608 0.575 0.442- 22 1.65 21 1.65 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 1.64 28 1.74 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 0.524 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 1.65 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.343 0.460 0.566- 48 1.02 49 1.02 11 1.73 27 0.469 0.555 0.364- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.74 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- 71 1.02 72 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.544 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.294- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.458 0.261- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.359 0.491 0.610- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.475 0.577 0.424- 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) 0.212829530 0.527273490 0.322378620 0.264795180 0.397110160 0.273518130 0.134596810 0.456070980 0.223627690 0.647367280 0.638530780 0.490327330 0.550774760 0.580834310 0.491419710 0.597424750 0.775617850 0.490174170 0.266770670 0.490308380 0.280527940 0.166123390 0.535798680 0.241408930 0.358213830 0.539485760 0.356594310 0.447408490 0.475054270 0.357397320 0.372574180 0.422392230 0.481029040 0.607874910 0.574689600 0.442392100 0.644999260 0.725166550 0.445458710 0.638187260 0.422073190 0.438771990 0.573294300 0.320681930 0.368379700 0.568197650 0.366585540 0.563413910 0.279394560 0.523522360 0.182788640 0.306714470 0.510575690 0.351547370 0.190626970 0.561591470 0.147104880 0.130778150 0.596967000 0.268237340 0.605609080 0.582968620 0.332745660 0.627560140 0.499930480 0.466662750 0.640678980 0.714434730 0.335007890 0.692646230 0.766523690 0.461135790 0.392959940 0.476578790 0.398229710 0.343461030 0.460226130 0.566435430 0.469380470 0.554788600 0.363583370 0.592850930 0.369876630 0.456886720 0.603390940 0.385335240 0.650342210 0.608345570 0.257985240 0.331118900 0.201210810 0.498680880 0.380886180 0.220643170 0.578112340 0.346581170 0.253811810 0.543508450 0.152047490 0.259639460 0.374176730 0.339406360 0.296521030 0.378138480 0.246720290 0.238019080 0.380014240 0.228805190 0.108074470 0.462231880 0.173579290 0.119063940 0.438305820 0.285798380 0.157004460 0.416272390 0.200001420 0.172149430 0.584703380 0.103863800 0.102401090 0.584589180 0.294345700 0.374612400 0.559474410 0.266659670 0.357082570 0.598371880 0.417685440 0.471418490 0.422624890 0.410013480 0.449508470 0.457728720 0.260578470 0.341088770 0.373222670 0.440770630 0.412041430 0.388157980 0.520346560 0.311837950 0.476685820 0.555501970 0.359485160 0.490590380 0.610468270 0.492238860 0.569702440 0.317521570 0.475197030 0.576912070 0.423545770 0.643227600 0.640070710 0.563402640 0.681428010 0.619705360 0.477866850 0.617908320 0.625330950 0.310943160 0.550955500 0.570858980 0.563566680 0.528694020 0.543888550 0.459643260 0.536353970 0.630808070 0.480603130 0.596678870 0.826056900 0.460802360 0.599489540 0.781142610 0.563104770 0.565363090 0.751450320 0.474973580 0.648730880 0.751809540 0.297054760 0.692975130 0.801573960 0.505752020 0.649733270 0.417006690 0.342040870 0.677364220 0.401687050 0.493555880 0.531524910 0.288645400 0.401270640 0.565138470 0.363530690 0.288802850 0.531008630 0.415975770 0.569572430 0.550974850 0.297183970 0.575099070 0.609977060 0.433926620 0.665305630 0.630404690 0.356226370 0.663432040 0.632965360 0.269034300 0.286872000 0.617901870 0.220206690 0.372370170 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) 0.21282953 0.52727349 0.32237862 0.26479518 0.39711016 0.27351813 0.13459681 0.45607098 0.22362769 0.64736728 0.63853078 0.49032733 0.55077476 0.58083431 0.49141971 0.59742475 0.77561785 0.49017417 0.26677067 0.49030838 0.28052794 0.16612339 0.53579868 0.24140893 0.35821383 0.53948576 0.35659431 0.44740849 0.47505427 0.35739732 0.37257418 0.42239223 0.48102904 0.60787491 0.57468960 0.44239210 0.64499926 0.72516655 0.44545871 0.63818726 0.42207319 0.43877199 0.57329430 0.32068193 0.36837970 0.56819765 0.36658554 0.56341391 0.27939456 0.52352236 0.18278864 0.30671447 0.51057569 0.35154737 0.19062697 0.56159147 0.14710488 0.13077815 0.59696700 0.26823734 0.60560908 0.58296862 0.33274566 0.62756014 0.49993048 0.46666275 0.64067898 0.71443473 0.33500789 0.69264623 0.76652369 0.46113579 0.39295994 0.47657879 0.39822971 0.34346103 0.46022613 0.56643543 0.46938047 0.55478860 0.36358337 0.59285093 0.36987663 0.45688672 0.60339094 0.38533524 0.65034221 0.60834557 0.25798524 0.33111890 0.20121081 0.49868088 0.38088618 0.22064317 0.57811234 0.34658117 0.25381181 0.54350845 0.15204749 0.25963946 0.37417673 0.33940636 0.29652103 0.37813848 0.24672029 0.23801908 0.38001424 0.22880519 0.10807447 0.46223188 0.17357929 0.11906394 0.43830582 