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 02:24:02 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 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.552 0.581 0.493- 56 1.10 57 1.10 55 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- 17 1.65 18 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 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.65 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 1.50 22 1.64 28 1.74 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.568 0.367 0.564- 68 1.49 67 1.50 29 1.71 28 1.77 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 1.65 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- 49 1.02 48 1.02 11 1.73 27 0.468 0.555 0.361- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.456- 14 1.74 15 1.75 16 1.77 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.71 30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.543 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 0.474 0.577 0.422- 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 0.551 0.571 0.565- 5 1.10 56 0.530 0.543 0.461- 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 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 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 1.50 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.212949100 0.527281900 0.322500920 0.264891290 0.397094940 0.273709130 0.134702260 0.456018720 0.223798220 0.647505640 0.638728860 0.490097320 0.551601410 0.581271930 0.493054240 0.597340340 0.775669950 0.490019690 0.266859010 0.490281680 0.280732960 0.166246780 0.535705970 0.241534950 0.358270100 0.539508940 0.356778450 0.447116280 0.474660930 0.356852150 0.372645740 0.422302640 0.481304770 0.608227620 0.574910980 0.442568440 0.644915500 0.725242940 0.445207290 0.638153180 0.422120590 0.438710450 0.573214900 0.320789560 0.368314720 0.568124530 0.366607150 0.563508170 0.279451840 0.523274260 0.182882120 0.306818460 0.510606260 0.351681910 0.190711120 0.561647980 0.147236840 0.130891180 0.596807330 0.268537200 0.605204500 0.583141110 0.333025070 0.627536000 0.499984650 0.466494230 0.640581960 0.714443180 0.334805190 0.692560770 0.766593580 0.460884190 0.392842500 0.476473200 0.398545670 0.343529750 0.460174990 0.566700290 0.467987500 0.555122170 0.361347860 0.592765950 0.369806970 0.456458600 0.603259930 0.385335980 0.649765010 0.608186290 0.257871820 0.330772530 0.201324030 0.498660520 0.380974620 0.220796170 0.578127230 0.346660220 0.253957640 0.543493560 0.152125350 0.259734360 0.374078630 0.339523350 0.296606060 0.378046650 0.246964790 0.238109950 0.380013680 0.229001530 0.108189460 0.462262920 0.173746580 0.119158950 0.438313140 0.285990750 0.157095950 0.416211280 0.200176450 0.172200950 0.584718120 0.104040820 0.102506520 0.584470760 0.294594430 0.374694010 0.559468130 0.266965520 0.357193930 0.598333790 0.417862300 0.471506700 0.422990030 0.409883730 0.449562260 0.457207750 0.260154270 0.341225950 0.373232150 0.440939340 0.412162410 0.388133940 0.520422940 0.311910980 0.476679680 0.555640030 0.359547990 0.490616270 0.610625590 0.492144910 0.569358210 0.317406490 0.473650900 0.577045320 0.421539230 0.643166730 0.640072800 0.563112150 0.681510740 0.619909400 0.477662750 0.617732790 0.625232440 0.310843480 0.551314670 0.571284090 0.565232720 0.530479830 0.543259630 0.461155880 0.536587900 0.630669970 0.480950250 0.596571460 0.826093330 0.460593770 0.599383980 0.781199270 0.562962130 0.565273300 0.751537340 0.474827850 0.648636890 0.751800970 0.296823570 0.692885710 0.801629940 0.505565690 0.649616920 0.417074930 0.341869040 0.677267480 0.401799950 0.493417070 0.531457350 0.288741380 0.401127440 0.565048090 0.363515230 0.288807680 0.530816420 0.416033490 0.569679740 0.550889090 0.297103100 0.574973180 0.609839320 0.433862330 0.665128880 0.630288090 0.356298780 0.663326470 0.632817310 0.269083270 0.286602900 0.617722250 0.220158400 0.372078580 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) 0.21294910 0.52728190 0.32250092 0.26489129 0.39709494 0.27370913 0.13470226 0.45601872 0.22379822 0.64750564 0.63872886 0.49009732 0.55160141 0.58127193 0.49305424 0.59734034 0.77566995 0.49001969 0.26685901 0.49028168 0.28073296 0.16624678 0.53570597 0.24153495 0.35827010 0.53950894 0.35677845 0.44711628 0.47466093 0.35685215 0.37264574 0.42230264 0.48130477 0.60822762 0.57491098 0.44256844 0.64491550 0.72524294 0.44520729 0.63815318 0.42212059 0.43871045 0.57321490 0.32078956 0.36831472 0.56812453 0.36660715 0.56350817 0.27945184 0.52327426 0.18288212 0.30681846 0.51060626 0.35168191 0.19071112 0.56164798 0.14723684 0.13089118 0.59680733 0.26853720 0.60520450 0.58314111 0.33302507 0.62753600 0.49998465 0.46649423 0.64058196 0.71444318 0.33480519 0.69256077 0.76659358 0.46088419 0.39284250 0.47647320 0.39854567 0.34352975 0.46017499 0.56670029 0.46798750 