vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:37:30 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.73 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.369 0.470- 14 1.74 16 1.76 15 1.76 29 0.611 0.384 0.663- 70 1.01 69 1.01 16 1.73 30 0.616 0.257 0.343- 71 1.02 72 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.382 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.188- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.570 0.576- 5 1.10 56 0.537 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.49 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.414 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.432 0.678- 29 1.01 70 0.638 0.355 0.676- 29 1.01 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205099810 0.528756800 0.309819780 0.257041080 0.398545280 0.261085530 0.126836140 0.457477410 0.211115090 0.655128310 0.637141040 0.502785310 0.558566160 0.579401420 0.504268270 0.605157110 0.774257730 0.502745680 0.259027320 0.491720430 0.268072740 0.158372290 0.537200180 0.228877390 0.350524700 0.540940030 0.344143770 0.439653930 0.476417610 0.344762260 0.364902110 0.423852980 0.468558840 0.615626800 0.573310220 0.455008360 0.652716800 0.723801360 0.457972610 0.645965370 0.420674090 0.451272180 0.581076460 0.319215670 0.380774890 0.575859570 0.365032710 0.575607760 0.271610650 0.524736610 0.170190730 0.299013130 0.511961040 0.338928820 0.182834860 0.562926840 0.134517530 0.123056550 0.598356800 0.255898840 0.613196620 0.581604260 0.345381560 0.635396940 0.498555380 0.479236380 0.648415960 0.712993120 0.347489730 0.700317650 0.765216800 0.473529770 0.385264220 0.478050270 0.385792550 0.335696810 0.461553060 0.553956750 0.461629390 0.556107980 0.350900250 0.600654250 0.368507200 0.469566170 0.611303180 0.383987980 0.662759130 0.615967100 0.256529570 0.343416720 0.193484070 0.500131260 0.368285670 0.212960580 0.579600670 0.333940920 0.246128600 0.544942720 0.139423710 0.251882190 0.375490210 0.326879970 0.288765610 0.379507850 0.234318460 0.230276140 0.381500490 0.216344430 0.100340880 0.463711730 0.161033920 0.111285720 0.439749920 0.273287770 0.149248090 0.417674740 0.187501440 0.164351700 0.586149400 0.091383160 0.094666310 0.585945690 0.281928140 0.366909950 0.560971340 0.254252400 0.349363570 0.599817290 0.405203440 0.463662790 0.423974780 0.397359530 0.441763450 0.459033990 0.247960420 0.333442970 0.374700300 0.428234850 0.404367940 0.389550450 0.507787640 0.304094860 0.478043130 0.542896590 0.351674120 0.492056950 0.597899570 0.484551090 0.571056200 0.304974190 0.467380140 0.578349790 0.410784710 0.651001350 0.638647670 0.575881930 0.689203950 0.618437860 0.490315550 0.625604170 0.623869100 0.323470630 0.558632510 0.569552700 0.576416990 0.536583560 0.542370470 0.472419630 0.544082130 0.629328090 0.493211720 0.604404480 0.824659740 0.473296250 0.607198660 0.779799590 0.575682580 0.573085950 0.750105450 0.487548720 0.656483220 0.750371790 0.309527940 0.700689220 0.800178740 0.518215770 0.657454920 0.415610600 0.354604200 0.685141890 0.400304540 0.506198780 0.539297630 0.287391890 0.413795880 0.572892080 0.362155950 0.301372170 0.538696190 0.414437770 0.582278580 0.558787400 0.295650660 0.587682770 0.617639390 0.432460320 0.677784050 0.638101670 0.354875790 0.676034350 0.640638280 0.267618780 0.299231820 0.625547160 0.218684680 0.384721510 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) 0.20509981 0.52875680 0.30981978 0.25704108 0.39854528 0.26108553 0.12683614 0.45747741 0.21111509 0.65512831 0.63714104 0.50278531 0.55856616 0.57940142 0.50426827 0.60515711 0.77425773 0.50274568 0.25902732 0.49172043 0.26807274 0.15837229 0.53720018 0.22887739 0.35052470 0.54094003 0.34414377 0.43965393 0.47641761 0.34476226 0.36490211 0.42385298 0.46855884 0.61562680 0.57331022 0.45500836 0.65271680 0.72380136 0.45797261 0.64596537 0.42067409 0.45127218 0.58107646 0.31921567 0.38077489 0.57585957 0.36503271 0.57560776 0.27161065 0.52473661 0.17019073 0.29901313 0.51196104 0.33892882 0.18283486 0.56292684 0.13451753 0.12305655 0.59835680 0.25589884 0.61319662 0.58160426 0.34538156 0.63539694 0.49855538 0.47923638 0.64841596 0.71299312 0.34748973 0.70031765 0.76521680 0.47352977 0.38526422 0.47805027 0.38579255 0.33569681 0.46155306 0.55395675 0.46162939 0.55610798 0.35090025 0.60065425 0.36850720 0.46956617 0.61130318 0.38398798 0.66275913 0.61596710 0.25652957 0.34341672 0.19348407 0.50013126 0.36828567 0.21296058 0.57960067 0.33394092 0.24612860 0.54494272 0.13942371 0.25188219 0.37549021 0.32687997 0.28876561 0.37950785 0.23431846 0.23027614 0.38150049 0.21634443 0.10034088 0.46371173 