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 04:02:07 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- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 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 1.50 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 0.443- 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 0.438- 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 1.72 28 1.76 17 0.280 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 1.73 27 0.467 0.556 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 1.72 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 0.543 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 0.449 0.457 0.260- 10 1.50 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.521- 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 0.460- 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) 0.213027790 0.527271230 0.322576700 0.264939220 0.397039460 0.273846770 0.134769090 0.455986620 0.223882750 0.647750170 0.638877380 0.489979510 0.551928040 0.581231320 0.493996900 0.597290210 0.775698420 0.489910410 0.266934070 0.490227690 0.280798460 0.166326450 0.535702790 0.241612340 0.358304630 0.539531420 0.356886660 0.446973570 0.474720830 0.356319780 0.372646220 0.422243800 0.481490770 0.608401510 0.575112080 0.442975620 0.644917310 0.725409290 0.445083640 0.638071030 0.422062220 0.438492720 0.573142700 0.320634340 0.368057270 0.567937670 0.366527400 0.562967820 0.279507360 0.523140460 0.182858070 0.306788630 0.510630840 0.351793190 0.190755970 0.561664650 0.147324920 0.130950480 0.596746950 0.268730250 0.604943160 0.583237050 0.333285840 0.627626890 0.499985430 0.466423650 0.640528270 0.714449810 0.334654590 0.692522320 0.766711960 0.460727030 0.392856820 0.476341530 0.398516990 0.343553950 0.460142060 0.566875420 0.467359930 0.555542850 0.360148590 0.592738890 0.369969120 0.456772340 0.603388290 0.385424670 0.649833850 0.608039430 0.257924060 0.330602160 0.201390010 0.498671220 0.381045320 0.220871750 0.578120820 0.346697410 0.254039630 0.543470270 0.152185770 0.259773770 0.374009780 0.339664950 0.296660830 0.378008100 0.247078390 0.238162900 0.380022090 0.229102050 0.108257050 0.462269310 0.173846060 0.119216650 0.438318430 0.286089000 0.157142740 0.416141140 0.200271710 0.172219300 0.584735040 0.104144980 0.102560700 0.584364660 0.294761000 0.374731370 0.559462740 0.267045200 0.357252990 0.598364990 0.418050340 0.471585700 0.423180500 0.409803180 0.449474050 0.456578010 0.259703650 0.341250130 0.373128120 0.441061420 0.412243790 0.388106970 0.520509330 0.311960730 0.476662660 0.555727690 0.359582660 0.490645680 0.610743140 0.492007620 0.568940950 0.316885500 0.472562480 0.577223320 0.420702190 0.643182530 0.640101860 0.562975630 0.681775140 0.620127670 0.477581430 0.617591840 0.625195010 0.310784980 0.551747140 0.571783400 0.566191020 0.531194010 0.542778980 0.462034450 0.536716340 0.630581220 0.481329230 0.596520780 0.826113450 0.460492260 0.599335450 0.781242740 0.562849240 0.565209470 0.751568320 0.474736750 0.648582700 0.751801900 0.296656930 0.692838360 0.801664700 0.505426410 0.649560790 0.417118460 0.341816590 0.677263900 0.401823940 0.493409430 0.531399470 0.288783890 0.401086980 0.564988220 0.363577360 0.288690650 0.530766630 0.415974340 0.569715340 0.550849950 0.297114870 0.574889060 0.609721580 0.433894690 0.665038910 0.630201470 0.356282360 0.663228530 0.632733330 0.269075550 0.286453020 0.617631830 0.220085740 0.371877990 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) 0.21302779 0.52727123 0.32257670 0.26493922 0.39703946 0.27384677 0.13476909 0.45598662 0.22388275 0.64775017 0.63887738 0.48997951 0.55192804 0.58123132 0.49399690 0.59729021 0.77569842 0.48991041 0.26693407 0.49022769 0.28079846 0.16632645 0.53570279 0.24161234 0.35830463 0.53953142 0.35688666 0.44697357 0.47472083 0.35631978 0.37264622 0.42224380 0.48149077 0.60840151 0.57511208 0.44297562 0.64491731 0.72540929 0.44508364 0.63807103 0.42206222 0.43849272 0.57314270 0.32063434 0.36805727 0.56793767 0.36652740 0.56296782 0.27950736 0.52314046 0.18285807 0.30678863 0.51063084 0.35179319 0.19075597 0.56166465 0.14732492 0.13095048 0.59674695 0.26873025 0.60494316 0.58323705 0.33328584 0.62762689 0.49998543 0.46642365 0.64052827 0.71444981 0.33465459 0.69252232 0.76671196 0.46072703 0.39285682 0.47634153 0.39851699 0.34355395 0.46014206 0.56687542 0.46735993 0.55554285 0.36014859 0.59273889 0.36996912 0.45677234 0.60338829 0.38542467 0.64983385 0.60803943 0.25792406 0.33060216 0.20139001 0.49867122 0.38104532 0.22087175 0.57812082 0.34669741 0.25403963 0.54347027 0.15218577 0.25977377 0.37400978 0.33966495 0.29666083 0.37800810 0.24707839 0.23816290 0.38002209 0.22910205 0.10825705 0.46226931 0.17384606 0.11921665 0.43831843 