0.55512217 0.36134786 0.59276595 0.36980697 0.45645860 0.60325993 0.38533598 0.64976501 0.60818629 0.25787182 0.33077253 0.20132403 0.49866052 0.38097462 0.22079617 0.57812723 0.34666022 0.25395764 0.54349356 0.15212535 0.25973436 0.37407863 0.33952335 0.29660606 0.37804665 0.24696479 0.23810995 0.38001368 0.22900153 0.10818946 0.46226292 0.17374658 0.11915895 0.43831314 0.28599075 0.15709595 0.41621128 0.20017645 0.17220095 0.58471812 0.10404082 0.10250652 0.58447076 0.29459443 0.37469401 0.55946813 0.26696552 0.35719393 0.59833379 0.41786230 0.47150670 0.42299003 0.40988373 0.44956226 0.45720775 0.26015427 0.34122595 0.37323215 0.44093934 0.41216241 0.38813394 0.52042294 0.31191098 0.47667968 0.55564003 0.35954799 0.49061627 0.61062559 0.49214491 0.56935821 0.31740649 0.47365090 0.57704532 0.42153923 0.64316673 0.64007280 0.56311215 0.68151074 0.61990940 0.47766275 0.61773279 0.62523244 0.31084348 0.55131467 0.57128409 0.56523272 0.53047983 0.54325963 0.46115588 0.53658790 0.63066997 0.48095025 0.59657146 0.82609333 0.46059377 0.59938398 0.78119927 0.56296213 0.56527330 0.75153734 0.47482785 0.64863689 0.75180097 0.29682357 0.69288571 0.80162994 0.50556569 0.64961692 0.41707493 0.34186904 0.67726748 0.40179995 0.49341707 0.53145735 0.28874138 0.40112744 0.56504809 0.36351523 0.28880768 0.53081642 0.41603349 0.56967974 0.55088909 0.29710310 0.57497318 0.60983932 0.43386233 0.66512888 0.63028809 0.35629878 0.66332647 0.63281731 0.26908327 0.28660290 0.61772225 0.22015840 0.37207858 position of ions in cartesian coordinates (Angst): 6.38847300 10.54563800 4.83751380 7.94673870 7.94189880 4.10563695 4.04106780 9.12037440 3.35697330 19.42516920 12.77457720 7.35145980 16.54804230 11.62543860 7.39581360 17.92021020 15.51339900 7.35029535 8.00577030 9.80563360 4.21099440 4.98740340 10.71411940 3.62302425 10.74810300 10.79017880 5.35167675 13.41348840 9.49321860 5.35278225 11.17937220 8.44605280 7.21957155 18.24682860 11.49821960 6.63852660 19.34746500 14.50485880 6.67810935 19.14459540 8.44241180 6.58065675 17.19644700 6.41579120 5.52472080 17.04373590 7.33214300 8.45262255 8.38355520 10.46548520 2.74323180 9.20455380 10.21212520 5.27522865 5.72133360 11.23295960 2.20855260 3.92673540 11.93614660 4.02805800 18.15613500 11.66282220 4.99537605 18.82608000 9.99969300 6.99741345 19.21745880 14.28886360 5.02207785 20.77682310 15.33187160 6.91326285 11.78527500 9.52946400 5.97818505 10.30589250 9.20349980 8.50050435 14.03962500 11.10244340 5.42021790 17.78297850 7.39613940 6.84687900 18.09779790 7.70671960 9.74647515 18.24558870 5.15743640 4.96158795 6.03972090 9.97321040 5.71461930 6.62388510 11.56254460 5.19990330 7.61872920 10.86987120 2.28188025 7.79203080 7.48157260 5.09285025 8.89818180 7.56093300 3.70447185 7.14329850 7.60027360 3.43502295 3.24568380 9.24525840 2.60619870 3.57476850 8.76626280 4.28986125 4.71287850 8.32422560 3.00264675 5.16602850 11.69436240 1.56061230 3.07519560 11.68941520 4.41891645 11.24082030 11.18936260 4.00448280 10.71581790 11.96667580 6.26793450 14.14520100 8.45980060 6.14825595 13.48686780 9.14415500 3.90231405 10.23677850 7.46464300 6.61409010 12.36487230 7.76267880 7.80634410 9.35732940 9.53359360 8.33460045 10.78643970 9.81232540 9.15938385 14.76434730 11.38716420 4.76109735 14.20952700 11.54090640 6.32308845 19.29500190 12.80145600 8.44668225 20.44532220 12.39818800 7.16494125 18.53198370 12.50464880 4.66265220 16.53944010 11.42568180 8.47849080 15.91439490 10.86519260 6.91733820 16.09763700 12.61339940 7.21425375 17.89714380 16.52186660 6.90890655 17.98151940 15.62398540 8.44443195 16.95819900 15.03074680 7.12241775 19.45910670 15.03601940 4.45235355 20.78657130 16.03259880 7.58348535 19.48850760 8.34149860 5.12803560 20.31802440 8.03599900 7.40125605 15.94372050 5.77482760 6.01691160 16.95144270 7.27030460 4.33211520 15.92449260 8.32066980 8.54519610 16.52667270 5.94206200 8.62459770 18.29517960 8.67724660 9.97693320 18.90864270 7.12597560 9.94989705 18.98451930 5.38166540 4.29904350 18.53166750 4.40316800 5.58117870 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2383 Maximum index for augmentation-charges 1419 (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) : 0.1450354E+04 (-0.4421201E+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 = 14625.50343999 -Hartree energ DENC = -20142.41908055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08328941 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01242334 eigenvalues EBANDS = -1102.67625001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.35377437 eV energy without entropy = 1450.34135103 energy(sigma->0) = 1450.34963326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217846E+04 (-0.1142802E+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 = 14625.50343999 -Hartree energ DENC = -20142.41908055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08328941 