vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:37:30 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 0.323- 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 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.552 0.581 0.494- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.356- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.73 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 0.269- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.466- 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 0.476 0.399- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72 27 0.468 0.555 0.360- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76 29 0.603 0.385 0.650- 70 1.01 69 1.01 16 1.73 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 0.543 0.152- 17 0.98 34 0.260 0.374 0.340- 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 0.103 0.584 0.295- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.472 0.423 0.410- 10 1.50 45 0.450 0.457 0.260- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.569 0.317- 27 1.02 51 0.473 0.577 0.421- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.682 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.552 0.572 0.566- 5 1.10 56 0.531 0.543 0.462- 5 1.10 57 0.537 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 0.752 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.505- 24 0.97 63 0.650 0.417 0.342- 14 1.49 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.01 70 0.630 0.356 0.663- 29 1.01 71 0.633 0.269 0.286- 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) 0.213004970 0.527277510 0.322563310 0.264925120 0.397059460 0.273806880 0.134749890 0.455993930 0.223862610 0.647668200 0.638824340 0.489993680 0.551875410 0.581226560 0.493803290 0.597305300 0.775693000 0.489938450 0.266920370 0.490246690 0.280801190 0.166308620 0.535705190 0.241586070 0.358307460 0.539528310 0.356863750 0.446980300 0.474700300 0.356455130 0.372642960 0.422275050 0.481455390 0.608348260 0.575073800 0.442882100 0.644916420 0.725371790 0.445127320 0.638072180 0.422063660 0.438502530 0.573171970 0.320611900 0.368079700 0.567925120 0.366514700 0.562913470 0.279487150 0.523176630 0.182865800 0.306788790 0.510615560 0.351748140 0.190745810 0.561656850 0.147314600 0.130939950 0.596756270 0.268677210 0.605008870 0.583199630 0.333183140 0.627594070 0.499979860 0.466449280 0.640539800 0.714442710 0.334683300 0.692525840 0.766680770 0.460783530 0.392867550 0.476379930 0.398534350 0.343544190 0.460146000 0.566820610 0.467503220 0.555418620 0.360418880 0.592761210 0.369970360 0.456810090 0.603453250 0.385433060 0.649947550 0.608048140 0.257956250 0.330640640 0.201374470 0.498666950 0.381022650 0.220854250 0.578121930 0.346687890 0.254022940 0.543475510 0.152172940 0.259766060 0.374028000 0.339622120 0.296647920 0.378015560 0.247052950 0.238151050 0.380019850 0.229080830 0.108240500 0.462269340 0.173821770 0.119201840 0.438316570 0.286067290 0.157132670 0.416161770 0.200248480 0.172213850 0.584732750 0.104113580 0.102545630 0.584395040 0.294719190 0.374723490 0.559464270 0.267037410 0.357238670 0.598351850 0.417992420 0.471569370 0.423117300 0.409842960 0.449512470 0.456776160 0.259854120 0.341248750 0.373161750 0.441025840 0.412226110 0.388111220 0.520485230 0.311955320 0.476665130 0.555707300 0.359574740 0.490638200 0.610711530 0.492040290 0.569060860 0.317093330 0.472855590 0.577160920 0.420864820 0.643169570 0.640090570 0.563011870 0.681683460 0.620061690 0.477596730 0.617636730 0.625216960 0.310789150 0.551611820 0.571637130 0.565907530 0.531064660 0.542925990 0.461819750 0.536677770 0.630630240 0.481205660 0.596532160 0.826106450 0.460515960 0.599345960 0.781230240 0.562881200 0.565223800 0.751561880 0.474759940 0.648596430 0.751802080 0.296702770 0.692848450 0.801640480 0.505446640 0.649575920 0.417111400 0.341840250 0.677267640 0.401819810 0.493424230 0.531416510 0.288778010 0.401091010 0.565002260 0.363560730 0.288720230 0.530785110 0.415989700 0.569714990 0.550864870 0.297117750 0.574919830 0.609742280 0.433842220 0.665045920 0.630184880 0.356322310 0.663239050 0.632760360 0.269080330 0.286484310 0.617660780 0.220087400 0.371954490 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) 0.21300497 0.52727751 0.32256331 0.26492512 0.39705946 0.27380688 0.13474989 0.45599393 0.22386261 0.64766820 0.63882434 0.48999368 0.55187541 0.58122656 0.49380329 0.59730530 0.77569300 0.48993845 0.26692037 0.49024669 0.28080119 0.16630862 0.53570519 0.24158607 0.35830746 0.53952831 0.35686375 0.44698030 0.47470030 0.35645513 0.37264296 0.42227505 0.48145539 0.60834826 0.57507380 0.44288210 0.64491642 0.72537179 0.44512732 0.63807218 0.42206366 0.43850253 0.57317197 0.32061190 0.36807970 0.56792512 0.36651470 0.56291347 0.27948715 0.52317663 0.18286580 0.30678879 0.51061556 0.35174814 0.19074581 0.56165685 0.14731460 0.13093995 0.59675627 0.26867721 0.60500887 0.58319963 0.33318314 0.62759407 0.49997986 0.46644928 0.64053980 0.71444271 0.33468330 0.69252584 0.76668077 0.46078353 0.39286755 0.47637993 0.39853435 0.34354419 0.46014600 0.56682061 0.46750322 0.55541862 0.36041888 0.59276121 0.36997036 0.45681009 0.60345325 0.38543306 0.64994755 0.60804814 0.25795625 0.33064064 0.20137447 0.49866695 0.38102265 0.22085425 0.57812193 0.34668789 0.25402294 0.54347551 0.15217294 