0.28608900 0.15714274 0.41614114 0.20027171 0.17221930 0.58473504 0.10414498 0.10256070 0.58436466 0.29476100 0.37473137 0.55946274 0.26704520 0.35725299 0.59836499 0.41805034 0.47158570 0.42318050 0.40980318 0.44947405 0.45657801 0.25970365 0.34125013 0.37312812 0.44106142 0.41224379 0.38810697 0.52050933 0.31196073 0.47666266 0.55572769 0.35958266 0.49064568 0.61074314 0.49200762 0.56894095 0.31688550 0.47256248 0.57722332 0.42070219 0.64318253 0.64010186 0.56297563 0.68177514 0.62012767 0.47758143 0.61759184 0.62519501 0.31078498 0.55174714 0.57178340 0.56619102 0.53119401 0.54277898 0.46203445 0.53671634 0.63058122 0.48132923 0.59652078 0.82611345 0.46049226 0.59933545 0.78124274 0.56284924 0.56520947 0.75156832 0.47473675 0.64858270 0.75180190 0.29665693 0.69283836 0.80166470 0.50542641 0.64956079 0.41711846 0.34181659 0.67726390 0.40182394 0.49340943 0.53139947 0.28878389 0.40108698 0.56498822 0.36357736 0.28869065 0.53076663 0.41597434 0.56971534 0.55084995 0.29711487 0.57488906 0.60972158 0.43389469 0.66503891 0.63020147 0.35628236 0.66322853 0.63273333 0.26907555 0.28645302 0.61763183 0.22008574 0.37187799 position of ions in cartesian coordinates (Angst): 6.39083370 10.54542460 4.83865050 7.94817660 7.94078920 4.10770155 4.04307270 9.11973240 3.35824125 19.43250510 12.77754760 7.34969265 16.55784120 11.62462640 7.40995350 17.91870630 15.51396840 7.34865615 8.00802210 9.80455380 4.21197690 4.98979350 10.71405580 3.62418510 10.74913890 10.79062840 5.35329990 13.40920710 9.49441660 5.34479670 11.17938660 8.44487600 7.22236155 18.25204530 11.50224160 6.64463430 19.34751930 14.50818580 6.67625460 19.14213090 8.44124440 6.57739080 17.19428100 6.41268680 5.52085905 17.03813010 7.33054800 8.44451730 8.38522080 10.46280920 2.74287105 9.20365890 10.21261680 5.27689785 5.72267910 11.23329300 2.20987380 3.92851440 11.93493900 4.03095375 18.14829480 11.66474100 4.99928760 18.82880670 9.99970860 6.99635475 19.21584810 14.28899620 5.01981885 20.77566960 15.33423920 6.91090545 11.78570460 9.52683060 5.97775485 10.30661850 9.20284120 8.50313130 14.02079790 11.11085700 5.40222885 17.78216670 7.39938240 6.85158510 18.10164870 7.70849340 9.74750775 18.24118290 5.15848120 4.95903240 6.04170030 9.97342440 5.71567980 6.62615250 11.56241640 5.20046115 7.62118890 10.86940540 2.28278655 7.79321310 7.48019560 5.09497425 8.89982490 7.56016200 3.70617585 7.14488700 7.60044180 3.43653075 3.24771150 9.24538620 2.60769090 3.57649950 8.76636860 4.29133500 4.71428220 8.32282280 3.00407565 5.16657900 11.69470080 1.56217470 3.07682100 11.68729320 4.42141500 11.24194110 11.18925480 4.00567800 10.71758970 11.96729980 6.27075510 14.14757100 8.46361000 6.14704770 13.48422150 9.13156020 3.89555475 10.23750390 7.46256240 6.61592130 12.36731370 7.76213940 7.80763995 9.35882190 9.53325320 8.33591535 10.78747980 9.81291360 9.16114710 14.76022860 11.37881900 4.75328250 14.17687440 11.54446640 6.31053285 19.29547590 12.80203720 8.44463445 20.45325420 12.40255340 7.16372145 18.52775520 12.50390020 4.66177470 16.55241420 11.43566800 8.49286530 15.93582030 10.85557960 6.93051675 16.10149020 12.61162440 7.21993845 17.89562340 16.52226900 6.90738390 17.98006350 15.62485480 8.44273860 16.95628410 15.03136640 7.12105125 19.45748100 15.03603800 4.44985395 20.78515080 16.03329400 7.58139615 19.48682370 8.34236920 5.12724885 20.31791700 8.03647880 7.40114145 15.94198410 5.77567780 6.01630470 16.94964660 7.27154720 4.33035975 15.92299890 8.31948680 8.54573010 16.52549850 5.94229740 8.62333590 18.29164740 8.67789380 9.97558365 18.90604410 7.12564720 9.94842795 18.98199990 5.38151100 4.29679530 18.52895490 4.40171480 5.57816985 -------------------------------------------------------------------------------------------------------- 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 1416 (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) : 0.1449936E+04 (-0.4420992E+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 = 14619.82832533 -Hartree energ DENC = -20137.22371400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04475688 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01404854 eigenvalues EBANDS = -1102.57710089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.93626804 eV energy without entropy = 1449.92221950 energy(sigma->0) = 1449.93158519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217705E+04 (-0.1142519E+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 = 14619.82832533 -Hartree energ DENC = -20137.22371400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04475688 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06116635 eigenvalues EBANDS = -2320.32899337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.23149337 eV energy without entropy = 232.17032702 energy(sigma->0) = 