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06041078 eigenvalues EBANDS = -2320.56998359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.50802823 eV energy without entropy = 232.44761746 energy(sigma->0) = 232.48789131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5935613E+03 (-0.5903331E+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 = 14625.50343999 -Hartree energ DENC = -20142.41908055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08328941 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02205470 eigenvalues EBANDS = -2914.09292438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.05326864 eV energy without entropy = -361.07532334 energy(sigma->0) = -361.06062021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7209801E+02 (-0.7185260E+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 = 14625.50343999 -Hartree energ DENC = -20142.41908055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08328941 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03871268 eigenvalues EBANDS = -2986.20758775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.15127402 eV energy without entropy = -433.18998671 energy(sigma->0) = -433.16417825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1647231E+01 (-0.1644422E+01) number of electron 184.0000109 magnetization augmentation part 8.2819127 magnetization Broyden mixing: rms(total) = 0.42619E+01 rms(broyden)= 0.42594E+01 rms(prec ) = 0.44216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20142.41908055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08328941 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03910794 eigenvalues EBANDS = -2987.85521362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79850464 eV energy without entropy = -434.83761258 energy(sigma->0) = -434.81154062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583680E+02 (-0.1471120E+02) number of electron 184.0000093 magnetization augmentation part 6.3921848 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= 1.1528 1.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20570.61203351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.34096417 PAW double counting = 10131.59174091 -9986.09884822 entropy T*S EENTRO = 0.04292308 eigenvalues EBANDS = -2533.97159975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96170772 eV energy without entropy = -389.00463081 energy(sigma->0) = -388.97601542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3452451E+01 (-0.1340687E+01) number of electron 184.0000093 magnetization augmentation part 6.1000488 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10388E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20713.81009963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.54556631 PAW double counting = 15045.44652818 -14900.68252294 entropy T*S EENTRO = 0.02362045 eigenvalues EBANDS = -2394.77749462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50925667 eV energy without entropy = -385.53287711 energy(sigma->0) = -385.51713015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1469379E+01 (-0.1984518E+00) number of electron 184.0000095 magnetization augmentation part 6.1955581 magnetization Broyden mixing: rms(total) = 0.42817E+00 rms(broyden)= 0.42811E+00 rms(prec ) = 0.44705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.2743 1.0742 1.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20787.38392762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.51413091 PAW double counting = 17269.93404169 -17125.38167097 entropy T*S EENTRO = 0.04015219 eigenvalues EBANDS = -2323.50774980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03987801 eV energy without entropy = -384.08003020 energy(sigma->0) = -384.05326208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5488064E+00 (-0.7492317E-01) number of electron 184.0000095 magnetization augmentation part 6.1681506 magnetization Broyden mixing: rms(total) = 0.11150E+00 rms(broyden)= 0.11133E+00 rms(prec ) = 0.13181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 2.3238 1.0600 1.0600 0.8372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20870.69008125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.67995392 PAW double counting = 18954.38031374 -18810.13601385 entropy T*S EENTRO = 0.03164072 eigenvalues EBANDS = -2243.50203048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49107162 eV energy without entropy = -383.52271233 energy(sigma->0) = -383.50161852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5455716E-01 (-0.2921095E-01) number of electron 184.0000095 magnetization augmentation part 6.1563342 magnetization Broyden mixing: rms(total) = 0.10983E+00 rms(broyden)= 0.10964E+00 rms(prec ) = 0.12777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 2.2863 1.2181 0.9574 0.9574 