0.25976606 0.37402800 0.33962212 0.29664792 0.37801556 0.24705295 0.23815105 0.38001985 0.22908083 0.10824050 0.46226934 0.17382177 0.11920184 0.43831657 0.28606729 0.15713267 0.41616177 0.20024848 0.17221385 0.58473275 0.10411358 0.10254563 0.58439504 0.29471919 0.37472349 0.55946427 0.26703741 0.35723867 0.59835185 0.41799242 0.47156937 0.42311730 0.40984296 0.44951247 0.45677616 0.25985412 0.34124875 0.37316175 0.44102584 0.41222611 0.38811122 0.52048523 0.31195532 0.47666513 0.55570730 0.35957474 0.49063820 0.61071153 0.49204029 0.56906086 0.31709333 0.47285559 0.57716092 0.42086482 0.64316957 0.64009057 0.56301187 0.68168346 0.62006169 0.47759673 0.61763673 0.62521696 0.31078915 0.55161182 0.57163713 0.56590753 0.53106466 0.54292599 0.46181975 0.53667777 0.63063024 0.48120566 0.59653216 0.82610645 0.46051596 0.59934596 0.78123024 0.56288120 0.56522380 0.75156188 0.47475994 0.64859643 0.75180208 0.29670277 0.69284845 0.80164048 0.50544664 0.64957592 0.41711140 0.34184025 0.67726764 0.40181981 0.49342423 0.53141651 0.28877801 0.40109101 0.56500226 0.36356073 0.28872023 0.53078511 0.41598970 0.56971499 0.55086487 0.29711775 0.57491983 0.60974228 0.43384222 0.66504592 0.63018488 0.35632231 0.66323905 0.63276036 0.26908033 0.28648431 0.61766078 0.22008740 0.37195449 position of ions in cartesian coordinates (Angst): 6.39014910 10.54555020 4.83844965 7.94775360 7.94118920 4.10710320 4.04249670 9.11987860 3.35793915 19.43004600 12.77648680 7.34990520 16.55626230 11.62453120 7.40704935 17.91915900 15.51386000 7.34907675 8.00761110 9.80493380 4.21201785 4.98925860 10.71410380 3.62379105 10.74922380 10.79056620 5.35295625 13.40940900 9.49400600 5.34682695 11.17928880 8.44550100 7.22183085 18.25044780 11.50147600 6.64323150 19.34749260 14.50743580 6.67690980 19.14216540 8.44127320 6.57753795 17.19515910 6.41223800 5.52119550 17.03775360 7.33029400 8.44370205 8.38461450 10.46353260 2.74298700 9.20366370 10.21231120 5.27622210 5.72237430 11.23313700 2.20971900 3.92819850 11.93512540 4.03015815 18.15026610 11.66399260 4.99774710 18.82782210 9.99959720 6.99673920 19.21619400 14.28885420 5.02024950 20.77577520 15.33361540 6.91175295 11.78602650 9.52759860 5.97801525 10.30632570 9.20292000 8.50230915 14.02509660 11.10837240 5.40628320 17.78283630 7.39940720 6.85215135 18.10359750 7.70866120 9.74921325 18.24144420 5.15912500 4.95960960 6.04123410 9.97333900 5.71533975 6.62562750 11.56243860 5.20031835 7.62068820 10.86951020 2.28259410 7.79298180 7.48056000 5.09433180 8.89943760 7.56031120 3.70579425 7.14453150 7.60039700 3.43621245 3.24721500 9.24538680 2.60732655 3.57605520 8.76633140 4.29100935 4.71398010 8.32323540 3.00372720 5.16641550 11.69465500 1.56170370 3.07636890 11.68790080 4.42078785 11.24170470 11.18928540 4.00556115 10.71716010 11.96703700 6.26988630 14.14708110 8.46234600 6.14764440 13.48537410 9.13552320 3.89781180 10.23746250 7.46323500 6.61538760 12.36678330 7.76222440 7.80727845 9.35865960 9.53330260 8.33560950 10.78724220 9.81276400 9.16067295 14.76120870 11.38121720 4.75639995 14.18566770 11.54321840 6.31297230 19.29508710 12.80181140 8.44517805 20.45050380 12.40123380 7.16395095 18.52910190 12.50433920 4.66183725 16.54835460 11.43274260 8.48861295 15.93193980 10.85851980 6.92729625 16.10033310 12.61260480 7.21808490 17.89596480 16.52212900 6.90773940 17.98037880 15.62460480 8.44321800 16.95671400 15.03123760 7.12139910 19.45789290 15.03604160 4.45054155 20.78545350 16.03280960 7.58169960 19.48727760 8.34222800 5.12760375 20.31802920 8.03639620 7.40136345 15.94249530 5.77556020 6.01636515 16.95006780 7.27121460 4.33080345 15.92355330 8.31979400 8.54572485 16.52594610 5.94235500 8.62379745 18.29226840 8.67684440 9.97568880 18.90554640 7.12644620 9.94858575 18.98281080 5.38160660 4.29726465 18.52982340 4.40174800 5.57931735 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2384 Maximum index for augmentation-charges 1417 (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) : 0.1450174E+04 (-0.4421104E+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 = 14621.84114369 -Hartree energ DENC = -20138.94029777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06292554 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01368963 eigenvalues EBANDS = -1102.65326563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.17414763 eV energy without entropy = 1450.16045801 energy(sigma->0) = 1450.16958443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217824E+04 (-0.1142686E+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 = 14621.84114369 -Hartree energ DENC = -20138.94029777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06292554 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06106591 eigenvalues EBANDS = -2320.52481167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.34997789 eV energy without entropy = 232.28891198 energy(sigma->0) = 232.32962258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5934481E+03 (-0.5902347E+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 = 14621.84114369 -Hartree energ DENC = -20138.94029777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06292554 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02209373 eigenvalues EBANDS = -2913.93392893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.09811156 eV energy without entropy = -361.12020529 