0.16103392 0.11128572 0.43974992 0.27328777 0.14924809 0.41767474 0.18750144 0.16435170 0.58614940 0.09138316 0.09466631 0.58594569 0.28192814 0.36690995 0.56097134 0.25425240 0.34936357 0.59981729 0.40520344 0.46366279 0.42397478 0.39735953 0.44176345 0.45903399 0.24796042 0.33344297 0.37470030 0.42823485 0.40436794 0.38955045 0.50778764 0.30409486 0.47804313 0.54289659 0.35167412 0.49205695 0.59789957 0.48455109 0.57105620 0.30497419 0.46738014 0.57834979 0.41078471 0.65100135 0.63864767 0.57588193 0.68920395 0.61843786 0.49031555 0.62560417 0.62386910 0.32347063 0.55863251 0.56955270 0.57641699 0.53658356 0.54237047 0.47241963 0.54408213 0.62932809 0.49321172 0.60440448 0.82465974 0.47329625 0.60719866 0.77979959 0.57568258 0.57308595 0.75010545 0.48754872 0.65648322 0.75037179 0.30952794 0.70068922 0.80017874 0.51821577 0.65745492 0.41561060 0.35460420 0.68514189 0.40030454 0.50619878 0.53929763 0.28739189 0.41379588 0.57289208 0.36215595 0.30137217 0.53869619 0.41443777 0.58227858 0.55878740 0.29565066 0.58768277 0.61763939 0.43246032 0.67778405 0.63810167 0.35487579 0.67603435 0.64063828 0.26761878 0.29923182 0.62554716 0.21868468 0.38472151 position of ions in cartesian coordinates (Angst): 6.15299430 10.57513600 4.64729670 7.71123240 7.97090560 3.91628295 3.80508420 9.14954820 3.16672635 19.65384930 12.74282080 7.54177965 16.75698480 11.58802840 7.56402405 18.15471330 15.48515460 7.54118520 7.77081960 9.83440860 4.02109110 4.75116870 10.74400360 3.43316085 10.51574100 10.81880060 5.16215655 13.18961790 9.52835220 5.17143390 10.94706330 8.47705960 7.02838260 18.46880400 11.46620440 6.82512540 19.58150400 14.47602720 6.86958915 19.37896110 8.41348180 6.76908270 17.43229380 6.38431340 5.71162335 17.27578710 7.30065420 8.63411640 8.14831950 10.49473220 2.55286095 8.97039390 10.23922080 5.08393230 5.48504580 11.25853680 2.01776295 3.69169650 11.96713600 3.83848260 18.39589860 11.63208520 5.18072340 19.06190820 9.97110760 7.18854570 19.45247880 14.25986240 5.21234595 21.00952950 15.30433600 7.10294655 11.55792660 9.56100540 5.78688825 10.07090430 9.23106120 8.30935125 13.84888170 11.12215960 5.26350375 18.01962750 7.37014400 7.04349255 18.33909540 7.67975960 9.94138695 18.47901300 5.13059140 5.15125080 5.80452210 10.00262520 5.52428505 6.38881740 11.59201340 5.00911380 7.38385800 10.89885440 2.09135565 7.55646570 7.50980420 4.90319955 8.66296830 7.59015700 3.51477690 6.90828420 7.63000980 3.24516645 3.01022640 9.27423460 2.41550880 3.33857160 8.79499840 4.09931655 4.47744270 8.35349480 2.81252160 4.93055100 11.72298800 1.37074740 2.83998930 11.71891380 4.22892210 11.00729850 11.21942680 3.81378600 10.48090710 11.99634580 6.07805160 13.90988370 8.47949560 5.96039295 13.25290350 9.18067980 3.71940630 10.00328910 7.49400600 6.42352275 12.13103820 7.79100900 7.61681460 9.12284580 9.56086260 8.14344885 10.55022360 9.84113900 8.96849355 14.53653270 11.42112400 4.57461285 14.02140420 11.56699580 6.16177065 19.53004050 12.77295340 8.63822895 20.67611850 12.36875720 7.35473325 18.76812510 12.47738200 4.85205945 16.75897530 11.39105400 8.64625485 16.09750680 10.84740940 7.08629445 16.32246390 12.58656180 7.39817580 18.13213440 16.49319480 7.09944375 18.21595980 15.59599180 8.63523870 17.19257850 15.00210900 7.31323080 19.69449660 15.00743580 4.64291910 21.02067660 16.00357480 7.77323655 19.72364760 8.31221200 5.31906300 20.55425670 8.00609080 7.59298170 16.17892890 5.74783780 6.20693820 17.18676240 7.24311900 4.52058255 16.16088570 8.28875540 8.73417870 16.76362200 5.91301320 8.81524155 18.52918170 8.64920640 10.16676075 19.14305010 7.09751580 10.14051525 19.21914840 5.35237560 4.48847730 18.76641480 4.37369360 5.77082265 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2389 Maximum index for augmentation-charges 1427 (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) : 0.1448080E+04 (-0.4419311E+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 = 13991.74631122 -Hartree energ DENC = -19510.15412248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77679924 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00793515 eigenvalues EBANDS = -1103.14719937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.07967594 eV energy without entropy = 1448.07174079 energy(sigma->0) = 1448.07703089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223624E+04 (-0.1146970E+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 = 13991.74631122 -Hartree energ DENC = -19510.15412248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77679924 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05687939 eigenvalues EBANDS = -2326.82025078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.45556877 eV energy without entropy = 224.39868938 energy(sigma->0) = 224.43660897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873289E+03 (-0.5841985E+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 = 13991.74631122 -Hartree energ DENC = -19510.15412248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77679924 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03496297 eigenvalues EBANDS = -2914.12720157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.87329843 eV energy without entropy = -362.90826141 energy(sigma->0) = -362.88495276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7059828E+02 (-0.7036074E+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 = 13991.74631122 -Hartree energ DENC = -19510.15412248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77679924 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03931958 eigenvalues EBANDS = -2984.72983372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47157398 eV energy without entropy = -433.51089356 energy(sigma->0) = -433.48468050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583810E+01 (-0.1581216E+01) number of electron 184.0000033 magnetization augmentation part 8.2868786 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44210E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -19510.15412248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77679924 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03947400 eigenvalues EBANDS = -2986.31379767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05538351 eV energy without entropy = -435.09485751 energy(sigma->0) = -435.06854151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596849E+02 (-0.1480400E+02) number of electron 184.0000030 magnetization augmentation part 6.3927200 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -19938.88581392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08907489 PAW double counting = 10120.90892088 -9975.41748629 entropy T*S EENTRO = 0.05209843 eigenvalues EBANDS = -2531.82170507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08689427 eV energy without entropy = -389.13899270 energy(sigma->0) = -389.10426041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3465526E+01 (-0.1350123E+01) number of electron 184.0000030 magnetization augmentation part 6.1010899 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20081.67363575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.29676113 PAW double counting = 15012.62731827 -14867.85679782 entropy T*S EENTRO = 0.03315736 eigenvalues EBANDS = -2393.03618803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62136804 eV energy without entropy = -385.65452540 energy(sigma->0) = -385.63242049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1480043E+01 (-0.2064891E+00) number of electron 184.0000031 magnetization augmentation part 6.1953797 magnetization Broyden mixing: rms(total) = 0.43123E+00 rms(broyden)= 0.43116E+00 rms(prec ) = 0.45048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.2638 1.0724 1.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20154.90884991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29100595 PAW double counting = 17230.69293998 -17086.13344905 entropy T*S EENTRO = 0.04968395 eigenvalues EBANDS = -2322.12067270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14132497 eV energy without entropy = -384.19100892 energy(sigma->0) = -384.15788629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5552362E+00 (-0.9681336E-01) number of electron 184.0000029 magnetization augmentation part 6.1691872 magnetization Broyden mixing: rms(total) = 0.11622E+00 rms(broyden)= 0.11607E+00 rms(prec ) = 0.13559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 2.3156 1.0352 1.0352 0.8880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20237.29361898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45491139 PAW double counting = 18903.36253198 -18759.10631882 entropy T*S EENTRO = 0.04027401 eigenvalues EBANDS = -2243.03188519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58608879 eV energy without entropy = -383.62636280 energy(sigma->0) = -383.59951346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6238039E-01 (-0.1858882E-01) number of electron 184.0000030 magnetization augmentation part 6.1577375 magnetization Broyden mixing: rms(total) = 0.10411E+00 rms(broyden)= 0.10399E+00 rms(prec ) = 0.12209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 2.2740 1.2260 0.9304 0.9304 