0.28579838 0.15700446 0.41627239 0.20000142 0.17214943 0.58470338 0.10386380 0.10240109 0.58458918 0.29434570 0.37461240 0.55947441 0.26665967 0.35708257 0.59837188 0.41768544 0.47141849 0.42262489 0.41001348 0.44950847 0.45772872 0.26057847 0.34108877 0.37322267 0.44077063 0.41204143 0.38815798 0.52034656 0.31183795 0.47668582 0.55550197 0.35948516 0.49059038 0.61046827 0.49223886 0.56970244 0.31752157 0.47519703 0.57691207 0.42354577 0.64322760 0.64007071 0.56340264 0.68142801 0.61970536 0.47786685 0.61790832 0.62533095 0.31094316 0.55095550 0.57085898 0.56356668 0.52869402 0.54388855 0.45964326 0.53635397 0.63080807 0.48060313 0.59667887 0.82605690 0.46080236 0.59948954 0.78114261 0.56310477 0.56536309 0.75145032 0.47497358 0.64873088 0.75180954 0.29705476 0.69297513 0.80157396 0.50575202 0.64973327 0.41700669 0.34204087 0.67736422 0.40168705 0.49355588 0.53152491 0.28864540 0.40127064 0.56513847 0.36353069 0.28880285 0.53100863 0.41597577 0.56957243 0.55097485 0.29718397 0.57509907 0.60997706 0.43392662 0.66530563 0.63040469 0.35622637 0.66343204 0.63296536 0.26903430 0.28687200 0.61790187 0.22020669 0.37237017 position of ions in cartesian coordinates (Angst): 6.38488590 10.54546980 4.83567930 7.94385540 7.94220320 4.10277195 4.03790430 9.12141960 3.35441535 19.42101840 12.77061560 7.35490995 16.52324280 11.61668620 7.37129565 17.92274250 15.51235700 7.35261255 8.00312010 9.80616760 4.20791910 4.98370170 10.71597360 3.62113395 10.74641490 10.78971520 5.34891465 13.42225470 9.50108540 5.36095980 11.17722540 8.44784460 7.21543560 18.23624730 11.49379200 6.63588150 19.34997780 14.50333100 6.68188065 19.14561780 8.44146380 6.58157985 17.19882900 6.41363860 5.52569550 17.04592950 7.33171080 8.45120865 8.38183680 10.47044720 2.74182960 9.20143410 10.21151380 5.27321055 5.71880910 11.23182940 2.20657320 3.92334450 11.93934000 4.02356010 18.16827240 11.65937240 4.99118490 18.82680420 9.99860960 6.99994125 19.22036940 14.28869460 5.02511835 20.77938690 15.33047380 6.91703685 11.78879820 9.53157580 5.97344565 10.30383090 9.20452260 8.49653145 14.08141410 11.09577200 5.45375055 17.78552790 7.39753260 6.85330080 18.10172820 7.70670480 9.75513315 18.25036710 5.15970480 4.96678350 6.03632430 9.97361760 5.71329270 6.61929510 11.56224680 5.19871755 7.61435430 10.87016900 2.28071235 7.78918380 7.48353460 5.09109540 8.89563090 7.56276960 3.70080435 7.14057240 7.60028480 3.43207785 3.24223410 9.24463760 2.60368935 3.57191820 8.76611640 4.28697570 4.71013380 8.32544780 3.00002130 5.16448290 11.69406760 1.55795700 3.07203270 11.69178360 4.41518550 11.23837200 11.18948820 3.99989505 10.71247710 11.96743760 6.26528160 14.14255470 8.45249780 6.15020220 13.48525410 9.15457440 3.90867705 10.23266310 7.46445340 6.61155945 12.36124290 7.76315960 7.80519840 9.35513850 9.53371640 8.33252955 10.78455480 9.81180760 9.15702405 14.76716580 11.39404880 4.76282355 14.25591090 11.53824140 6.35318655 19.29682800 12.80141420 8.45103960 20.44284030 12.39410720 7.16800275 18.53724960 12.50661900 4.66414740 16.52866500 11.41717960 8.45350020 15.86082060 10.87777100 6.89464890 16.09061910 12.61616140 7.20904695 17.90036610 16.52113800 6.91203540 17.98468620 15.62285220 8.44657155 16.96089270 15.02900640 7.12460370 19.46192640 15.03619080 4.45582140 20.78925390 16.03147920 7.58628030 19.49199810 8.34013380 5.13061305 20.32092660 8.03374100 7.40333820 15.94574730 5.77290800 6.01905960 16.95415410 7.27061380 4.33204275 15.93025890 8.31951540 8.54358645 16.52924550 5.94367940 8.62648605 18.29931180 8.67853240 9.97958445 18.91214070 7.12452740 9.95148060 18.98896080 5.38068600 4.30308000 18.53705610 4.40413380 5.58555255 -------------------------------------------------------------------------------------------------------- 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 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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 2398 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) : 0.1450143E+04 (-0.4420747E+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 = 14623.59032509 -Hartree energ DENC = -20141.25034122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06575425 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01024114 eigenvalues EBANDS = -1102.12254955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.14338189 eV energy without entropy = 1450.13314075 energy(sigma->0) = 1450.13996818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217413E+04 (-0.1142777E+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 = 14623.59032509 -Hartree energ DENC = -20141.25034122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06575425 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06031871 eigenvalues