energy(sigma->0) = -361.10547613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7207183E+02 (-0.7182646E+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 = 14621.84114369 -Hartree energ DENC = -20138.94029777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06292554 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924706 eigenvalues EBANDS = -2986.02291568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.16994498 eV energy without entropy = -433.20919204 energy(sigma->0) = -433.18302734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1648187E+01 (-0.1645373E+01) number of electron 184.0000109 magnetization augmentation part 8.2823821 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20138.94029777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06292554 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03958240 eigenvalues EBANDS = -2987.67143760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81813156 eV energy without entropy = -434.85771396 energy(sigma->0) = -434.83132570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4584704E+02 (-0.1471298E+02) number of electron 184.0000091 magnetization augmentation part 6.3916370 magnetization Broyden mixing: rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1522 1.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20567.10011129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.32573571 PAW double counting = 10127.25380459 -9981.75925090 entropy T*S EENTRO = 0.04937291 eigenvalues EBANDS = -2533.82348822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.97108792 eV energy without entropy = -389.02046083 energy(sigma->0) = -388.98754556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3448835E+01 (-0.1341146E+01) number of electron 184.0000090 magnetization augmentation part 6.0994307 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 1.2871 1.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20710.21232128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.52289058 PAW double counting = 15033.62087185 -14888.85330013 entropy T*S EENTRO = 0.03614466 eigenvalues EBANDS = -2394.71938765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52225271 eV energy without entropy = -385.55839736 energy(sigma->0) = -385.53430092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1452362E+01 (-0.2428220E+00) number of electron 184.0000092 magnetization augmentation part 6.1957092 magnetization Broyden mixing: rms(total) = 0.43602E+00 rms(broyden)= 0.43595E+00 rms(prec ) = 0.45508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 2.2494 1.0691 1.0691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20783.63667378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.48405277 PAW double counting = 17248.31737059 -17103.76018267 entropy T*S EENTRO = 0.04209173 eigenvalues EBANDS = -2323.59939890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.06989098 eV energy without entropy = -384.11198271 energy(sigma->0) = -384.08392155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5562725E+00 (-0.1040866E+00) number of electron 184.0000092 magnetization augmentation part 6.1689834 magnetization Broyden mixing: rms(total) = 0.13704E+00 rms(broyden)= 0.13688E+00 rms(prec ) = 0.15745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 2.2711 1.1439 0.9487 0.9487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20865.14205073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57588666 PAW double counting = 18914.97063043 -18770.71762512 entropy T*S EENTRO = 0.04396767 eigenvalues EBANDS = -2245.32727667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51361848 eV energy without entropy = -383.55758615 energy(sigma->0) = -383.52827437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4973937E-01 (-0.4989124E-01) number of electron 184.0000092 magnetization augmentation part 6.1608981 magnetization Broyden mixing: rms(total) = 0.11869E+00 rms(broyden)= 0.11840E+00 rms(prec ) = 0.13573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 2.3192 1.0885 1.0281 0.7382 0.7382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20884.12833538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07297557 PAW double counting = 18990.56978416 -18846.28818187 entropy T*S EENTRO = 0.04785019 eigenvalues EBANDS = -2226.82082105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46387911 eV energy without entropy = -383.51172929 energy(sigma->0) = -383.47982917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4239613E-01 (-0.2196809E-01) number of electron 184.0000092 magnetization augmentation part 6.1565571 magnetization Broyden mixing: rms(total) = 0.90836E-01 rms(broyden)= 0.90591E-01 rms(prec ) = 0.10760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0656 2.2943 1.2234 0.8364 0.8364 0.7147 0.4884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20892.71758403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29909661 PAW double counting = 19036.25537884 -18891.95926729 entropy T*S EENTRO = 0.04924970 eigenvalues EBANDS = -2218.43120610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42148297 eV energy without entropy = -383.47073268 energy(sigma->0) = -383.43789954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1304473E-01 (-0.9235391E-02) number of electron 184.0000092 magnetization augmentation part 6.1571222 magnetization Broyden mixing: rms(total) = 0.65102E-01 rms(broyden)= 0.64925E-01 rms(prec ) = 0.79963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0839 2.1555 1.6896 1.0573 1.0573 0.6524 0.6524 0.