0.5896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20255.78810986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98564642 PAW double counting = 18995.32281146 -18851.04476911 entropy T*S EENTRO = 0.04729710 eigenvalues EBANDS = -2225.03460123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52370841 eV energy without entropy = -383.57100551 energy(sigma->0) = -383.53947411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1901433E-01 (-0.6528058E-02) number of electron 184.0000030 magnetization augmentation part 6.1578181 magnetization Broyden mixing: rms(total) = 0.91343E-01 rms(broyden)= 0.91084E-01 rms(prec ) = 0.10805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 2.2364 1.3925 1.0604 1.0604 0.8493 0.3098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20263.97477899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09681431 PAW double counting = 18977.83285813 -18833.51661478 entropy T*S EENTRO = 0.05586753 eigenvalues EBANDS = -2216.98685710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50469407 eV energy without entropy = -383.56056161 energy(sigma->0) = -383.52331658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2435037E-01 (-0.9366734E-02) number of electron 184.0000031 magnetization augmentation part 6.1576375 magnetization Broyden mixing: rms(total) = 0.82664E-01 rms(broyden)= 0.82486E-01 rms(prec ) = 0.96517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1066 2.1458 1.7546 1.0592 1.0592 0.6935 0.6935 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20277.13868212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33714658 PAW double counting = 18976.57259176 -18832.21103348 entropy T*S EENTRO = 0.05332296 eigenvalues EBANDS = -2204.08170622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48034370 eV energy without entropy = -383.53366667 energy(sigma->0) = -383.49811803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.7699704E-02 (-0.9127430E-02) number of electron 184.0000029 magnetization augmentation part 6.1536317 magnetization Broyden mixing: rms(total) = 0.71159E-01 rms(broyden)= 0.70881E-01 rms(prec ) = 0.84342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1845 2.3954 2.3954 1.1222 1.1222 0.9277 0.6053 0.6053 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20285.53803383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49531025 PAW double counting = 18972.37055932 -18827.99174206 entropy T*S EENTRO = 0.05278867 eigenvalues EBANDS = -2195.84954317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47264400 eV energy without entropy = -383.52543267 energy(sigma->0) = -383.49024022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1859976E-01 (-0.7466495E-02) number of electron 184.0000030 magnetization augmentation part 6.1522088 magnetization Broyden mixing: rms(total) = 0.37200E-01 rms(broyden)= 0.36926E-01 rms(prec ) = 0.47220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 2.6306 2.6306 1.0886 1.0886 0.9472 0.9472 0.5511 0.5511 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20306.20950272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83306664 PAW double counting = 18959.41716989 -18814.98581369 entropy T*S EENTRO = 0.04923631 eigenvalues EBANDS = -2175.54621749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45404424 eV energy without entropy = -383.50328056 energy(sigma->0) = -383.47045635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3010646E-03 (-0.1926654E-02) number of electron 184.0000030 magnetization augmentation part 6.1506325 magnetization Broyden mixing: rms(total) = 0.16931E-01 rms(broyden)= 0.16849E-01 rms(prec ) = 0.25118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2213 3.1399 2.5290 1.1228 1.1228 0.9820 0.9568 0.9568 0.5531 0.5531 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20317.31510823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99302303 PAW double counting = 18946.65122922 -18802.20507861 entropy T*S EENTRO = 0.04965348 eigenvalues EBANDS = -2164.61547890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45374318 eV energy without entropy = -383.50339666 energy(sigma->0) = -383.47029434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6872139E-02 (-0.5034046E-03) number of electron 184.0000030 magnetization augmentation part 6.1496773 magnetization Broyden mixing: rms(total) = 0.15891E-01 rms(broyden)= 0.15874E-01 rms(prec ) = 0.21569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 3.5121 2.5227 1.2854 1.2854 1.1102 0.9710 0.9710 0.8060 0.5486 0.5486 0.2961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20326.62350937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08338873 PAW double counting = 