EBANDS = -2319.58563854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.73037046 eV energy without entropy = 232.67005175 energy(sigma->0) = 232.71026422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5974128E+03 (-0.5941098E+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 = 14623.59032509 -Hartree energ DENC = -20141.25034122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06575425 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02145439 eigenvalues EBANDS = -2916.95954714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.68240246 eV energy without entropy = -364.70385684 energy(sigma->0) = -364.68955392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6851368E+02 (-0.6827649E+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 = 14623.59032509 -Hartree energ DENC = -20141.25034122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06575425 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03917096 eigenvalues EBANDS = -2985.49094529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.19608404 eV energy without entropy = -433.23525500 energy(sigma->0) = -433.20914103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1506815E+01 (-0.1504032E+01) number of electron 184.0000124 magnetization augmentation part 8.2870586 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44203E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20141.25034122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06575425 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03948437 eigenvalues EBANDS = -2986.99807340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.70289873 eV energy without entropy = -434.74238311 energy(sigma->0) = -434.71606019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4579707E+02 (-0.1479417E+02) number of electron 184.0000101 magnetization augmentation part 6.3914573 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 1.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20569.34239137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.32043799 PAW double counting = 10120.74713196 -9975.25372043 entropy T*S EENTRO = 0.04871685 eigenvalues EBANDS = -2533.25803499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.90582932 eV energy without entropy = -388.95454617 energy(sigma->0) = -388.92206827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3424693E+01 (-0.1345565E+01) number of electron 184.0000100 magnetization augmentation part 6.1008730 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01 rms(prec ) = 0.10659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 1.2862 1.2862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20711.83843360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.47873084 PAW double counting = 15011.08793444 -14866.31212343 entropy T*S EENTRO = 0.02920975 eigenvalues EBANDS = -2394.75848506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.48113638 eV energy without entropy = -385.51034613 energy(sigma->0) = -385.49087296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1454470E+01 (-0.2345053E+00) number of electron 184.0000102 magnetization augmentation part 6.1962047 magnetization Broyden mixing: rms(total) = 0.43538E+00 rms(broyden)= 0.43531E+00 rms(prec ) = 0.45457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 2.2682 1.0730 1.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20785.58531866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.44963675 PAW double counting = 17229.18306920 -17084.62164344 entropy T*S EENTRO = 0.03224648 eigenvalues EBANDS = -2323.31668754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.02666652 eV energy without entropy = -384.05891301 energy(sigma->0) = -384.03741535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5448887E+00 (-0.1507669E+00) number of electron 184.0000102 magnetization augmentation part 6.1687152 magnetization Broyden mixing: rms(total) = 0.12675E+00 rms(broyden)= 0.12661E+00 rms(prec ) = 0.14509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 2.2875 1.1185 0.9420 0.9420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20868.21687594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61046982 PAW double counting = 18917.14627114 -18772.89347922 entropy T*S EENTRO = 0.01690588 eigenvalues EBANDS = -2243.97710019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48177782 eV energy without entropy = -383.49868370 energy(sigma->0) = -383.48741312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8071979E-01 (-0.1575754E-01) number of electron 184.0000102 magnetization augmentation part 6.1595471 magnetization Broyden mixing: rms(total) = 0.95434E-01 rms(broyden)= 0.95393E-01 rms(prec ) = 0.11242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 