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20899.75623145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40640044 PAW double counting = 19027.97605453 -18883.65372699 entropy T*S EENTRO = 0.05175385 eigenvalues EBANDS = -2211.51553790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40843824 eV energy without entropy = -383.46019209 energy(sigma->0) = -383.42568952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1557345E-01 (-0.1956512E-02) number of electron 184.0000092 magnetization augmentation part 6.1530136 magnetization Broyden mixing: rms(total) = 0.71125E-01 rms(broyden)= 0.70954E-01 rms(prec ) = 0.84634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 2.3099 2.3099 1.1158 1.1158 0.8565 0.6443 0.4281 0.4281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20914.28543655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64070393 PAW double counting = 19004.99253028 -18860.62180676 entropy T*S EENTRO = 0.05337132 eigenvalues EBANDS = -2197.25507629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39286479 eV energy without entropy = -383.44623611 energy(sigma->0) = -383.41065523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.8177825E-02 (-0.2047995E-01) number of electron 184.0000092 magnetization augmentation part 6.1515933 magnetization Broyden mixing: rms(total) = 0.75140E-01 rms(broyden)= 0.74875E-01 rms(prec ) = 0.85921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1193 2.4406 2.4406 1.1325 1.1325 0.9235 0.6418 0.6418 0.3604 0.3604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20933.60419629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94874931 PAW double counting = 18989.74971612 -18845.33002877 entropy T*S EENTRO = 0.05134692 eigenvalues EBANDS = -2178.28312353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38468696 eV energy without entropy = -383.43603388 energy(sigma->0) = -383.40180260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1353711E-03 (-0.1415371E-01) number of electron 184.0000092 magnetization augmentation part 6.1541937 magnetization Broyden mixing: rms(total) = 0.92171E-01 rms(broyden)= 0.91917E-01 rms(prec ) = 0.10192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0590 2.5091 2.5091 1.1053 1.1053 0.8105 0.7446 0.7446 0.4044 0.3287 0.3287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20940.06892816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03469972 PAW double counting = 18985.38429844 -18840.95281097 entropy T*S EENTRO = 0.05523348 eigenvalues EBANDS = -2171.92016413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38482233 eV energy without entropy = -383.44005581 energy(sigma->0) = -383.40323349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9381115E-02 (-0.1053524E-02) number of electron 184.0000092 magnetization augmentation part 6.1520868 magnetization Broyden mixing: rms(total) = 0.41320E-01 rms(broyden)= 0.41244E-01 rms(prec ) = 0.48481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0816 2.9631 2.6077 1.0881 1.0881 0.9971 0.7871 0.7871 0.3831 0.3831 0.4067 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20944.70940078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09955179 PAW double counting = 18978.61893636 -18834.18367925 entropy T*S EENTRO = 0.05289415 eigenvalues EBANDS = -2167.33659277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37544122 eV energy without entropy = -383.42833537 energy(sigma->0) = -383.39307260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2000431E-02 (-0.7410005E-03) number of electron 184.0000092 magnetization augmentation part 6.1495331 magnetization Broyden mixing: rms(total) = 0.20700E-01 rms(broyden)= 0.20635E-01 rms(prec ) = 0.26137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 3.2308 2.5161 1.1930 1.1930 1.0549 0.8788 0.8788 0.5761 0.5144 0.5144 0.3600 0.3600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20954.94434510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23253637 PAW double counting = 18962.68776380 -18818.23770621 entropy T*S EENTRO = 0.05081774 eigenvalues EBANDS = -2157.24935754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37744165 eV energy without entropy = -383.42825939 energy(sigma->0) = -383.39438090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1042923E-01 (-0.5794427E-03) number of electron 184.0000092 magnetization augmentation part 6.1476546 magnetization Broyden mixing: rms(total) = 0.22145E-01 rms(broyden)= 0.22037E-01 rms(prec ) = 0.26261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1440 3.6503 2.4810 1.1437 1.1437 1.1672 1.1672 1.0542 0.7185 0.7185 0.4475 0.4475 0.3661 0.3661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20962.32697616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29482183 PAW double counting = 18952.23564315 -18807.78423325 entropy T*S EENTRO = 0.04907947 eigenvalues EBANDS = -2149.93905520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38787088 eV energy without entropy = -383.43695035 energy(sigma->0) = -383.40423071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7599511E-02 (-0.4008072E-03) number of