18927.04939719 -18782.59134913 entropy T*S EENTRO = 0.04926903 eigenvalues EBANDS = -2155.41582857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46061532 eV energy without entropy = -383.50988434 energy(sigma->0) = -383.47703833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1244529E-01 (-0.4533368E-03) number of electron 184.0000030 magnetization augmentation part 6.1495056 magnetization Broyden mixing: rms(total) = 0.23819E-01 rms(broyden)= 0.23757E-01 rms(prec ) = 0.27218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 3.9265 2.4973 2.0670 1.1277 1.1277 0.9644 0.9644 0.9322 0.5566 0.5566 0.2960 0.4619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20335.86563808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14907050 PAW double counting = 18909.44904432 -18764.98709703 entropy T*S EENTRO = 0.04990176 eigenvalues EBANDS = -2146.25635889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47306060 eV energy without entropy = -383.52296236 energy(sigma->0) = -383.48969452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6334346E-02 (-0.2001835E-03) number of electron 184.0000030 magnetization augmentation part 6.1490303 magnetization Broyden mixing: rms(total) = 0.12767E-01 rms(broyden)= 0.12750E-01 rms(prec ) = 0.15174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 4.6164 2.4861 2.2337 1.2404 1.0740 1.0740 0.9536 0.9536 0.7791 0.5529 0.5529 0.2961 0.4684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20340.63539505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18090503 PAW double counting = 18905.87107982 -18761.40937631 entropy T*S EENTRO = 0.05006922 eigenvalues EBANDS = -2141.52469448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47939495 eV energy without entropy = -383.52946418 energy(sigma->0) = -383.49608469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6597823E-02 (-0.1111721E-03) number of electron 184.0000030 magnetization augmentation part 6.1489851 magnetization Broyden mixing: rms(total) = 0.56507E-02 rms(broyden)= 0.55893E-02 rms(prec ) = 0.71732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 5.2236 2.5480 2.5480 1.2127 1.2127 1.0528 1.0528 0.9177 0.8915 0.8915 0.5531 0.5531 0.2961 0.4572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20343.86071953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19058343 PAW double counting = 18904.77459646 -18760.31079734 entropy T*S EENTRO = 0.04951011 eigenvalues EBANDS = -2138.31718272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48599277 eV energy without entropy = -383.53550289 energy(sigma->0) = -383.50249614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7952155E-02 (-0.4933805E-04) number of electron 184.0000030 magnetization augmentation part 6.1485479 magnetization Broyden mixing: rms(total) = 0.48368E-02 rms(broyden)= 0.48317E-02 rms(prec ) = 0.57788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 5.8265 2.8527 2.4539 1.4040 1.4040 1.0825 1.0312 1.0312 0.9168 0.9168 0.5529 0.5529 0.6454 0.2961 0.4575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20346.19102836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19485530 PAW double counting = 18910.89243725 -18766.42921958 entropy T*S EENTRO = 0.04953729 eigenvalues EBANDS = -2135.99854364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49394493 eV energy without entropy = -383.54348222 energy(sigma->0) = -383.51045736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5447901E-02 (-0.2707519E-04) number of electron 184.0000030 magnetization augmentation part 6.1487120 magnetization Broyden mixing: rms(total) = 0.38110E-02 rms(broyden)= 0.37991E-02 rms(prec ) = 0.46233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4958 6.6788 3.1739 2.3720 2.1126 1.1135 1.1135 0.9269 0.9269 0.9020 0.9020 0.9285 0.9285 0.5527 0.5527 0.2961 0.4530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20347.40887906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18862896 PAW double counting = 18913.60898648 -18769.14449804 entropy T*S EENTRO = 0.04966319 eigenvalues EBANDS = -2134.78131118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49939283 eV energy without entropy = -383.54905602 energy(sigma->0) = -383.51594723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4372521E-02 (-0.2522314E-04) number of electron 184.0000030 magnetization augmentation part 6.1486962 magnetization Broyden mixing: rms(total) = 0.18237E-02 rms(broyden)= 0.18164E-02 rms(prec ) = 0.22525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4932 6.9997 3.2259 2.3069 2.0577 1.1894 1.1894 1.0682 1.0682 0.9181 0.9181 0.8966 0.8966 0.7940 0.5527 