2.2708 1.2083 0.9616 1.0307 1.0307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20885.99274205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06904177 PAW double counting = 18981.34120183 -18837.05801763 entropy T*S EENTRO = 0.03889226 eigenvalues EBANDS = -2226.63146489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40105803 eV energy without entropy = -383.43995029 energy(sigma->0) = -383.41402212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1971150E-01 (-0.1820999E-01) number of electron 184.0000101 magnetization augmentation part 6.1597597 magnetization Broyden mixing: rms(total) = 0.87243E-01 rms(broyden)= 0.87047E-01 rms(prec ) = 0.10158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2188 2.2255 1.5045 1.0352 1.0352 0.7563 0.7563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20901.29338203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33787328 PAW double counting = 18989.46321339 -18845.12618749 entropy T*S EENTRO = 0.03784863 eigenvalues EBANDS = -2211.63274299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38134653 eV energy without entropy = -383.41919516 energy(sigma->0) = -383.39396274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2358560E-01 (-0.1730965E-01) number of electron 184.0000102 magnetization augmentation part 6.1556132 magnetization Broyden mixing: rms(total) = 0.78413E-01 rms(broyden)= 0.78163E-01 rms(prec ) = 0.92486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0807 2.2554 1.4168 0.9880 0.9880 0.8172 0.8172 0.2825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20911.69881881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54520725 PAW double counting = 18990.47639984 -18846.11591041 entropy T*S EENTRO = 0.04441551 eigenvalues EBANDS = -2201.44108500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35776093 eV energy without entropy = -383.40217645 energy(sigma->0) = -383.37256611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8946843E-02 (-0.2847662E-02) number of electron 184.0000102 magnetization augmentation part 6.1528575 magnetization Broyden mixing: rms(total) = 0.42974E-01 rms(broyden)= 0.42892E-01 rms(prec ) = 0.57564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 2.2639 2.2639 1.0815 1.0815 0.8263 0.8263 0.5324 0.4152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20913.69833334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58657024 PAW double counting = 18995.05575946 -18850.69403417 entropy T*S EENTRO = 0.04193998 eigenvalues EBANDS = -2199.47274695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34881409 eV energy without entropy = -383.39075407 energy(sigma->0) = -383.36279408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1431071E-01 (-0.2106982E-02) number of electron 184.0000102 magnetization augmentation part 6.1542907 magnetization Broyden mixing: rms(total) = 0.27263E-01 rms(broyden)= 0.27155E-01 rms(prec ) = 0.37837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2298 2.7034 2.7034 1.0733 1.0733 0.9847 0.8656 0.8656 0.3994 0.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20935.82519275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91362645 PAW double counting = 18963.36502745 -18818.93998063 entropy T*S EENTRO = 0.04237900 eigenvalues EBANDS = -2177.72239358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33450338 eV energy without entropy = -383.37688238 energy(sigma->0) = -383.34862971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1922082E-02 (-0.1079241E-02) number of electron 184.0000102 magnetization augmentation part 6.1515090 magnetization Broyden mixing: rms(total) = 0.27616E-01 rms(broyden)= 0.27602E-01 rms(prec ) = 0.33760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2406 3.0515 2.5942 1.0183 1.0183 1.1244 1.1244 0.9481 0.6013 0.4628 0.4628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20951.03597752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13913819 PAW double counting = 18946.33899530 -18801.88821077 entropy T*S EENTRO = 0.04337220 eigenvalues EBANDS = -2162.76192937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33258130 eV energy without entropy = -383.37595349 energy(sigma->0) = -383.34703869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8700806E-02 (-0.1065602E-02) number of electron 184.0000102 magnetization augmentation part 6.1490985 magnetization Broyden mixing: rms(total) = 0.15312E-01 rms(broyden)= 0.15285E-01 rms(prec ) = 0.20145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 3.5150 2.4966 1.2046 1.2046 0.9580 0.9580 1.0466 0.8235 0.8235 0.4319 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20960.43575954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22389716 PAW double counting = 18928.51235463 -18784.05665072 entropy T*S EENTRO = 0.04423233 eigenvalues EBANDS = -2153.46138665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34128210 eV energy without entropy = -383.38551443 energy(sigma->0) = -383.35602621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7799817E-02 (-0.4931073E-03) number of electron 184.0000102 magnetization augmentation part 6.1482340 magnetization Broyden mixing: rms(total) = 0.22136E-01 rms(broyden)= 0.22066E-01 rms(prec ) = 0.25718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 3.6058 2.4503 1.6260 1.1462 1.1462 1.0026 1.0026 0.7368 0.6977 0.6977 0.4287 0.4287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20967.10032060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28078512 PAW double counting = 18918.41596809 -18773.95629193 entropy T*S EENTRO = 0.04440798 eigenvalues EBANDS = -2146.86566126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34908192 eV energy without entropy = -383.39348990 energy(sigma->0) = -383.36388458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6175707E-02 (-0.2576095E-03) number of electron 184.0000102 magnetization augmentation part 6.1483270 magnetization Broyden mixing: rms(total) = 0.10928E-01 rms(broyden)= 0.10904E-01 rms(prec ) = 0.13413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 4.2846 2.3576 2.3288 1.0535 1.0535 1.1184 1.0457 1.0457 0.7840 0.7840 0.4338 0.4338 0.4782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20970.68648769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30434097 PAW double counting = 18919.68354890 -18775.22552758 entropy T*S EENTRO = 0.04452977 eigenvalues EBANDS = -2143.30769268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35525763 eV energy without entropy = -383.39978740 energy(sigma->0) = -383.37010088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7963179E-02 (-0.1209035E-03) number of electron 184.0000102 magnetization augmentation part 6.1484128 magnetization Broyden mixing: rms(total) = 0.77698E-02 rms(broyden)= 0.77666E-02 rms(prec ) = 0.93062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 5.2155 2.5565 2.3417 1.0682 1.0682 1.2107 1.0591 1.0591 0.8555 0.8555 0.7858 0.4312 0.4312 0.5580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20975.78094276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32634185 PAW double counting = 18915.82181595 -18771.36169905 entropy T*S EENTRO = 0.04518485 eigenvalues EBANDS = -2138.24595233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36322080 eV energy without entropy = -383.40840566 energy(sigma->0) = -383.37828242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7180419E-02 (-0.9242301E-04) number of electron 184.0000102 magnetization augmentation part 6.1488156 magnetization Broyden mixing: rms(total) = 0.64687E-02 rms(broyden)= 0.64386E-02 rms(prec ) = 0.77846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 5.8733 2.5833 2.4289 1.1488 1.1488 1.1847 1.1156 1.1156 0.8934 0.8934 0.7729 0.7729 0.4322 0.4322 0.4921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20978.67367399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32956707 PAW double counting = 18914.85617098 -18770.39350061 entropy T*S EENTRO = 0.04627059 eigenvalues EBANDS = -2135.36726595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37040122 eV energy without entropy = -383.41667181 energy(sigma->0) = -383.38582475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.3835097E-02 (-0.4212938E-04) number of electron 184.0000102 magnetization augmentation part 6.1486884 magnetization Broyden mixing: rms(total) = 0.47296E-02 rms(broyden)= 0.47145E-02 rms(prec ) = 0.56971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 5.9566 2.6958 2.4564 1.1786 1.1786 1.1442 1.0348 1.0348 0.9372 0.9372 0.7378 0.7378 0.4318 0.4318 0.5557 0.5557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20979.63673868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32829117 PAW double counting = 18916.71347358 -18772.25020560 entropy T*S EENTRO = 0.04722811 eigenvalues EBANDS = -2134.40831559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37423632 eV energy without entropy = -383.42146443 energy(sigma->0) = -383.38997902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1372548E-02 (-0.1092235E-04) number of electron 184.0000102 magnetization augmentation part 6.1486737 magnetization Broyden mixing: rms(total) = 0.46857E-02 rms(broyden)= 0.46826E-02 rms(prec ) = 0.56711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 6.0175 2.7130 2.4556 0.6828 1.2008 1.2008 1.0037 1.0037 1.1317 1.0235 1.0235 0.7794 0.7794 0.6148 0.4320 0.4320 0.5229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20979.80222297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32620328 