electron 184.0000092 magnetization augmentation part 6.1485401 magnetization Broyden mixing: rms(total) = 0.13025E-01 rms(broyden)= 0.12965E-01 rms(prec ) = 0.15767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1925 3.9773 2.4869 1.6278 1.6278 1.0435 1.0435 0.9264 0.9264 0.7041 0.7041 0.4474 0.4474 0.3663 0.3663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20968.19324880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32641840 PAW double counting = 18941.84428615 -18797.38648190 entropy T*S EENTRO = 0.05013240 eigenvalues EBANDS = -2144.11942591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39547039 eV energy without entropy = -383.44560279 energy(sigma->0) = -383.41218119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8534999E-02 (-0.1786193E-03) number of electron 184.0000092 magnetization augmentation part 6.1480815 magnetization Broyden mixing: rms(total) = 0.89741E-02 rms(broyden)= 0.89561E-02 rms(prec ) = 0.10716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 4.9180 2.4458 2.4458 1.0288 1.0288 1.2264 1.0775 1.0775 0.7178 0.7178 0.7028 0.4552 0.4552 0.3667 0.3667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20972.68616260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34742956 PAW double counting = 18938.77519273 -18794.31811922 entropy T*S EENTRO = 0.04970752 eigenvalues EBANDS = -2139.65490267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40400539 eV energy without entropy = -383.45371291 energy(sigma->0) = -383.42057457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6302924E-02 (-0.8459665E-04) number of electron 184.0000092 magnetization augmentation part 6.1476116 magnetization Broyden mixing: rms(total) = 0.14347E-01 rms(broyden)= 0.14336E-01 rms(prec ) = 0.15845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 5.5123 2.5469 2.5469 1.2710 1.2710 1.1536 1.0550 1.0550 0.7703 0.7703 0.7002 0.7002 0.4514 0.4514 0.3665 0.3665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20975.95569578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36171360 PAW double counting = 18937.64512893 -18793.18849124 entropy T*S EENTRO = 0.04952221 eigenvalues EBANDS = -2136.40533533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41030832 eV energy without entropy = -383.45983052 energy(sigma->0) = -383.42681572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5193181E-02 (-0.3972770E-04) number of electron 184.0000092 magnetization augmentation part 6.1476231 magnetization Broyden mixing: rms(total) = 0.83051E-02 rms(broyden)= 0.82984E-02 rms(prec ) = 0.91790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 6.2179 2.9229 2.3682 1.4451 1.4451 1.3389 0.9983 0.9983 0.8966 0.8966 0.6825 0.6825 0.7071 0.4534 0.4534 0.3665 0.3665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20977.42315368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36055136 PAW double counting = 18940.33547580 -18795.87849598 entropy T*S EENTRO = 0.04992606 eigenvalues EBANDS = -2134.94265433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41550150 eV energy without entropy = -383.46542755 energy(sigma->0) = -383.43214352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5263219E-02 (-0.6042437E-04) number of electron 184.0000092 magnetization augmentation part 6.1479434 magnetization Broyden mixing: rms(total) = 0.65141E-02 rms(broyden)= 0.64894E-02 rms(prec ) = 0.72206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 6.6397 3.1685 2.3698 1.8499 1.2562 1.2562 1.1352 1.1352 0.8679 0.8679 0.7995 0.7995 0.6967 0.6967 0.4527 0.4527 0.3665 0.3665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20978.41249525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35276582 PAW double counting = 18943.72465051 -18799.26669501 entropy T*S EENTRO = 0.05007195 eigenvalues EBANDS = -2133.95191201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42076472 eV energy without entropy = -383.47083666 energy(sigma->0) = -383.43745536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2465043E-02 (-0.2940296E-04) number of electron 184.0000092 magnetization augmentation part 6.1480149 magnetization Broyden mixing: rms(total) = 0.27847E-02 rms(broyden)= 0.27661E-02 rms(prec ) = 0.30731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 6.7937 3.1817 2.3846 1.5586 1.3392 1.3392 1.2639 1.2639 0.8509 0.8509 0.6916 0.6916 0.7740 0.7740 0.3665 0.3665 0.4529 0.4529 0.5869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20978.76093126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34929823 PAW double counting = 18945.93650602 -18801.47826210 entropy T*S EENTRO = 0.05011174 eigenvalues EBANDS = -2133.60280167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42322976 eV energy without entropy = -383.47334150 energy(sigma->0) = -383.43993367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7957404E-03 (-0.5208179E-05) number of electron 184.0000092 magnetization augmentation part 6.1481319 magnetization Broyden mixing: rms(total) = 0.36014E-02 rms(broyden)= 0.35934E-02 rms(prec ) = 0.39767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 7.0917 3.3446 2.3667 1.8519 1.2615 1.2615 1.1831 1.1831 0.9237 0.9237 0.8630 0.8630 0.7922 0.7922 0.6855 0.6855 0.4528 0.4528 0.3665 0.3665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20978.86658836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34820564 