0.4512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20888.90866997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19414247 PAW double counting = 19039.41296650 -18895.14604726 entropy T*S EENTRO = 0.03833760 eigenvalues EBANDS = -2225.77238939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43651446 eV energy without entropy = -383.47485206 energy(sigma->0) = -383.44929366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2535678E-01 (-0.2290132E-01) number of electron 184.0000095 magnetization augmentation part 6.1571331 magnetization Broyden mixing: rms(total) = 0.72220E-01 rms(broyden)= 0.72004E-01 rms(prec ) = 0.88622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1643 2.2176 1.5095 1.0726 1.0726 0.7813 0.3320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20896.85900703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29982140 PAW double counting = 19021.14457441 -18876.84178539 entropy T*S EENTRO = 0.04159823 eigenvalues EBANDS = -2217.94150488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41115768 eV energy without entropy = -383.45275591 energy(sigma->0) = -383.42502375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2501057E-01 (-0.3476987E-02) number of electron 184.0000095 magnetization augmentation part 6.1568296 magnetization Broyden mixing: rms(total) = 0.56026E-01 rms(broyden)= 0.55973E-01 rms(prec ) = 0.70274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 2.1095 2.1095 1.0758 1.0758 0.7723 0.7723 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20912.50953153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56420571 PAW double counting = 19014.18268088 -18869.82480642 entropy T*S EENTRO = 0.04035348 eigenvalues EBANDS = -2202.58419482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38614711 eV energy without entropy = -383.42650059 energy(sigma->0) = -383.39959827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1222315E-01 (-0.7549750E-02) number of electron 184.0000095 magnetization augmentation part 6.1526246 magnetization Broyden mixing: rms(total) = 0.53380E-01 rms(broyden)= 0.53230E-01 rms(prec ) = 0.65431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 2.4702 2.4702 1.1250 1.1250 0.9519 0.6088 0.6088 0.3415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20926.74049630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81281751 PAW double counting = 19008.66373170 -18864.27470008 entropy T*S EENTRO = 0.04108917 eigenvalues EBANDS = -2188.62151155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37392396 eV energy without entropy = -383.41501313 energy(sigma->0) = -383.38762035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1101189E-01 (-0.4561181E-02) number of electron 184.0000095 magnetization augmentation part 6.1517919 magnetization Broyden mixing: rms(total) = 0.31260E-01 rms(broyden)= 0.31023E-01 rms(prec ) = 0.39743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 2.9490 2.5276 1.1304 1.1304 0.9714 0.9714 0.5894 0.5894 0.3354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20943.21911728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07166490 PAW double counting = 19003.95058523 -18859.52486383 entropy T*S EENTRO = 0.03962157 eigenvalues EBANDS = -2172.42594824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36291206 eV energy without entropy = -383.40253363 energy(sigma->0) = -383.37611925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2458206E-02 (-0.8795038E-03) number of electron 184.0000095 magnetization augmentation part 6.1497224 magnetization Broyden mixing: rms(total) = 0.14305E-01 rms(broyden)= 0.14290E-01 rms(prec ) = 0.21421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 3.4671 2.5402 1.2671 1.2671 1.0421 1.0421 1.0385 0.5849 0.5849 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20956.49507233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24227788 PAW double counting = 18987.36917904 -18842.92794835 entropy T*S EENTRO = 0.03901775 eigenvalues EBANDS = -2159.33796985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36537027 eV energy without entropy = -383.40438802 energy(sigma->0) = -383.37837619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1193979E-01 (-0.6748313E-03) number of electron 184.0000095 magnetization augmentation part 6.1481883 magnetization Broyden mixing: rms(total) = 0.10429E-01 rms(broyden)= 0.10410E-01 rms(prec ) = 0.14350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 3.9119 2.4841 1.6907 1.0269 1.0269 1.1543 1.1543 0.8493 0.5814 0.5814 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20968.29736491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32652871 PAW double counting = 18955.16997397 -18810.71885935 entropy T*S EENTRO = 0.03862638 eigenvalues EBANDS = -2147.64136044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37731006 eV energy without