232.21110459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5933338E+03 (-0.5901239E+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 = 14619.82832533 -Hartree energ DENC = -20137.22371400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04475688 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02205541 eigenvalues EBANDS = -2913.62367076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.10229496 eV energy without entropy = -361.12435037 energy(sigma->0) = -361.10964676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7205127E+02 (-0.7180555E+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 = 14619.82832533 -Hartree energ DENC = -20137.22371400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04475688 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03922745 eigenvalues EBANDS = -2985.69210805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.15356021 eV energy without entropy = -433.19278766 energy(sigma->0) = -433.16663603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1648476E+01 (-0.1645665E+01) number of electron 184.0000107 magnetization augmentation part 8.2812372 magnetization Broyden mixing: rms(total) = 0.42599E+01 rms(broyden)= 0.42574E+01 rms(prec ) = 0.44196E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20137.22371400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04475688 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03956630 eigenvalues EBANDS = -2987.34092313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80203644 eV energy without entropy = -434.84160274 energy(sigma->0) = -434.81522520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4582829E+02 (-0.1471000E+02) number of electron 184.0000088 magnetization augmentation part 6.3907832 magnetization Broyden mixing: rms(total) = 0.20802E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 1.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20565.30346352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.30274963 PAW double counting = 10125.91685705 -9980.42071886 entropy T*S EENTRO = 0.04795246 eigenvalues EBANDS = -2533.58714918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.97374149 eV energy without entropy = -389.02169395 energy(sigma->0) = -388.98972564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3446116E+01 (-0.1339729E+01) number of electron 184.0000088 magnetization augmentation part 6.0986714 magnetization Broyden mixing: rms(total) = 0.10390E+01 rms(broyden)= 0.10388E+01 rms(prec ) = 0.10642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.2874 1.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20708.33377933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.49657576 PAW double counting = 15031.03512262 -14886.26481178 entropy T*S EENTRO = 0.03121136 eigenvalues EBANDS = -2394.56197510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52762554 eV energy without entropy = -385.55883690 energy(sigma->0) = -385.53802932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1463523E+01 (-0.2128152E+00) number of electron 184.0000089 magnetization augmentation part 6.1944667 magnetization Broyden mixing: rms(total) = 0.43257E+00 rms(broyden)= 0.43251E+00 rms(prec ) = 0.45150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 2.2593 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20781.78144631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.46013282 PAW double counting = 17245.74154719 -17101.18162380 entropy T*S EENTRO = 0.04690714 eigenvalues EBANDS = -2323.41965068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.06410271 eV energy without entropy = -384.11100985 energy(sigma->0) = -384.07973842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5611022E+00 (-0.6965051E-01) number of electron 184.0000090 magnetization augmentation part 6.1682851 magnetization Broyden mixing: rms(total) = 0.11827E+00 rms(broyden)= 0.11806E+00 rms(prec ) = 0.13896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 2.3311 1.0648 1.0648 0.7977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20864.11797329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57632003 PAW double counting = 18919.31484924 -18775.05955253 entropy T*S EENTRO = 0.04962526 eigenvalues EBANDS = -2244.33630019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50300055 eV energy without entropy = -383.55262581 energy(sigma->0) = -383.51954230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5056346E-01 (-0.4213342E-01) number of electron 184.0000089 magnetization augmentation part 6.1554923 magnetization Broyden mixing: rms(total) = 0.11125E+00 rms(broyden)= 0.11103E+00 rms(prec ) = 0.12963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1731 2.2890 1.2148 0.9536 0.9536 