PAW double counting = 18946.39323957 -18801.93486350 entropy T*S EENTRO = 0.05011232 eigenvalues EBANDS = -2133.49698045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42402550 eV energy without entropy = -383.47413782 energy(sigma->0) = -383.44072960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9762152E-03 (-0.3491569E-05) number of electron 184.0000092 magnetization augmentation part 6.1479961 magnetization Broyden mixing: rms(total) = 0.34465E-02 rms(broyden)= 0.34459E-02 rms(prec ) = 0.37888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 7.2666 3.4551 2.1213 1.8782 1.5814 1.4155 1.4155 1.0490 1.0490 1.1489 0.8401 0.8401 0.8757 0.8002 0.8002 0.6815 0.6815 0.3665 0.3665 0.4529 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20979.02001792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34724055 PAW double counting = 18947.05303389 -18802.59488713 entropy T*S EENTRO = 0.05011052 eigenvalues EBANDS = -2133.34333090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42500171 eV energy without entropy = -383.47511223 energy(sigma->0) = -383.44170522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1143324E-02 (-0.4275885E-05) number of electron 184.0000092 magnetization augmentation part 6.1479324 magnetization Broyden mixing: rms(total) = 0.32267E-02 rms(broyden)= 0.32259E-02 rms(prec ) = 0.35366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4845 7.7699 4.2145 2.4931 2.4931 1.7420 1.2859 1.2859 1.0318 1.0318 1.1182 1.1182 0.8380 0.8380 0.8112 0.8112 0.6869 0.6869 0.7643 0.3665 0.3665 0.4529 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20979.13920310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34555140 PAW double counting = 18946.95140221 -18802.49305059 entropy T*S EENTRO = 0.05001981 eigenvalues EBANDS = -2133.22371406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42614504 eV energy without entropy = -383.47616485 energy(sigma->0) = -383.44281831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8501056E-03 (-0.4736190E-05) number of electron 184.0000092 magnetization augmentation part 6.1478394 magnetization Broyden mixing: rms(total) = 0.14291E-02 rms(broyden)= 0.14223E-02 rms(prec ) = 0.15544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 8.0482 4.5005 2.5029 2.5029 1.4610 1.3797 1.3797 1.1438 1.1438 1.1521 1.1521 0.8426 0.8426 0.6876 0.6876 0.7652 0.7652 0.8352 0.7476 0.3665 0.3665 0.4529 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20979.21078926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34391977 PAW double counting = 18947.48149838 -18803.02319623 entropy T*S EENTRO = 0.04990663 eigenvalues EBANDS = -2133.15118372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42699514 eV energy without entropy = -383.47690178 energy(sigma->0) = -383.44363069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1376351E-03 (-0.9364088E-06) number of electron 184.0000092 magnetization augmentation part 6.1478260 magnetization Broyden mixing: rms(total) = 0.65459E-03 rms(broyden)= 0.64975E-03 rms(prec ) = 0.72225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 8.1173 4.4106 2.5092 2.5092 1.4312 1.4312 1.1801 1.1801 1.2408 1.2408 1.1233 0.9048 0.9048 0.7999 0.7999 0.7879 0.7879 0.6796 0.6796 0.7396 0.3665 0.3665 0.4529 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20979.22401672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34351576 PAW double counting = 18947.36937921 -18802.91110951 entropy T*S EENTRO = 0.04993241 eigenvalues EBANDS = -2133.13768321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42713278 eV energy without entropy = -383.47706519 energy(sigma->0) = -383.44377692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6911410E-04 (-0.3228139E-06) number of electron 184.0000092 magnetization augmentation part 6.1478195 magnetization Broyden mixing: rms(total) = 0.57424E-03 rms(broyden)= 0.57273E-03 rms(prec ) = 0.65675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 8.2829 4.7831 2.6434 2.6434 1.6412 1.6412 1.3118 1.3118 1.1544 1.1544 1.1529 0.9708 0.9708 0.9035 0.9035 0.6852 0.6852 0.7788 0.7788 0.8173 0.7328 0.3665 0.3665 0.4529 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20979.22476615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34328597 PAW double counting = 18946.98101556 -18802.52270276 entropy T*S EENTRO = 0.04993240 eigenvalues EBANDS = -2133.13681619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42720189 eV energy without entropy = -383.47713429 energy(sigma->0) = -383.44384603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1640707E-03 (-0.5061398E-06) number of electron 184.0000092 magnetization augmentation part 6.1478292 magnetization Broyden mixing: rms(total) = 0.20749E-03 rms(broyden)= 0.20578E-03 rms(prec ) = 0.25554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5418 8.4396 5.4226 2.7513 2.5824 1.7925 1.7925 1.4164 1.4164 1.1945 1.1945 1.0150 1.0150 1.0297 1.0297 0.8787 0.8787 0.9405 0.7855 0.7855 0.6848 0.6848 0.7189 0.3665 0.3665 0.4529 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20979.23208601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34293839 PAW double counting = 18946.64812318 -18802.18977124 entropy T*S EENTRO = 0.04996831 eigenvalues EBANDS = -2133.12938787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42736596 