entropy = -383.41593644 energy(sigma->0) = -383.39018552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8438639E-02 (-0.2372067E-03) number of electron 184.0000095 magnetization augmentation part 6.1487598 magnetization Broyden mixing: rms(total) = 0.78924E-02 rms(broyden)= 0.78892E-02 rms(prec ) = 0.10408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 4.2515 2.4754 2.0167 1.0501 1.0501 1.0999 1.0999 1.0309 0.8079 0.5857 0.5857 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20973.85593044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36121657 PAW double counting = 18951.62372031 -18807.17152829 entropy T*S EENTRO = 0.03861867 eigenvalues EBANDS = -2142.12699112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38574870 eV energy without entropy = -383.42436737 energy(sigma->0) = -383.39862159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8066878E-02 (-0.6359660E-04) number of electron 184.0000095 magnetization augmentation part 6.1484983 magnetization Broyden mixing: rms(total) = 0.67272E-02 rms(broyden)= 0.67225E-02 rms(prec ) = 0.84612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 5.4331 2.6236 2.4552 1.2737 1.2229 1.2229 1.0731 1.0731 0.8406 0.8406 0.5828 0.5828 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20977.41141212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37452264 PAW double counting = 18954.48172420 -18810.02974955 entropy T*S EENTRO = 0.03869201 eigenvalues EBANDS = -2138.59273834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39381558 eV energy without entropy = -383.43250758 energy(sigma->0) = -383.40671291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9305273E-02 (-0.6319580E-04) number of electron 184.0000095 magnetization augmentation part 6.1483100 magnetization Broyden mixing: rms(total) = 0.34467E-02 rms(broyden)= 0.34426E-02 rms(prec ) = 0.44454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5810 6.2495 2.9560 2.2613 2.0064 1.0374 1.0374 1.1485 1.1485 0.9329 0.9329 0.9219 0.5829 0.5829 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20981.00247571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38137899 PAW double counting = 18959.18038734 -18814.72750748 entropy T*S EENTRO = 0.03863688 eigenvalues EBANDS = -2135.01868646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40312085 eV energy without entropy = -383.44175773 energy(sigma->0) = -383.41599981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6655211E-02 (-0.5433815E-04) number of electron 184.0000095 magnetization augmentation part 6.1485118 magnetization Broyden mixing: rms(total) = 0.26659E-02 rms(broyden)= 0.26566E-02 rms(prec ) = 0.32377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5863 6.6384 3.0859 2.4146 1.7253 1.2701 1.2701 1.0861 1.0861 1.0120 1.0120 0.8464 0.8464 0.5827 0.5827 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20982.23590877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37263679 PAW double counting = 18961.18686130 -18816.73242132 entropy T*S EENTRO = 0.03862960 eigenvalues EBANDS = -2133.78471925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40977606 eV energy without entropy = -383.44840566 energy(sigma->0) = -383.42265260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2934458E-02 (-0.1267511E-04) number of electron 184.0000095 magnetization augmentation part 6.1483247 magnetization Broyden mixing: rms(total) = 0.17911E-02 rms(broyden)= 0.17881E-02 rms(prec ) = 0.21962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5993 7.0150 3.2472 2.3716 1.6518 1.6518 1.2342 1.1152 1.1152 0.9336 0.9336 0.9517 0.9334 0.9334 0.5827 0.5827 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20982.63440324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37094350 PAW double counting = 18963.09244276 -18818.63831671 entropy T*S EENTRO = 0.03861522 eigenvalues EBANDS = -2133.38713766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41271052 eV energy without entropy = -383.45132574 energy(sigma->0) = -383.42558226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1915805E-02 (-0.6107010E-05) number of electron 184.0000095 magnetization augmentation part 6.1483112 magnetization Broyden mixing: rms(total) = 0.10035E-02 rms(broyden)= 0.10031E-02 rms(prec ) = 0.13569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7072 7.7308 3.9901 2.4875 2.4875 1.3189 1.3189 1.0087 1.0087 1.1826 1.1332 1.1332 0.9330 0.9330 0.8547 0.5826 0.5826 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20982.88429807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36761779 PAW double counting = 18963.33530464 -18818.88092666 entropy T*S EENTRO = 0.03858667 eigenvalues EBANDS = -2133.13605629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41462633 eV energy without entropy = -383.45321300 energy(sigma->0) = -383.42748855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2262785E-02 (-0.1494923E-04) number of electron 184.0000095 magnetization augmentation part 6.1483100 magnetization Broyden mixing: rms(total) = 0.10414E-02 rms(broyden)= 0.10403E-02 rms(prec ) = 0.11874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6941 7.8889 4.2304 2.4711 2.4711 1.4622 1.4622 1.1455 1.1455 1.0567 1.0567 0.9570 0.9570 0.3362 0.5827 0.5827 0.9122 0.9122 0.8638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20983.09496980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36345072 PAW double counting = 18965.14765047 -18820.69309090 entropy T*S EENTRO = 0.03858985 eigenvalues EBANDS = -2132.92366504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41688911 eV energy without entropy = -383.45547896 energy(sigma->0) = -383.42975239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3394732E-03 (-0.9757662E-06) number of electron 184.0000095 magnetization augmentation part 6.1482442 magnetization Broyden mixing: rms(total) = 0.62219E-03 rms(broyden)= 0.62191E-03 rms(prec ) = 0.74228E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7320 8.2220 4.6617 2.5835 2.5835 1.3077 1.3077 1.4520 1.4520 0.3362 1.1258 1.1258 0.9439 0.9439 0.5826 0.5826 1.0519 0.8989 0.8729 0.8729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20983.12233305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36332852 PAW double counting = 18965.17649290 -18820.72216472 entropy T*S EENTRO = 0.03860180 eigenvalues EBANDS = -2132.89629962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41722858 eV energy without entropy = -383.45583039 energy(sigma->0) = -383.43009585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4346443E-03 (-0.2075626E-05) number of electron 184.0000095 magnetization augmentation part 6.1482040 magnetization Broyden mixing: rms(total) = 0.45702E-03 rms(broyden)= 0.45513E-03 rms(prec ) = 0.53345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7346 8.2722 5.0606 2.6186 2.6186 1.4944 1.4944 1.1621 1.1621 1.2667 1.2667 1.2571 0.9853 0.9853 0.3362 0.5827 0.5827 0.9388 0.9388 0.8349 0.8349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20983.13493584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36240904 PAW double counting = 18964.42145729 -18819.96710716 entropy T*S EENTRO = 0.03859200 eigenvalues EBANDS = -2132.88322416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41766323 eV energy without entropy = -383.45625523 energy(sigma->0) = -383.43052723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1530150E-03 (-0.3602750E-06) number of electron 184.0000095 magnetization augmentation part 6.1481920 magnetization Broyden mixing: rms(total) = 0.34946E-03 rms(broyden)= 0.34917E-03 rms(prec ) = 0.40616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7624 8.4278 5.4041 2.7808 2.7808 1.8506 1.6245 1.1629 1.1629 1.3151 1.3151 0.3362 0.9725 0.9725 0.5826 0.5826 1.0442 1.0442 1.0189 0.8929 0.8929 0.8457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20983.14621595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36239749 PAW double counting = 18964.37398909 -18819.91971782 entropy T*S EENTRO = 0.03858192 eigenvalues EBANDS = -2132.87199655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41781624 eV energy without entropy = -383.45639816 energy(sigma->0) = -383.43067688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1462519E-03 (-0.4529697E-06) number of electron 184.0000095 magnetization augmentation part 6.1481986 magnetization Broyden mixing: rms(total) = 0.17309E-03 rms(broyden)= 0.17278E-03 rms(prec ) = 0.20853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7922 8.5342 5.8225 3.2150 2.4023 2.4023 1.2711 1.2711 1.5322 1.2842 1.2842 0.3362 1.1647 1.1647 0.9868 0.9868 0.5826 0.5826 1.0075 1.0075 0.8593 0.8593 0.8707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20983.16183166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36224600 PAW double counting = 18963.98684560 -18819.53264335 entropy T*S EENTRO = 0.03858381 eigenvalues EBANDS = -2132.85630849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41796250 eV energy without entropy = -383.45654631 energy(sigma->0) = -383.43082377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6012054E-04 (-0.2740924E-06) number of electron 184.0000095 magnetization augmentation part 6.1482113 magnetization Broyden mixing: rms(total) = 0.15236E-03 rms(broyden)= 0.15224E-03 rms(prec ) = 0.17232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8123 8.6320 6.0683 3.4492 2.5050 2.5050 1.7834 1.7834 1.2101 1.2101 0.3362 1.1876 1.1876 1.1327 1.1327 0.9738 0.9738 0.5826 0.5826 0.9841 0.8909 0.8909 0.8402 0.8402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20983.17310191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36235384 PAW double counting = 18964.09301700 -18819.63880758 