0.4543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20883.18565569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14974772 PAW double counting = 19030.90641702 -18886.63582067 entropy T*S EENTRO = 0.04914719 eigenvalues EBANDS = -2225.80630359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45243709 eV energy without entropy = -383.50158428 energy(sigma->0) = -383.46881949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2650374E-01 (-0.6477700E-02) number of electron 184.0000089 magnetization augmentation part 6.1572047 magnetization Broyden mixing: rms(total) = 0.90117E-01 rms(broyden)= 0.89857E-01 rms(prec ) = 0.10570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 2.2165 1.4971 1.0480 1.0480 0.5650 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20891.37286849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25563929 PAW double counting = 19008.26788321 -18863.95980507 entropy T*S EENTRO = 0.05472931 eigenvalues EBANDS = -2217.74154254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42593335 eV energy without entropy = -383.48066266 energy(sigma->0) = -383.44417645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2372369E-01 (-0.3953197E-02) number of electron 184.0000089 magnetization augmentation part 6.1535108 magnetization Broyden mixing: rms(total) = 0.55228E-01 rms(broyden)= 0.55075E-01 rms(prec ) = 0.70399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 2.1402 2.1402 1.1551 1.1551 0.9460 0.3904 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20903.58436393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46373647 PAW double counting = 18993.94871596 -18849.59662418 entropy T*S EENTRO = 0.05112451 eigenvalues EBANDS = -2205.75482942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40220966 eV energy without entropy = -383.45333417 energy(sigma->0) = -383.41925116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1616540E-01 (-0.5590723E-02) number of electron 184.0000089 magnetization augmentation part 6.1541621 magnetization Broyden mixing: rms(total) = 0.66215E-01 rms(broyden)= 0.66040E-01 rms(prec ) = 0.76619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 2.4487 2.4487 1.1071 1.1071 0.8537 0.8537 0.3580 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20924.04539920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80381450 PAW double counting = 18986.85465101 -18842.44517241 entropy T*S EENTRO = 0.05256339 eigenvalues EBANDS = -2185.67653247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38604426 eV energy without entropy = -383.43860765 energy(sigma->0) = -383.40356539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1052494E-01 (-0.1625763E-02) number of electron 184.0000089 magnetization augmentation part 6.1506616 magnetization Broyden mixing: rms(total) = 0.22296E-01 rms(broyden)= 0.22112E-01 rms(prec ) = 0.32700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1962 2.6797 2.6797 1.0975 1.0975 0.9667 0.7554 0.7554 0.3672 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20936.29468165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00482622 PAW double counting = 18981.33847886 -18836.90785477 entropy T*S EENTRO = 0.04923581 eigenvalues EBANDS = -2173.63555471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37551932 eV energy without entropy = -383.42475513 energy(sigma->0) = -383.39193126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2867889E-02 (-0.1355207E-02) number of electron 184.0000089 magnetization augmentation part 6.1484836 magnetization Broyden mixing: rms(total) = 0.20282E-01 rms(broyden)= 0.20209E-01 rms(prec ) = 0.27437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1932 3.1673 2.5356 1.1268 1.1268 0.9770 0.9046 0.9046 0.4183 0.4183 0.3527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20947.62962227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15437682 PAW double counting = 18966.84883397 -18822.40189942 entropy T*S EENTRO = 0.05085626 eigenvalues EBANDS = -2162.47096350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37838721 eV energy without entropy = -383.42924347 energy(sigma->0) = -383.39533930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5309413E-02 (-0.3496924E-03) number of electron 184.0000089 magnetization augmentation part 6.1480607 magnetization Broyden mixing: rms(total) = 0.14849E-01 rms(broyden)= 0.14835E-01 rms(prec ) = 0.20374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 3.4830 2.4837 1.2529 1.2529 1.1382 0.9027 0.9027 0.7521 0.4206 0.4206 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20955.37403232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22586311 PAW double counting = 18949.04253012 -18804.58648710 entropy T*S EENTRO = 0.05010223 eigenvalues EBANDS = -2154.81170359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38369662 eV energy without entropy = -383.43379885 energy(sigma->0) = -383.40039737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1009077E-01 (-0.3014925E-03) number of electron 184.0000089 magnetization augmentation part 6.1472365 magnetization Broyden mixing: rms(total) = 0.10906E-01 rms(broyden)= 0.10866E-01 rms(prec ) = 0.14817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 4.4842 2.4103 2.4103 1.1191 1.1191 0.9496 0.9496 0.9650 0.5864 0.4944 0.3786 0.