eV energy without entropy = -383.47733427 energy(sigma->0) = -383.44402207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1151737E-03 (-0.4365426E-06) number of electron 184.0000092 magnetization augmentation part 6.1478284 magnetization Broyden mixing: rms(total) = 0.20999E-03 rms(broyden)= 0.20969E-03 rms(prec ) = 0.23470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 8.4783 5.6096 2.7781 2.6326 1.9400 1.6867 1.6867 1.1964 1.1964 1.2035 1.2035 1.0790 1.0790 0.9786 0.9786 0.8687 0.8687 0.3665 0.3665 0.6852 0.6852 0.4529 0.4529 0.7725 0.7725 0.8506 0.7153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20979.24082392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34298014 PAW double counting = 18946.49555292 -18802.03727224 entropy T*S EENTRO = 0.04997415 eigenvalues EBANDS = -2133.12074148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42748114 eV energy without entropy = -383.47745529 energy(sigma->0) = -383.44413919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3343357E-04 (-0.1510375E-06) number of electron 184.0000092 magnetization augmentation part 6.1478313 magnetization Broyden mixing: rms(total) = 0.28447E-03 rms(broyden)= 0.28416E-03 rms(prec ) = 0.31020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5708 8.5274 5.7246 2.9516 2.5485 1.9892 1.9892 1.6266 1.6266 1.5166 1.2151 1.2151 1.1552 1.1552 1.0010 1.0010 0.8635 0.8635 0.8653 0.8653 0.6850 0.6850 0.7801 0.7801 0.3665 0.3665 0.4529 0.4529 0.7141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20979.24518025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34301779 PAW double counting = 18946.45950218 -18802.00124072 entropy T*S EENTRO = 0.04996410 eigenvalues EBANDS = -2133.11642696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42751457 eV energy without entropy = -383.47747868 energy(sigma->0) = -383.44416927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3413955E-04 (-0.2063419E-06) number of electron 184.0000092 magnetization augmentation part 6.1478441 magnetization Broyden mixing: rms(total) = 0.25759E-03 rms(broyden)= 0.25731E-03 rms(prec ) = 0.26838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5824 8.7137 6.1180 3.5834 2.4259 2.4259 1.7084 1.7084 1.5393 1.1592 1.1592 1.2730 1.2730 1.1305 1.1305 0.8554 0.8554 0.8933 0.8933 0.3665 0.3665 0.6851 0.6851 0.4529 0.4529 0.9496 0.7777 0.7777 0.8180 0.7117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20979.26026178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34318303 PAW double counting = 18946.54690551 -18802.08865355 entropy T*S EENTRO = 0.04996540 eigenvalues EBANDS = -2133.10153660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42754871 eV energy without entropy = -383.47751411 energy(sigma->0) = -383.44420384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1050522E-04 (-0.7655032E-07) number of electron 184.0000092 magnetization augmentation part 6.1478421 magnetization Broyden mixing: rms(total) = 0.18718E-03 rms(broyden)= 0.18708E-03 rms(prec ) = 0.19567E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5580 8.6939 6.2222 3.6189 2.4926 2.4926 1.6495 1.6495 1.0926 1.0926 1.3193 1.3193 1.3789 1.0201 1.0201 1.0652 1.0652 0.8930 0.8930 0.3665 0.3665 0.6850 0.6850 0.4529 0.4529 0.7883 0.7883 0.8939 0.7778 0.7778 0.7257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20979.26495026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34323108 PAW double counting = 18946.46737791 -18802.00911792 entropy T*S EENTRO = 0.04996405 eigenvalues EBANDS = -2133.09691336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42755922 eV energy without entropy = -383.47752326 energy(sigma->0) = -383.44421390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1700060E-05 (-0.4406389E-07) number of electron 184.0000092 magnetization augmentation part 6.1478421 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.84114369 -Hartree energ DENC = -20979.26419845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34321410 PAW double counting = 18946.44393891 -18801.98568346 entropy T*S EENTRO = 0.04996298 eigenvalues EBANDS = -2133.09764428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42756092 eV energy without entropy = -383.47752390 energy(sigma->0) = -383.44421524 -------------------------------------------------------------------------------------------------------- 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 -57.5699 2 -57.4104 3 -57.9569 4 -57.6549 5 -57.5552 6 -58.0396 7 -93.0494 8 -93.5085 9 -93.0384 10 -92.7758 11 -92.7614 12 -93.1756 13 -93.5922 14 -93.1296 15 -92.8190 16 -92.7968 17 -79.3557 18 -79.6989 19 -80.4199 20 -80.2319 21 -79.5491 22 -79.8119 23 -80.5156 24 -80.3083 25 -71.9675 26 -72.2165 27 -72.2181 28 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10.92214 10.18922 10.06165 -0.35011 1.44748 -0.02078 Kinetic 2746.66628 2742.55187 2722.74327 -6.32108 20.60058 4.85062 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.6226063 -10.6951533 -11.1285286 0.4708606 0.1156726 0.5945010 in kB -1.7130135 -1.9039480 -1.9810974 0.0838225 0.0205920 0.1058329 external PRESSURE = -1.8660196 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 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0.324E+02 0.316E-02 -.785E-02 -.104E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.39015 