PAW double counting = 18918.31623135 -18773.85354125 entropy T*S EENTRO = 0.04783891 eigenvalues EBANDS = -2134.24214887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37560887 eV energy without entropy = -383.42344778 energy(sigma->0) = -383.39155517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4780418E-03 (-0.2635346E-05) number of electron 184.0000102 magnetization augmentation part 6.1486809 magnetization Broyden mixing: rms(total) = 0.46610E-02 rms(broyden)= 0.46605E-02 rms(prec ) = 0.55343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 6.1219 2.7285 2.4348 1.4095 1.0676 1.0676 1.1758 1.1180 1.1180 1.0239 1.0239 0.7954 0.7954 0.7270 0.4317 0.4317 0.5134 0.4296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20979.82531610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32739337 PAW double counting = 18917.56414787 -18773.10146129 entropy T*S EENTRO = 0.04738755 eigenvalues EBANDS = -2134.21931290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37513083 eV energy without entropy = -383.42251837 energy(sigma->0) = -383.39092668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2623374E-03 (-0.7284659E-05) number of electron 184.0000102 magnetization augmentation part 6.1487943 magnetization Broyden mixing: rms(total) = 0.40760E-02 rms(broyden)= 0.40702E-02 rms(prec ) = 0.49754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 6.4402 2.3521 2.8893 2.4645 1.1735 1.1735 1.3064 1.2082 1.2082 1.0399 1.0399 0.9255 0.7831 0.7831 0.6249 0.6249 0.4318 0.4318 0.5272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20979.91529425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32672549 PAW double counting = 18917.36371652 -18772.90061155 entropy T*S EENTRO = 0.04668428 eigenvalues EBANDS = -2134.12864434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37539316 eV energy without entropy = -383.42207744 energy(sigma->0) = -383.39095459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.2943201E-02 (-0.3381280E-04) number of electron 184.0000102 magnetization augmentation part 6.1488620 magnetization Broyden mixing: rms(total) = 0.25633E-02 rms(broyden)= 0.25475E-02 rms(prec ) = 0.31611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 6.8972 2.8121 3.1639 2.4007 1.6143 1.2459 1.2459 1.0774 1.0774 1.1962 1.1962 0.9553 0.9553 0.7671 0.7671 0.7219 0.4318 0.4318 0.5566 0.5566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20980.31919375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32237661 PAW double counting = 18920.09634774 -18775.63295023 entropy T*S EENTRO = 0.04503171 eigenvalues EBANDS = -2133.72197913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37833637 eV energy without entropy = -383.42336808 energy(sigma->0) = -383.39334694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3061842E-02 (-0.4030051E-04) number of electron 184.0000102 magnetization augmentation part 6.1487328 magnetization Broyden mixing: rms(total) = 0.22287E-02 rms(broyden)= 0.22157E-02 rms(prec ) = 0.25632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4961 6.9033 2.9963 3.3572 2.3200 1.5632 1.5632 1.2113 1.2113 1.0831 1.0831 1.1730 1.0094 1.0094 0.7948 0.7948 0.8261 0.4318 0.4318 0.5265 0.5645 0.5645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20980.61797358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31531706 PAW double counting = 18921.72446474 -18777.26089984 entropy T*S EENTRO = 0.04370841 eigenvalues EBANDS = -2133.41804569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38139821 eV energy without entropy = -383.42510662 energy(sigma->0) = -383.39596768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1311098E-02 (-0.1728377E-04) number of electron 184.0000102 magnetization augmentation part 6.1485755 magnetization Broyden mixing: rms(total) = 0.30206E-02 rms(broyden)= 0.30166E-02 rms(prec ) = 0.32197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 7.0043 3.0747 3.3310 2.2874 1.5481 1.5481 1.3332 1.3332 1.0835 1.0835 1.1724 0.9566 0.9566 0.9144 0.8145 0.8145 0.4318 0.4318 0.5857 0.5160 0.5167 0.5167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20980.74003955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31338875 PAW double counting = 18921.99035683 -18777.52688674 entropy T*S EENTRO = 0.04299926 eigenvalues EBANDS = -2133.29455854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38270931 eV energy without entropy = -383.42570856 energy(sigma->0) = -383.39704239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3697883E-03 (-0.1947566E-05) number of electron 184.0000102 magnetization augmentation part 6.1486201 magnetization Broyden mixing: rms(total) = 0.27985E-02 rms(broyden)= 0.27973E-02 rms(prec ) = 