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20963.20625914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28623732 PAW double counting = 18939.80636865 -18795.34871337 entropy T*S EENTRO = 0.04990486 eigenvalues EBANDS = -2147.05135665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39378740 eV energy without entropy = -383.44369226 energy(sigma->0) = -383.41042235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1179103E-01 (-0.3613763E-03) number of electron 184.0000089 magnetization augmentation part 6.1466444 magnetization Broyden mixing: rms(total) = 0.10521E-01 rms(broyden)= 0.10487E-01 rms(prec ) = 0.12241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 5.1786 2.6256 2.4222 1.2629 1.0780 1.0780 0.9040 0.9040 0.7161 0.5849 0.3775 0.3775 0.5069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20971.80638399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33568340 PAW double counting = 18928.52835449 -18784.06950056 entropy T*S EENTRO = 0.05012270 eigenvalues EBANDS = -2138.51388541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40557843 eV energy without entropy = -383.45570113 energy(sigma->0) = -383.42228600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6266895E-02 (-0.1098088E-03) number of electron 184.0000089 magnetization augmentation part 6.1476964 magnetization Broyden mixing: rms(total) = 0.44406E-02 rms(broyden)= 0.44210E-02 rms(prec ) = 0.56345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 5.5397 2.6008 2.5231 1.2751 1.1482 1.1482 0.9027 0.9027 0.7100 0.7100 0.5862 0.3777 0.3777 0.5065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20974.22584113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33523214 PAW double counting = 18926.97924594 -18782.51833349 entropy T*S EENTRO = 0.05009082 eigenvalues EBANDS = -2136.10227053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41184532 eV energy without entropy = -383.46193614 energy(sigma->0) = -383.42854226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5433689E-02 (-0.3185236E-04) number of electron 184.0000089 magnetization augmentation part 6.1472670 magnetization Broyden mixing: rms(total) = 0.32868E-02 rms(broyden)= 0.32829E-02 rms(prec ) = 0.42714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 6.1567 2.8963 2.4403 1.4283 1.3724 1.3724 0.9656 0.9656 0.8047 0.8047 0.7750 0.3775 0.3775 0.5829 0.5120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20975.37200216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33531901 PAW double counting = 18932.66126308 -18788.20068779 entropy T*S EENTRO = 0.05017417 eigenvalues EBANDS = -2134.96137625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41727901 eV energy without entropy = -383.46745318 energy(sigma->0) = -383.43400374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6605509E-02 (-0.3294343E-04) number of electron 184.0000089 magnetization augmentation part 6.1471691 magnetization Broyden mixing: rms(total) = 0.22288E-02 rms(broyden)= 0.22234E-02 rms(prec ) = 0.28551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5353 7.0350 3.3550 2.3061 2.3061 1.1533 1.1533 1.0586 0.9463 0.9463 0.8249 0.8249 0.8277 0.3774 0.3774 0.5366 0.5366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20976.44718610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32604921 PAW double counting = 18939.54160276 -18795.07998341 entropy T*S EENTRO = 0.05011848 eigenvalues EBANDS = -2133.88451639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42388452 eV energy without entropy = -383.47400300 energy(sigma->0) = -383.44059068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3857446E-02 (-0.1964072E-04) number of electron 184.0000089 magnetization augmentation part 6.1470109 magnetization Broyden mixing: rms(total) = 0.13155E-02 rms(broyden)= 0.13146E-02 rms(prec ) = 0.16976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5934 7.4869 3.7969 2.4541 2.4541 1.2652 1.2652 1.1927 0.9845 0.9845 0.8264 0.8264 0.9415 0.7753 0.5514 0.5285 0.3774 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20977.05755447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32115138 PAW double counting = 18942.42827170 -18797.96627880 entropy T*S EENTRO = 0.05015047 eigenvalues EBANDS = -2133.27351317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42774197 eV energy