entropy T*S EENTRO = 0.03858682 eigenvalues EBANDS = -2132.84521638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41802262 eV energy without entropy = -383.45660944 energy(sigma->0) = -383.43088489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3598906E-04 (-0.1176811E-06) number of electron 184.0000095 magnetization augmentation part 6.1482203 magnetization Broyden mixing: rms(total) = 0.10274E-03 rms(broyden)= 0.10268E-03 rms(prec ) = 0.11588E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8208 8.6618 6.3140 3.8312 2.5038 2.5038 1.9027 1.9027 1.2455 1.2455 0.3362 1.1274 1.1274 1.1833 1.1833 0.9939 0.9939 0.5826 0.5826 1.0699 0.9215 0.9215 0.8717 0.8460 0.8460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20983.18220199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36233753 PAW double counting = 18964.01700373 -18819.56276732 entropy T*S EENTRO = 0.03858528 eigenvalues EBANDS = -2132.83616142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41805861 eV energy without entropy = -383.45664389 energy(sigma->0) = -383.43092037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1342790E-04 (-0.7569915E-07) number of electron 184.0000095 magnetization augmentation part 6.1482203 magnetization Broyden mixing: rms(total) = 0.80793E-04 rms(broyden)= 0.80712E-04 rms(prec ) = 0.91088E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7965 8.6605 6.3567 3.9535 2.4724 2.4724 1.9144 1.9144 1.2511 1.2511 0.3362 1.1238 1.1238 0.9981 0.9981 1.1792 1.1792 1.1824 0.5826 0.5826 0.9523 0.9523 0.8809 0.8809 0.8569 0.8569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20983.18886082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36242673 PAW double counting = 18963.99148949 -18819.53724126 entropy T*S EENTRO = 0.03858442 eigenvalues EBANDS = -2132.82961619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41807203 eV energy without entropy = -383.45665646 energy(sigma->0) = -383.43093351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7403431E-05 (-0.2627951E-07) number of electron 184.0000095 magnetization augmentation part 6.1482203 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.50343999 -Hartree energ DENC = -20983.19198722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36244393 PAW double counting = 18964.01928476 -18819.56503476 entropy T*S EENTRO = 0.03858456 eigenvalues EBANDS = -2132.82651630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41807944 eV energy without entropy = -383.45666400 energy(sigma->0) = -383.43094096 -------------------------------------------------------------------------------------------------------- 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 -57.5573 2 -57.3902 3 -57.9489 4 -57.6650 5 -57.5568 6 -58.0384 7 -93.0305 8 -93.4989 9 -92.9860 10 -92.7289 11 -92.7084 12 -93.1958 13 -93.5958 14 -93.1650 15 -92.7776 16 -92.8941 17 -79.3364 18 -79.6628 19 -80.4058 20 -80.2233 21 -79.5721 22 -79.8592 23 -80.5261 24 -80.3050 25 -71.9015 26 -72.1506 27 -72.1575 28 -71.9414 29 -72.4578 30 -72.2165 31 -41.6727 32 -41.5781 33 -43.3810 34 -41.1871 35 -41.1435 36 -41.2471 37 -41.7470 38 -41.7831 39 -41.7170 40 -44.7310 41 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0.550E-04 -.137E-04 0.351E+02 -.175E+01 -.292E+02 -.374E+02 0.371E+01 0.294E+02 0.232E+01 -.200E+01 -.176E+00 -.149E-04 0.201E-04 -.205E-05 0.176E+02 0.580E+02 -.253E+02 -.187E+02 -.608E+02 0.257E+02 0.111E+01 0.286E+01 -.367E+00 -.242E-05 0.124E-04 -.514E-05 -.293E+02 -.576E+02 -.560E+02 0.306E+02 0.645E+02 0.577E+02 -.134E+01 -.688E+01 -.171E+01 -.263E-05 0.272E-04 0.861E-05 -.764E+02 0.574E+02 -.455E+02 0.821E+02 -.615E+02 0.470E+02 -.568E+01 0.413E+01 -.152E+01 0.154E-04 0.858E-07 -.466E-05 -.708E+02 0.118E+02 0.649E+02 0.759E+02 -.102E+02 -.697E+02 -.514E+01 -.155E+01 0.476E+01 0.106E-03 0.740E-04 -.778E-04 -.356E+02 0.835E+02 -.330E+02 0.375E+02 -.889E+02 0.373E+02 -.195E+01 0.538E+01 -.432E+01 0.358E-04 -.633E-04 0.107E-03 ----------------------------------------------------------------------------------------------- 0.381E+02 -.577E+02 -.327E+02 0.497E-12 0.114E-12 0.412E-12 -.381E+02 0.577E+02 0.327E+02 -.995E-04 0.446E-03 -.650E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38847 10.54564 4.83751 -0.009131 0.002738 0.002384 7.94674 7.94190 4.10564 -0.009677 -0.004307 -0.000502 4.04107 9.12037 3.35697 -0.002624 -0.001101 -0.002962 19.42517 12.77458 7.35146 0.041755 -0.016859 -0.012865 16.54804 11.62544 7.39581 0.043385 -0.095924 0.085839 17.92021 15.51340 7.35030 0.006289 0.003554 -0.002995 8.00577 9.80563 4.21099 0.020473 -0.003897 0.009845 4.98740 10.71412 3.62302 0.012025 0.017735 -0.007645 10.74810 10.79018 5.35168 0.035227 -0.004312 0.012020 13.41349 9.49322 5.35278 -0.099550 0.082316 -0.090892 11.17937 8.44605 7.21957 -0.030490 0.044168 0.021193 18.24683 11.49822 6.63853 -0.034348 