0.29977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 7.2393 3.2258 3.5456 2.3338 1.9921 1.9921 1.9122 1.1073 1.1073 1.1421 1.1421 0.9990 0.9990 0.8911 0.8043 0.8043 0.6889 0.6889 0.4318 0.4318 0.5895 0.5895 0.5277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20980.82653491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31343047 PAW double counting = 18921.69076047 -18777.22712458 entropy T*S EENTRO = 0.04263766 eigenvalues EBANDS = -2133.20827889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38307909 eV energy without entropy = -383.42571676 energy(sigma->0) = -383.39729165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1231636E-02 (-0.8911103E-05) number of electron 184.0000102 magnetization augmentation part 6.1486589 magnetization Broyden mixing: rms(total) = 0.26333E-02 rms(broyden)= 0.26272E-02 rms(prec ) = 0.29043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5687 7.5715 3.3002 3.6363 2.5661 2.5661 2.2911 1.7929 1.1263 1.1263 1.0719 1.0719 1.1179 1.1179 0.8343 0.8343 0.8875 0.7895 0.7895 0.4318 0.4318 0.5695 0.5695 0.5181 0.6364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20981.02846909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31275407 PAW double counting = 18922.21118508 -18777.74772259 entropy T*S EENTRO = 0.04163482 eigenvalues EBANDS = -2133.00572371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38431073 eV energy without entropy = -383.42594555 energy(sigma->0) = -383.39818900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.8824857E-03 (-0.2017648E-04) number of electron 184.0000102 magnetization augmentation part 6.1486118 magnetization Broyden mixing: rms(total) = 0.18099E-02 rms(broyden)= 0.18053E-02 rms(prec ) = 0.20103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5493 7.6861 3.3305 4.0332 2.6761 2.6761 2.1239 1.5942 1.1114 1.1114 1.0938 1.0938 1.1219 1.1219 0.9144 0.9144 0.8223 0.8223 0.7370 0.4318 0.4318 0.6552 0.5511 0.5511 0.5632 0.5632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20981.17183573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31265700 PAW double counting = 18922.19819320 -18777.73476997 entropy T*S EENTRO = 0.04078887 eigenvalues EBANDS = -2132.86225727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38519322 eV energy without entropy = -383.42598208 energy(sigma->0) = -383.39878951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2293742E-03 (-0.1000252E-04) number of electron 184.0000102 magnetization augmentation part 6.1485365 magnetization Broyden mixing: rms(total) = 0.22788E-02 rms(broyden)= 0.22776E-02 rms(prec ) = 0.24774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4941 7.6956 3.3378 4.0235 2.6740 2.6740 2.1615 1.5879 1.1086 1.1086 1.0916 1.0916 1.1221 1.1221 0.9186 0.9186 0.8233 0.8233 0.7326 0.6738 0.4318 0.4318 0.5481 0.5481 0.5113 0.5113 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20981.19138006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31231646 PAW double counting = 18922.14988385 -18777.68646613 entropy T*S EENTRO = 0.04044297 eigenvalues EBANDS = -2132.84225036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38542259 eV energy without entropy = -383.42586556 energy(sigma->0) = -383.39890358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) : 0.6580249E-05 (-0.1307617E-05) number of electron 184.0000102 magnetization augmentation part 6.1485365 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.59032509 -Hartree energ DENC = -20981.18926759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31231973 PAW double counting = 18922.17362274 -18777.71021562 entropy T*S EENTRO = 0.04049524 eigenvalues EBANDS = -2132.84440120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38541601 eV energy without entropy = -383.42591125 energy(sigma->0) = -383.39891442 -------------------------------------------------------------------------------------------------------- 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 -57.5674 2 -57.4043 3 -57.9547 4 -57.6685 5 -57.5609 6 -58.0350 7 -93.0461 8 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-.195E+01 0.538E+01 -.430E+01 0.452E-04 -.168E-02 0.159E-02 ----------------------------------------------------------------------------------------------- 0.397E+02 -.591E+02 -.324E+02 0.391E-12 -.256E-12 -.711E-13 -.397E+02 0.590E+02 0.325E+02 -.427E-01 0.806E-01 -.144E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38489 10.54547 4.83568 -0.008265 0.005633 0.000545 7.94386 7.94220 4.10277 -0.008306 0.006094 -0.004369 4.03790 9.12142 3.35442 -0.003679 -0.000979 0.000949 19.42102 12.77062 7.35491 0.005839 -0.012163 -0.019506 16.52324 11.61669 7.37130 0.149426 -0.038941 0.166712 17.92274 15.51236 7.35261 0.008141 0.007537 -0.000905 8.00312 9.80617 