without entropy = -383.47789244 energy(sigma->0) = -383.44445879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2319636E-02 (-0.1275458E-04) number of electron 184.0000089 magnetization augmentation part 6.1469118 magnetization Broyden mixing: rms(total) = 0.90911E-03 rms(broyden)= 0.90538E-03 rms(prec ) = 0.11158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6095 7.7361 4.0430 2.4595 2.4595 1.7813 1.1583 1.1583 1.0411 1.0411 0.8951 0.8951 0.8583 0.8583 0.7491 0.3774 0.3774 0.5549 0.5268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20977.23520015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31719903 PAW double counting = 18942.32301723 -18797.86106884 entropy T*S EENTRO = 0.05010509 eigenvalues EBANDS = -2133.09414490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43006160 eV energy without entropy = -383.48016669 energy(sigma->0) = -383.44676330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7921140E-03 (-0.2147127E-05) number of electron 184.0000089 magnetization augmentation part 6.1469522 magnetization Broyden mixing: rms(total) = 0.53719E-03 rms(broyden)= 0.53631E-03 rms(prec ) = 0.69576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6541 8.0183 4.5092 2.6125 2.6125 1.5785 1.5785 1.1825 1.1825 1.0517 1.0517 0.8909 0.8909 0.8345 0.8345 0.7644 0.3774 0.3774 0.5523 0.5280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20977.30029724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31572548 PAW double counting = 18941.41609966 -18796.95416561 entropy T*S EENTRO = 0.05013915 eigenvalues EBANDS = -2133.02838608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43085372 eV energy without entropy = -383.48099286 energy(sigma->0) = -383.44756677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5971532E-03 (-0.2788466E-05) number of electron 184.0000089 magnetization augmentation part 6.1470093 magnetization Broyden mixing: rms(total) = 0.34070E-03 rms(broyden)= 0.34029E-03 rms(prec ) = 0.43557E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6821 8.2413 5.2410 2.7023 2.6098 1.6849 1.6849 1.2325 1.0689 1.0689 1.0158 1.0158 0.8528 0.8528 0.8900 0.8900 0.7551 0.3774 0.3774 0.5281 0.5522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20977.32821030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31448652 PAW double counting = 18941.13520039 -18796.67322435 entropy T*S EENTRO = 0.05013004 eigenvalues EBANDS = -2132.99986408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43145087 eV energy without entropy = -383.48158091 energy(sigma->0) = -383.44816088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1981493E-03 (-0.4868599E-06) number of electron 184.0000089 magnetization augmentation part 6.1469677 magnetization Broyden mixing: rms(total) = 0.30564E-03 rms(broyden)= 0.30519E-03 rms(prec ) = 0.37087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6968 8.4732 5.3770 2.9275 2.5184 2.0412 1.5021 1.2289 1.2289 1.1733 1.1733 0.9594 0.9594 0.8315 0.8315 0.8989 0.8989 0.7746 0.3774 0.3774 0.5521 0.5282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20977.35494216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31474876 PAW double counting = 18941.22261893 -18796.76089894 entropy T*S EENTRO = 0.05012820 eigenvalues EBANDS = -2132.97333474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43164902 eV energy without entropy = -383.48177722 energy(sigma->0) = -383.44835842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1293786E-03 (-0.4136424E-06) number of electron 184.0000089 magnetization augmentation part 6.1469488 magnetization Broyden mixing: rms(total) = 0.22795E-03 rms(broyden)= 0.22719E-03 rms(prec ) = 0.27841E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7224 8.4577 5.7946 3.2059 2.5562 2.3113 1.5846 1.1725 1.1725 1.2603 1.2603 1.2090 0.9182 0.9182 0.8369 0.8369 0.8890 0.8890 0.7855 0.3774 0.3774 0.5524 0.5280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20977.38214356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31500187 PAW double counting = 18940.75493506 -18796.29327948 entropy T*S EENTRO = 0.05013059 eigenvalues EBANDS = -2132.94645381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43177840 eV energy without entropy = -383.48190898 energy(sigma->0) = -383.44848859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9398171E-04 (-0.2979253E-06) number of electron 184.0000089 magnetization augmentation part 6.1469424 magnetization Broyden mixing: rms(total) = 0.18030E-03 rms(broyden)= 0.18011E-03 rms(prec ) = 0.20217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7455 8.5473 6.0567 3.6011 2.5206 2.5206 1.6923 1.2124 1.2124 1.3416 1.3416 1.0914 1.0914 0.9585 0.9585 0.8323 0.8323 0.8674 0.8674 0.7648 0.3774 0.3774 0.5524 