0.047390 0.103543 19.34747 14.50486 6.67811 0.033340 0.048138 0.020984 19.14460 8.44241 6.58066 -0.089942 -0.043363 -0.107473 17.19645 6.41579 5.52472 0.054839 -0.225245 -0.107194 17.04374 7.33214 8.45262 -0.292132 -0.078149 -0.498687 8.38356 10.46549 2.74323 -0.006121 -0.003203 -0.018727 9.20455 10.21213 5.27523 -0.058327 -0.004785 -0.011325 5.72133 11.23296 2.20855 -0.007163 -0.005728 0.012266 3.92674 11.93615 4.02806 0.003240 -0.005603 0.002939 18.15613 11.66282 4.99538 -0.025303 -0.018079 -0.008301 18.82608 9.99969 6.99741 0.044031 -0.017384 0.025011 19.21746 14.28886 5.02208 -0.002062 -0.008615 -0.018369 20.77682 15.33187 6.91326 -0.006783 0.024714 0.009447 11.78528 9.52946 5.97819 0.077684 -0.010951 -0.048604 10.30589 9.20350 8.50050 -0.013168 -0.013150 -0.004360 14.03962 11.10244 5.42022 -0.032916 0.030039 -0.063212 17.78298 7.39614 6.84688 0.060949 0.153670 0.352612 18.09780 7.70672 9.74648 0.294716 0.068575 0.227760 18.24559 5.15744 4.96159 -0.089547 0.099864 0.003912 6.03972 9.97321 5.71462 0.003663 0.005231 -0.004206 6.62389 11.56254 5.19990 -0.000448 -0.006258 -0.006039 7.61873 10.86987 2.28188 0.007881 -0.005395 0.002127 7.79203 7.48157 5.09285 -0.003652 -0.004399 0.005603 8.89818 7.56093 3.70447 0.001977 -0.002106 -0.001373 7.14330 7.60027 3.43502 0.002036 0.002004 0.001751 3.24568 9.24526 2.60620 0.000230 -0.000010 -0.000626 3.57477 8.76626 4.28986 -0.000940 0.000052 0.000486 4.71288 8.32423 3.00265 -0.000834 -0.007997 -0.001342 5.16603 11.69436 1.56061 -0.008143 0.004449 -0.002625 3.07520 11.68942 4.41892 -0.003737 -0.009692 0.005414 11.24082 11.18936 4.00448 -0.008982 0.000540 -0.005641 10.71582 11.96668 6.26793 -0.004176 0.005096 0.004212 14.14520 8.45980 6.14826 0.023030 -0.016103 0.011394 13.48687 9.14416 3.90231 -0.025244 -0.059540 0.003786 10.23678 7.46464 6.61409 -0.020875 -0.031398 0.001058 12.36487 7.76268 7.80634 0.012326 -0.011440 0.005939 9.35733 9.53359 8.33460 0.020849 -0.006381 0.003125 10.78644 9.81233 9.15938 -0.007766 0.000918 -0.005089 14.76435 11.38716 4.76110 -0.055584 -0.048749 -0.012491 14.20953 11.54091 6.32309 -0.121405 0.013685 -0.060505 19.29500 12.80146 8.44668 0.016737 0.006146 0.006557 20.44532 12.39819 7.16494 0.065151 0.027281 0.006382 18.53198 12.50465 4.66265 -0.001330 0.024227 -0.010322 16.53944 11.42568 8.47849 0.074164 0.065046 -0.016717 15.91439 10.86519 6.91734 0.045515 -0.003442 0.066413 16.09764 12.61340 7.21425 0.004490 0.004290 0.029484 17.89714 16.52187 6.90891 0.002913 -0.002038 0.001613 17.98152 15.62399 8.44443 0.003866 0.001984 -0.001936 16.95820 15.03075 7.12242 -0.007868 -0.002412 -0.000665 19.45911 15.03602 4.45235 0.002025 0.003550 -0.007266 20.78657 16.03260 7.58349 0.001067 -0.015018 -0.019988 19.48851 8.34150 5.12804 0.012140 0.007443 0.021321 20.31802 8.03600 7.40126 0.036871 -0.009830 0.039738 15.94372 5.77483 6.01691 -0.007862 0.008647 0.010522 16.95144 7.27030 4.33212 -0.008333 0.033441 -0.033157 15.92449 8.32067 8.54520 0.058885 -0.039425 0.026194 16.52667 5.94206 8.62460 0.024408 0.021646 0.027549 18.29518 8.67725 9.97693 -0.026067 0.017033 0.013561 18.90864 7.12598 9.94990 -0.025394 -0.009281 0.004705 18.98452 5.38167 4.29904 -0.004746 -0.009793 0.008695 18.53167 4.40317 5.58118 0.004495 -0.014248 -0.003281 ----------------------------------------------------------------------------------- total drift: -0.030956 -0.004693 0.013688 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4180794368 eV energy without entropy= -383.4566639974 energy(sigma->0) = -383.43094096 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.181 5 0.673 1.509 0.017 2.199 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.317 1.947 9 0.678 0.962 0.267 1.906 10 0.679 0.985 0.238 1.902 11 0.679 0.982 0.236 1.897 12 0.666 0.965 0.339 1.969 13 0.672 0.960 0.318 1.950 14 0.674 0.966 0.275 1.914 15 0.679 0.982 0.237 1.898 16 0.680 0.980 0.236 1.896 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 2.949 0.010 4.203 22 1.234 2.979 0.005 4.218 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.196 0.006 3.175 26 0.963 2.234 0.014 3.212 27 0.967 2.233 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.963 2.241 0.014 3.218 30 0.963 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 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 0.166 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 0.155 55 0.161 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 0.152 64 0.153 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 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.79 3.04 91.93 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 670.866 User time (sec): 598.168 System time (sec): 72.698 Elapsed time (sec): 672.182 Maximum memory used (kb): 1292340. Average memory used (kb): N/A Minor page faults: 374835 Major page faults: 0 Voluntary context switches: 12961