4.20792 -0.000633 0.001862 0.008870 4.98370 10.71597 3.62113 0.008911 -0.002845 -0.006868 10.74641 10.78972 5.34891 0.009792 -0.001181 0.008515 13.42225 9.50109 5.36096 -0.099343 0.021873 -0.065043 11.17723 8.44784 7.21544 -0.018130 0.025989 0.019541 18.23625 11.49379 6.63588 0.023816 0.010822 0.058382 19.34998 14.50333 6.68188 0.015473 0.016279 0.012481 19.14562 8.44146 6.58158 -0.034252 -0.024396 -0.036223 17.19883 6.41364 5.52570 0.053905 -0.099992 -0.018971 17.04593 7.33171 8.45121 -0.142078 -0.024952 -0.233523 8.38184 10.47045 2.74183 -0.011788 -0.016843 -0.003253 9.20143 10.21151 5.27321 0.001247 0.005100 -0.006441 5.71881 11.23183 2.20657 -0.012146 0.009261 -0.004020 3.92334 11.93934 4.02356 -0.004681 -0.017751 0.008108 18.16827 11.65937 4.99118 -0.034480 -0.010892 -0.006715 18.82680 9.99861 6.99994 -0.000587 0.030254 0.012757 19.22037 14.28869 5.02512 -0.002547 -0.010375 -0.008232 20.77939 15.33047 6.91704 -0.010030 -0.003814 -0.004204 11.78880 9.53158 5.97345 0.024859 0.002005 -0.005035 10.30383 9.20452 8.49653 0.006268 -0.011828 0.001444 14.08141 11.09577 5.45375 -0.248762 -0.079852 -0.141285 17.78553 7.39753 6.85330 0.035406 0.051920 0.132220 18.10173 7.70670 9.75513 0.097796 0.026881 0.046516 18.25037 5.15970 4.96678 -0.042963 0.019706 -0.000659 6.03632 9.97362 5.71329 0.003763 0.000404 -0.009543 6.61930 11.56225 5.19872 0.006709 -0.000884 -0.006606 7.61435 10.87017 2.28071 0.007503 -0.000463 -0.004646 7.78918 7.48353 5.09110 0.001106 -0.005043 -0.007438 8.89563 7.56277 3.70080 0.000063 -0.008654 0.005131 7.14057 7.60028 3.43208 0.001912 0.001110 0.005300 3.24223 9.24464 2.60369 0.000540 0.004269 -0.001024 3.57192 8.76612 4.28698 -0.001812 0.001198 0.002527 4.71013 8.32545 3.00002 0.000439 -0.001714 -0.000025 5.16448 11.69407 1.55796 0.000540 -0.002606 0.006509 3.07203 11.69178 4.41519 0.007239 -0.002870 0.000238 11.23837 11.18949 3.99990 -0.005901 0.001154 0.014068 10.71248 11.96744 6.26528 -0.001167 -0.008785 -0.009515 14.14255 8.45250 6.15020 0.009323 0.010708 -0.001434 13.48525 9.15457 3.90868 0.010068 -0.008208 0.012113 10.23266 7.46445 6.61156 0.003388 -0.001092 -0.001313 12.36124 7.76316 7.80520 0.006405 -0.005644 -0.004892 9.35514 9.53372 8.33253 0.001490 0.001746 -0.001289 10.78455 9.81181 9.15702 -0.011218 -0.002891 -0.011168 14.76717 11.39405 4.76282 0.010307 0.011716 0.007688 14.25591 11.53824 6.35319 -0.144099 0.021210 -0.138672 19.29683 12.80141 8.45104 0.002597 -0.000465 0.000087 20.44284 12.39411 7.16800 0.000176 0.012473 -0.000398 18.53725 12.50662 4.66415 0.007002 0.015007 -0.007969 16.52867 11.41718 8.45350 0.027827 0.028312 0.020731 15.86082 10.87777 6.89465 0.258913 -0.003820 0.113020 16.09062 12.61616 7.20905 0.016161 0.022332 0.010597 17.90037 16.52114 6.91204 -0.001581 -0.002468 -0.002121 17.98469 15.62285 8.44657 -0.000672 0.001084 0.004420 16.96089 15.02901 7.12460 -0.003292 0.004175 0.000825 19.46193 15.03619 4.45582 0.003018 0.003639 -0.006131 20.78925 16.03148 7.58628 0.000792 0.000015 -0.002207 19.49200 8.34013 5.13061 0.004060 0.004960 0.003395 20.32093 8.03374 7.40334 0.008739 0.005837 0.015146 15.94575 5.77291 6.01906 0.002764 0.013061 0.003339 16.95415 7.27061 4.33204 -0.002672 0.009939 0.000222 15.93026 8.31952 8.54359 0.014076 -0.006602 0.035985 16.52925 5.94368 8.62649 0.012530 -0.005436 0.025462 18.29931 8.67853 9.97958 -0.006028 0.004098 0.013361 18.91214 7.12453 9.95148 0.010120 -0.006525 0.018184 18.98896 5.38069 4.30308 -0.006427 0.003007 -0.000035 18.53706 4.40413 5.58555 -0.012912 0.008302 -0.013707 ----------------------------------------------------------------------------------- total drift: -0.029359 -0.001252 0.028832 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3854160097 eV energy without entropy= -383.4259112477 energy(sigma->0) = -383.39891442 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 5 0.673 1.508 0.017 2.198 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.266 1.903 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.980 0.236 1.895 16 0.680 0.980 0.236 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.978 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.010 4.199 25 0.974 2.193 0.006 3.173 26 0.963 2.234 0.014 3.211 27 0.964 2.237 0.014 3.215 28 0.974 2.196 0.006 3.176 29 0.963 2.239 0.014 3.216 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 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 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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): 696.727 User time (sec): 620.420 System time (sec): 76.307 Elapsed time (sec): 699.082 Maximum memory used (kb): 1304764. Average memory used (kb): N/A Minor page faults: 371877 Major page faults: 0 Voluntary context switches: 12864