0.5280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20977.39640480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31500970 PAW double counting = 18940.61592600 -18796.15427707 entropy T*S EENTRO = 0.05012624 eigenvalues EBANDS = -2132.93228338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43187238 eV energy without entropy = -383.48199862 energy(sigma->0) = -383.44858113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3552620E-04 (-0.1378886E-06) number of electron 184.0000089 magnetization augmentation part 6.1469450 magnetization Broyden mixing: rms(total) = 0.12423E-03 rms(broyden)= 0.12416E-03 rms(prec ) = 0.14140E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7957 8.7194 6.3631 4.1522 2.6160 2.6160 2.0335 1.2880 1.2880 1.4603 1.2933 1.1788 1.1788 0.8351 0.8351 0.9142 0.9142 0.9550 0.9189 0.9189 0.3774 0.3774 0.7837 0.5280 0.5524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20977.40488445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31495522 PAW double counting = 18940.69455054 -18796.23284628 entropy T*S EENTRO = 0.05012678 eigenvalues EBANDS = -2132.92384064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43190791 eV energy without entropy = -383.48203468 energy(sigma->0) = -383.44861683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2513051E-04 (-0.1676733E-06) number of electron 184.0000089 magnetization augmentation part 6.1469569 magnetization Broyden mixing: rms(total) = 0.13886E-03 rms(broyden)= 0.13862E-03 rms(prec ) = 0.14732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7822 8.7692 6.5986 4.3407 2.6465 2.6465 1.9208 1.9208 1.2264 1.2264 1.1165 1.1165 1.1438 1.1438 0.8341 0.8341 0.9092 0.9092 0.9330 0.9330 0.3774 0.3774 0.5280 0.5524 0.7757 0.7757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20977.41191263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31485609 PAW double counting = 18940.84140363 -18796.37962484 entropy T*S EENTRO = 0.05012803 eigenvalues EBANDS = -2132.91681425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43193304 eV energy without entropy = -383.48206107 energy(sigma->0) = -383.44864238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4520987E-05 (-0.4108713E-07) number of electron 184.0000089 magnetization augmentation part 6.1469569 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14619.82832533 -Hartree energ DENC = -20977.41361418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31489153 PAW double counting = 18940.81254034 -18796.35078140 entropy T*S EENTRO = 0.05012849 eigenvalues EBANDS = -2132.91513326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43193756 eV energy without entropy = -383.48206604 energy(sigma->0) = -383.44864705 -------------------------------------------------------------------------------------------------------- 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 -57.5702 2 -57.4116 3 -57.9573 4 -57.6558 5 -57.5550 6 -58.0405 7 -93.0501 8 -93.5092 9 -93.0369 10 -92.7765 11 -92.7627 12 -93.1746 13 -93.5922 14 -93.1296 15 -92.8199 16 -92.7902 17 -79.3572 18 -79.6975 19 -80.4200 20 -80.2319 21 -79.5474 22 -79.8119 23 -80.5154 24 -80.3088 25 -71.9658 26 -72.2185 27 -72.2166 28 -71.9311 29 -72.1512 30 -72.3214 31 -41.6878 32 -41.5929 33 -43.4043 34 -41.2077 35 -41.1642 36 -41.2682 37 -41.7551 38 -41.7904 39 -41.7242 40 -44.7412 41 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0.140E-04 -.473E-05 0.351E+02 -.182E+01 -.293E+02 -.374E+02 0.381E+01 0.295E+02 0.231E+01 -.201E+01 -.210E+00 -.862E-05 0.101E-04 -.792E-05 0.175E+02 0.580E+02 -.254E+02 -.186E+02 -.609E+02 0.258E+02 0.110E+01 0.287E+01 -.400E+00 0.500E-05 -.660E-06 -.198E-04 -.289E+02 -.579E+02 -.559E+02 0.302E+02 0.650E+02 0.577E+02 -.129E+01 -.694E+01 -.171E+01 -.506E-05 -.231E-04 -.155E-04 -.765E+02 0.579E+02 -.454E+02 0.823E+02 -.622E+02 0.470E+02 -.571E+01 0.422E+01 -.152E+01 -.177E-04 0.206E-04 -.333E-04 -.708E+02 0.119E+02 0.648E+02 0.759E+02 -.103E+02 -.695E+02 -.514E+01 -.154E+01 0.475E+01 0.671E-05 0.314E-04 0.156E-04 -.356E+02 0.834E+02 -.328E+02 0.375E+02 -.887E+02 0.370E+02 -.195E+01 0.536E+01 -.429E+01 -.207E-05 0.330E-04 0.128E-04 ----------------------------------------------------------------------------------------------- 0.376E+02 -.576E+02 -.323E+02 0.256E-12 -.568E-13 0.128E-12 -.376E+02 0.576E+02 0.323E+02 0.107E-02 0.603E-04 -.124E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.39083 10.54542 4.83865 -0.007056 0.000379 -0.011040 7.94818 7.94079 4.10770 0.004624 -0.002891 0.001918 4.04307 9.11973 3.35824 0.005969 0.005162 0.000045 19.43251 12.77755 7.34969 0.024003 -0.005385 0.011620 16.55784 11.62463 7.40995 0.002112 0.033570 -0.004574 17.91871 15.51397 7.34866 -0.000889 0.001440 -0.000307 8.00802 9.80455 4.21198 -0.026948 -0.005512 -0.014988 4.98979 10.71406 3.62419 -0.006595 