10.54555 4.83845 -0.002848 -0.001141 -0.010815 7.94775 7.94119 4.10710 0.007159 -0.003516 0.004632 4.04250 9.11988 3.35794 0.007920 0.004271 0.000275 19.43005 12.77649 7.34991 0.033614 0.007430 0.015723 16.55626 11.62453 7.40705 -0.016405 0.059337 -0.018322 17.91916 15.51386 7.34908 -0.005204 0.000934 0.000380 8.00761 9.80493 4.21202 -0.032533 -0.009405 -0.025778 4.98926 10.71410 3.62379 -0.004943 -0.000233 0.003471 10.74922 10.79057 5.35296 -0.021226 -0.014701 0.005767 13.40941 9.49401 5.34683 -0.007055 -0.003408 -0.064180 11.17929 8.44550 7.22183 0.007546 -0.000762 -0.001965 18.25045 11.50148 6.64323 0.002159 -0.036933 0.027196 19.34749 14.50744 6.67691 0.021832 -0.008387 -0.006337 19.14217 8.44127 6.57754 0.022388 0.026316 0.066813 17.19516 6.41224 5.52120 0.004705 0.065909 0.082861 17.03775 7.33029 8.44370 0.119821 0.085759 0.160774 8.38461 10.46353 2.74299 0.014312 -0.016886 0.004600 9.20366 10.21231 5.27622 0.044129 0.027055 0.026727 5.72237 11.23314 2.20972 -0.013109 0.011002 -0.015314 3.92820 11.93513 4.03016 -0.010388 -0.004373 0.008592 18.15027 11.66399 4.99775 -0.012234 0.021266 0.032998 18.82782 9.99960 6.99674 0.031668 0.020844 -0.010237 19.21619 14.28885 5.02025 0.002520 0.006139 0.007021 20.77578 15.33362 6.91175 0.010819 0.002597 -0.030492 11.78603 9.52760 5.97802 -0.001265 0.012667 -0.034640 10.30633 9.20292 8.50231 0.017333 0.006782 0.011118 14.02510 11.10837 5.40628 -0.055039 -0.029179 -0.007033 17.78284 7.39941 6.85215 -0.036433 -0.057457 -0.097330 18.10360 7.70866 9.74921 -0.377241 -0.084370 -0.221365 18.24144 5.15912 4.95961 0.100138 -0.103268 0.012089 6.04123 9.97334 5.71534 0.001135 0.002461 0.001248 6.62563 11.56244 5.20032 0.000592 -0.002072 -0.003163 7.62069 10.86951 2.28259 -0.010090 0.002210 -0.007401 7.79298 7.48056 5.09433 -0.004310 -0.002156 0.000401 8.89944 7.56031 3.70579 -0.004747 -0.002708 0.000171 7.14453 7.60040 3.43621 -0.002660 -0.001611 -0.001460 3.24722 9.24539 2.60733 -0.002617 -0.001308 -0.003459 3.57606 8.76633 4.29101 -0.000814 0.000155 -0.000863 4.71398 8.32324 3.00373 -0.004135 -0.005023 -0.000856 5.16642 11.69466 1.56170 0.005411 -0.006812 0.012701 3.07637 11.68790 4.42079 0.009386 -0.006722 -0.001207 11.24170 11.18929 4.00556 -0.011829 -0.001652 -0.003479 10.71716 11.96704 6.26989 -0.001997 -0.005438 0.000807 14.14708 8.46235 6.14764 -0.001125 0.040604 -0.028882 13.48537 9.13552 3.89781 -0.038062 -0.051108 0.017126 10.23746 7.46324 6.61539 -0.017326 -0.020299 0.005113 12.36678 7.76222 7.80728 -0.006945 0.000043 0.002020 9.35866 9.53330 8.33561 -0.009213 0.002338 0.001360 10.78724 9.81276 9.16067 -0.015124 -0.010889 -0.013520 14.76121 11.38122 4.75640 -0.013310 -0.003667 -0.028534 14.18567 11.54322 6.31297 -0.079865 0.036100 -0.067541 19.29509 12.80181 8.44518 0.037679 0.010929 -0.006835 20.45050 12.40123 7.16395 0.065058 0.028990 0.011594 18.52910 12.50434 4.66184 -0.022052 -0.013018 0.010333 16.54835 11.43274 8.48861 0.068923 0.033944 0.044830 15.93194 10.85852 6.92730 -0.016767 -0.016006 0.070420 16.10033 12.61260 7.21808 0.037408 -0.098907 0.045988 17.89596 16.52213 6.90774 0.001332 0.005078 -0.000761 17.98038 15.62460 8.44322 0.004552 0.002047 -0.002353 16.95671 15.03124 7.12140 0.003937 -0.000610 -0.000855 19.45789 15.03604 4.45054 0.001263 0.003198 -0.011120 20.78545 16.03281 7.58170 0.007003 0.034549 0.023729 19.48728 8.34223 5.12760 0.003657 -0.006718 -0.025359 20.31803 8.03640 7.40136 0.000261 -0.006936 -0.011722 15.94250 5.77556 6.01637 -0.013100 -0.007041 0.004504 16.95007 7.27121 4.33080 -0.005521 0.016929 -0.023070 15.92355 8.31979 8.54572 0.006526 -0.019165 -0.002590 16.52595 5.94235 8.62380 -0.009117 -0.023979 -0.003715 18.29227 8.67684 9.97569 0.051129 0.178559 0.050030 18.90555 7.12645 9.94859 0.217387 -0.132330 0.057441 18.98281 5.38161 4.29726 -0.044756 -0.010882 0.030385 18.52982 4.40175 5.57932 -0.039296 0.074630 -0.068685 ----------------------------------------------------------------------------------- total drift: -0.012384 -0.000494 0.025215 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4275609160 eV energy without entropy= -383.4775239006 energy(sigma->0) = -383.44421524 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.496 0.013 2.182 5 0.673 1.509 0.017 2.200 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.318 1.948 9 0.678 0.960 0.265 1.903 10 0.679 0.984 0.238 1.901 11 0.679 0.982 0.235 1.897 12 0.666 0.964 0.338 1.968 13 0.672 0.960 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.978 0.235 1.892 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.212 27 0.967 2.231 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.244 0.014 3.219 30 0.964 2.231 0.014 3.209 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 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 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.162 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 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.167 70 0.163 0.004 0.000 0.167 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.78 3.03 91.93 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 718.649 User time (sec): 645.951 System time (sec): 72.697 Elapsed time (sec): 721.197 Maximum memory used (kb): 1304592. Average memory used (kb): N/A Minor page faults: 421657 Major page faults: 0 Voluntary context switches: 13119