0.001069 0.000221 10.74914 10.79063 5.35330 -0.013339 -0.013414 0.009888 13.40921 9.49442 5.34480 -0.022300 -0.014449 -0.063297 11.17939 8.44488 7.22236 0.012304 0.008283 -0.004914 18.25205 11.50224 6.64463 -0.009309 -0.036876 0.023615 19.34752 14.50819 6.67625 0.018450 -0.014834 -0.002661 19.14213 8.44124 6.57739 0.015010 0.020830 0.061647 17.19428 6.41269 5.52086 0.018316 0.047326 0.072909 17.03813 7.33055 8.44452 0.067454 0.064553 0.096423 8.38522 10.46281 2.74287 0.006484 -0.013886 0.000970 9.20366 10.21262 5.27690 0.034454 0.023815 0.019803 5.72268 11.23329 2.20987 -0.009264 0.005635 -0.004993 3.92851 11.93494 4.03095 -0.004083 -0.006135 0.005734 18.14829 11.66474 4.99929 -0.012546 0.013625 0.034076 18.82881 9.99971 6.99635 0.032948 0.024694 -0.006215 19.21585 14.28900 5.01982 0.003754 0.008753 0.004525 20.77567 15.33424 6.91091 0.013808 0.019510 -0.020765 11.78570 9.52683 5.97775 0.004489 0.015951 -0.036472 10.30662 9.20284 8.50313 0.009939 0.001534 -0.000922 14.02080 11.11086 5.40223 -0.053424 -0.057512 -0.019731 17.78217 7.39938 6.85159 -0.028345 -0.047616 -0.088150 18.10165 7.70849 9.74751 -0.218018 -0.058876 -0.119579 18.24118 5.15848 4.95903 0.060097 -0.055012 0.004297 6.04170 9.97342 5.71568 0.002680 0.002766 -0.000813 6.62615 11.56242 5.20046 0.001758 -0.003597 -0.003951 7.62119 10.86941 2.28279 -0.003347 -0.001271 -0.004156 7.79321 7.48020 5.09497 -0.003540 -0.001340 -0.002118 8.89982 7.56016 3.70618 -0.004061 -0.004618 0.000682 7.14489 7.60044 3.43653 -0.000751 -0.002501 0.000630 3.24771 9.24539 2.60769 -0.001800 -0.001562 -0.003210 3.57650 8.76637 4.29133 -0.000461 0.000134 -0.001026 4.71428 8.32282 3.00408 -0.003898 -0.003973 -0.000772 5.16658 11.69470 1.56217 0.000666 -0.002532 0.006427 3.07682 11.68729 4.42142 0.005476 -0.007642 0.000472 11.24194 11.18925 4.00568 -0.015511 -0.002453 0.001022 10.71759 11.96730 6.27076 -0.001660 -0.011343 -0.003939 14.14757 8.46361 6.14705 -0.000842 0.047560 -0.033949 13.48422 9.13156 3.89555 -0.037012 -0.040954 0.035813 10.23750 7.46256 6.61592 -0.016972 -0.019731 0.007298 12.36731 7.76214 7.80764 -0.008272 -0.000437 0.002073 9.35882 9.53325 8.33592 -0.000774 0.000291 0.003736 10.78748 9.81291 9.16115 -0.012752 -0.007969 -0.011037 14.76023 11.37882 4.75328 -0.021040 0.010299 0.002322 14.17687 11.54447 6.31053 -0.057930 0.043227 -0.083602 19.29548 12.80204 8.44463 0.045584 0.014395 -0.002754 20.45325 12.40255 7.16372 0.057951 0.032821 0.015564 18.52776 12.50390 4.66177 -0.019512 -0.006213 0.009429 16.55241 11.43567 8.49287 0.061863 0.030160 0.016298 15.93582 10.85558 6.93052 -0.018244 0.003735 0.085881 16.10149 12.61162 7.21994 0.024851 -0.087780 0.039268 17.89562 16.52227 6.90738 0.000484 0.005126 -0.001385 17.98006 15.62485 8.44274 0.004650 0.001556 -0.001148 16.95628 15.03137 7.12105 0.003436 -0.001230 -0.001592 19.45748 15.03604 4.44985 0.000772 0.002387 -0.010799 20.78515 16.03329 7.58140 0.008018 0.025695 0.014090 19.48682 8.34237 5.12725 0.004738 -0.007436 -0.023985 20.31792 8.03648 7.40114 0.001493 -0.009696 -0.010722 15.94198 5.77568 6.01630 -0.014210 -0.007442 0.002569 16.94965 7.27155 4.33036 -0.005945 0.016133 -0.024086 15.92300 8.31949 8.54573 0.009721 -0.020270 -0.003980 16.52550 5.94230 8.62334 -0.005379 -0.019226 -0.003839 18.29165 8.67789 9.97558 0.032355 0.105756 0.030078 18.90604 7.12565 9.94843 0.124575 -0.070035 0.033163 18.98200 5.38151 4.29680 -0.032751 -0.009821 0.021630 18.52895 4.40171 5.57817 -0.026502 0.045304 -0.044665 ----------------------------------------------------------------------------------- total drift: -0.014582 0.000197 0.026887 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4319375581 eV energy without entropy= -383.4820660443 energy(sigma->0) = -383.44864705 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.508 0.017 2.199 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.317 1.948 9 0.678 0.960 0.265 1.903 10 0.679 0.984 0.237 1.900 11 0.679 0.982 0.235 1.896 12 0.666 0.964 0.337 1.968 13 0.672 0.960 0.318 1.951 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.235 1.895 16 0.679 0.978 0.236 1.894 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 2.944 0.010 4.200 25 0.974 2.195 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.967 2.230 0.014 3.212 28 0.975 2.195 0.006 3.175 29 0.961 2.243 0.014 3.218 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 0.151 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 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.78 3.03 91.92 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): 696.228 User time (sec): 618.576 System time (sec): 77.652 Elapsed time (sec): 697.453 Maximum memory used (kb): 1281504. Average memory used (kb): N/A Minor page faults: 437402 Major page faults: 0 Voluntary context switches: 11987