0.5527 0.2961 0.4533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.17327787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18266612 PAW double counting = 18916.26528253 -18771.79987233 entropy T*S EENTRO = 0.04963079 eigenvalues EBANDS = -2134.01621140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50376535 eV energy without entropy = -383.55339614 energy(sigma->0) = -383.52030895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1496450E-02 (-0.7240963E-05) number of electron 184.0000030 magnetization augmentation part 6.1485673 magnetization Broyden mixing: rms(total) = 0.15138E-02 rms(broyden)= 0.15086E-02 rms(prec ) = 0.18483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 7.4541 3.6281 2.3137 2.3137 1.3903 1.3903 0.9077 0.9077 0.9462 0.9462 1.0177 1.0177 0.8546 0.8546 0.5527 0.5527 0.2961 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.35307947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18087105 PAW double counting = 18915.52238491 -18771.05690386 entropy T*S EENTRO = 0.04960715 eigenvalues EBANDS = -2133.83615840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50526180 eV energy without entropy = -383.55486895 energy(sigma->0) = -383.52179752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2184280E-02 (-0.1010303E-04) number of electron 184.0000030 magnetization augmentation part 6.1485470 magnetization Broyden mixing: rms(total) = 0.19011E-02 rms(broyden)= 0.18990E-02 rms(prec ) = 0.21558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5910 7.9298 4.1102 2.5053 2.5053 1.5558 0.9804 0.9804 1.1882 1.1882 0.9595 0.9595 0.9864 0.9864 0.5527 0.5527 0.7694 0.7694 0.2961 0.4533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.52291843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17629988 PAW double counting = 18916.36870490 -18771.90330344 entropy T*S EENTRO = 0.04955264 eigenvalues EBANDS = -2133.66379843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50744608 eV energy without entropy = -383.55699872 energy(sigma->0) = -383.52396363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8860788E-03 (-0.4203820E-05) number of electron 184.0000030 magnetization augmentation part 6.1486007 magnetization Broyden mixing: rms(total) = 0.61188E-03 rms(broyden)= 0.60315E-03 rms(prec ) = 0.73646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6282 8.1171 4.7345 2.5628 2.5628 1.5714 1.5714 0.9739 0.9739 0.9716 0.9716 1.0907 1.0907 1.0901 0.5527 0.5527 0.8122 0.8122 0.8026 0.2961 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.60793904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17504915 PAW double counting = 18916.49385160 -18772.02842324 entropy T*S EENTRO = 0.04958446 eigenvalues EBANDS = -2133.57847191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50833216 eV energy without entropy = -383.55791662 energy(sigma->0) = -383.52486031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4601031E-03 (-0.1669518E-05) number of electron 184.0000030 magnetization augmentation part 6.1485692 magnetization Broyden mixing: rms(total) = 0.79475E-03 rms(broyden)= 0.79308E-03 rms(prec ) = 0.88078E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6431 8.3132 5.0603 2.6476 2.6476 1.7702 1.7702 0.9767 0.9767 1.1817 1.1817 0.9471 0.9471 0.5527 0.5527 0.2961 0.9539 0.8425 0.8425 0.7955 0.7955 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.62554501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17429124 PAW double counting = 18916.54486119 -18772.07965177 entropy T*S EENTRO = 0.04958505 eigenvalues EBANDS = -2133.56034978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50879226 eV energy without entropy = -383.55837732 energy(sigma->0) = -383.52532061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2320940E-03 (-0.8069564E-06) number of electron 184.0000030 magnetization augmentation part 6.1485488 magnetization Broyden mixing: rms(total) = 0.24149E-03 rms(broyden)= 0.23974E-03 rms(prec ) = 0.29931E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6429 8.3228 5.3338 2.6629 2.6629 2.0198 1.6988 0.9898 0.9898 1.1296 1.1296 0.9635 0.9635 1.0059 1.0059 0.5527 0.5527 1.0009 0.8043 0.8043 0.8010 0.2961 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.65381330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17444940 PAW double counting = 18915.87854932 -18771.41341972 entropy T*S EENTRO = 0.04958948 eigenvalues EBANDS = -2133.53239634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50902436 eV energy without entropy = -383.55861384 energy(sigma->0) = -383.52555418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9551415E-04 (-0.3274696E-06) number of electron 184.0000030 magnetization augmentation part 6.1485443 magnetization Broyden mixing: rms(total) = 0.19853E-03 rms(broyden)= 0.19780E-03 rms(prec ) = 0.24445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6786 8.4696 5.5762 3.0722 2.5829 2.0001 2.0001 1.3259 1.3259 0.9782 0.9782 0.2961 0.5527 0.5527 0.9390 0.9390 1.0648 1.0648 1.0172 1.0172 0.7830 0.7830 0.8363 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.66372389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17444559 PAW double counting = 18915.78429890 -18771.31919470 entropy T*S EENTRO = 0.04958977 eigenvalues EBANDS = -2133.52255236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50911987 eV energy without entropy = -383.55870965 energy(sigma->0) = -383.52564980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.8789603E-04 (-0.2915775E-06) number of electron 184.0000030 magnetization augmentation part 6.1485465 magnetization Broyden mixing: rms(total) = 0.27689E-03 rms(broyden)= 0.27661E-03 rms(prec ) = 0.30705E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7056 8.5591 6.0196 3.4885 2.5101 2.5101 1.7190 1.7190 0.9851 0.9851 0.2961 0.5527 0.5527 1.0898 1.0898 1.1110 1.1110 0.9448 0.9448 1.0286 0.8137 0.8137 0.8184 0.8184 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.67957177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17443842 PAW double counting = 18915.59476207 -18771.12957989 entropy T*S EENTRO = 0.04958816 eigenvalues EBANDS = -2133.50686157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50920777 eV energy without entropy = -383.55879593 energy(sigma->0) = -383.52573716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3693991E-04 (-0.1665715E-06) number of electron 184.0000030 magnetization augmentation part 6.1485521 magnetization Broyden mixing: rms(total) = 0.19814E-03 rms(broyden)= 0.19743E-03 rms(prec ) = 0.22015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7152 8.5909 6.1152 3.5797 2.5622 2.5622 1.7005 1.7005 1.5013 1.5013 0.9877 0.9877 0.2961 0.5527 0.5527 0.9450 0.9450 1.1545 1.0539 1.0539 0.8830 0.8830 0.7930 0.7618 0.7618 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.69055837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17453868 PAW double counting = 18915.58624578 -18771.12108457 entropy T*S EENTRO = 0.04959573 eigenvalues EBANDS = -2133.49599878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50924471 eV energy without entropy = -383.55884044 energy(sigma->0) = -383.52577662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2236556E-04 (-0.1056658E-06) number of electron 184.0000030 magnetization augmentation part 6.1485500 magnetization Broyden mixing: rms(total) = 0.11054E-03 rms(broyden)= 0.11024E-03 rms(prec ) = 0.12543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7450 8.7411 6.5358 4.0739 2.6311 2.4043 2.4043 1.6597 1.3610 1.3610 0.9843 0.9843 0.2961 0.5527 0.5527 1.1542 1.1542 0.9534 0.9534 0.9226 0.9226 0.9649 0.9649 0.8222 0.7811 0.7811 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.69650073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17455659 PAW double counting = 18915.72964856 -18771.26448548 entropy T*S EENTRO = 0.04959162 eigenvalues EBANDS = -2133.49009444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50926707 eV energy without entropy = -383.55885869 energy(sigma->0) = -383.52579761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1083140E-04 (-0.5682993E-07) number of electron 184.0000030 magnetization augmentation part 6.1485488 magnetization Broyden mixing: rms(total) = 0.69506E-04 rms(broyden)= 0.69166E-04 rms(prec ) = 0.75212E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7255 8.8290 6.5999 4.2529 2.6277 2.5904 2.1755 1.2797 1.2797 1.4636 1.2862 1.2862 0.9890 0.9890 0.2961 0.5527 0.5527 0.9414 0.9414 0.9875 0.9875 1.0426 1.0076 0.7725 0.7725 0.8155 0.8155 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.69884245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17448060 PAW double counting = 18915.72345156 -18771.25826547 entropy T*S EENTRO = 0.04958948 eigenvalues EBANDS = -2133.48770844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50927791 eV energy without entropy = -383.55886738 energy(sigma->0) = -383.52580773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3059477E-05 (-0.2106502E-07) number of electron 184.0000030 magnetization augmentation part 6.1485488 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.74631122 -Hartree energ DENC = -20348.70106337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17449605 PAW double counting = 18915.71757772 -18771.25239055 entropy T*S EENTRO = 0.04959063 eigenvalues EBANDS = -2133.48550826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50928096 eV energy without entropy = -383.55887160 energy(sigma->0) = -383.52581118 -------------------------------------------------------------------------------------------------------- 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 -57.5856 2 -57.4230 3 -57.9671 4 -57.6511 5 -57.5691 6 -58.0272 7 -93.0671 8 -93.5225 9 -93.0612 10 -92.7936 11 -92.7764 12 -93.1767 13 -93.5791 14 -93.1337 15 -92.8324 16 -92.8069 17 -79.3697 18 -79.7156 19 -80.4297 20 -80.2470 21 -79.5062 22 -79.8040 23 -80.5018 24 -80.2999 25 -71.9831 26 -72.2297 27 -72.2546 28 -71.9425 29 -72.1608 30 -72.3354 31 -41.7016 32 -41.6077 33 -43.4159 34 -41.2199 35 -41.1738 36 -41.2811 37 -41.7656 38 -41.7990 39 -41.7346 40 -44.7504 41 -44.6869 42 -39.7611 43 -39.7360 44 -39.6978 45 -39.7668 46 -39.7212 47 -39.8067 48 -42.9240 49 -42.9359 50 -42.9141 51 -42.9726 52 -41.7670 53 -41.6820 54 -43.5441 55 -41.3801 56 -41.3163 57 -41.4561 58 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-5.8977 2.00001 89 -5.3996 2.05844 90 -5.3882 2.04780 91 -5.3522 1.98437 92 -5.3276 1.90939 93 -0.8344 -0.00000 94 -0.7651 -0.00000 95 -0.3728 -0.00000 96 -0.3373 -0.00000 97 -0.2047 -0.00000 98 -0.1088 -0.00000 99 -0.0572 -0.00000 100 -0.0369 -0.00000 101 0.1437 0.00000 102 0.2414 0.00000 103 0.2852 0.00000 104 0.3367 0.00000 105 0.3759 0.00000 106 0.4064 0.00000 107 0.5131 0.00000 108 0.5230 0.00000 109 0.5457 0.00000 110 0.6044 0.00000 111 0.6374 0.00000 112 0.6608 0.00000 113 0.6743 0.00000 114 0.7007 0.00000 115 0.7513 0.00000 116 0.7659 0.00000 117 0.8007 0.00000 118 0.8177 0.00000 119 0.8319 0.00000 120 0.8464 0.00000 121 0.9060 0.00000 122 0.9202 0.00000 123 0.9232 0.00000 124 1.0394 0.00000 125 1.0503 0.00000 126 1.0826 0.00000 127 1.0960 0.00000 128 1.1122 0.00000 129 1.1475 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.245 -3.069 0.101 0.202 -0.036 0.015 0.031 -0.006 -3.069 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5043.26773 3706.87697 5241.58879 606.97255 -453.13975 1365.54424 Hartree 7035.11476 5836.30576 7477.28190 508.67075 -380.29694 1321.67674 E(xc) -723.82607 -724.06186 -723.87319 0.28025 -0.29433 -0.09345 Local -14070.17814-11532.03976-14685.93461 -1107.76882 811.75750 -2689.25505 n-local -65.40402 -63.05691 -64.68388 -0.06113 -0.36499 -1.48872 augment 10.97499 10.21045 10.07234 -0.35895 1.46979 -0.04014 Kinetic 2746.16847 2742.08417 2721.45193 -7.60735 20.79139 3.57422 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1195421 -10.9184290 -11.3339851 0.1272921 -0.0773287 -0.0821473 in kB -1.9794976 -1.9436955 -2.0176727 0.0226605 -0.0137660 -0.0146238 external PRESSURE = -1.9802886 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.948E+02 -.311E+02 -.107E+03 -.937E+02 0.297E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.612E-04 -.145E-04 0.307E-06 0.537E+02 0.182E+03 0.273E+02 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-.477E-04 -.273E+02 -.583E+02 -.550E+02 0.286E+02 0.654E+02 0.567E+02 -.129E+01 -.695E+01 -.170E+01 0.366E-05 -.538E-05 -.312E-04 -.753E+02 0.575E+02 -.449E+02 0.812E+02 -.618E+02 0.465E+02 -.573E+01 0.423E+01 -.152E+01 0.137E-05 0.301E-05 -.469E-04 -.699E+02 0.114E+02 0.645E+02 0.750E+02 -.992E+01 -.693E+02 -.515E+01 -.153E+01 0.476E+01 0.634E-05 0.309E-04 0.293E-04 -.347E+02 0.828E+02 -.330E+02 0.366E+02 -.881E+02 0.373E+02 -.194E+01 0.536E+01 -.429E+01 0.355E-05 0.448E-04 0.147E-04 ----------------------------------------------------------------------------------------------- 0.394E+02 -.589E+02 -.325E+02 -.234E-12 -.995E-13 -.441E-12 -.394E+02 0.589E+02 0.326E+02 0.116E-02 -.741E-03 -.128E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15299 10.57514 4.64730 0.002050 -0.000394 -0.006248 7.71123 7.97091 3.91628 0.006030 -0.004267 0.001319 3.80508 9.14955 3.16673 0.002600 0.001677 0.003130 19.65385 12.74282 7.54178 -0.001451 0.011569 0.006269 16.75698 11.58803 7.56402 -0.003970 0.009470 -0.003677 18.15471 15.48515 7.54119 -0.006263 -0.000371 -0.000570 7.77082 9.83441 4.02109 -0.023806 -0.001750 -0.020214 4.75117 10.74400 3.43316 0.000661 -0.000299 0.003639 10.51574 10.81880 5.16216 -0.030225 0.006269 -0.003073 13.18962 9.52835 5.17143 0.003725 -0.019559 -0.009724 10.94706 8.47706 7.02838 0.001621 -0.010944 0.007255 18.46880 11.46620 6.82513 0.010473 -0.029582 0.019011 19.58150 14.47603 6.86959 0.001199 -0.008312 0.002203 19.37896 8.41348 6.76908 0.010313 0.018207 0.063340 17.43229 6.38431 5.71162 0.005615 0.063739 0.069760 17.27579 7.30065 8.63412 0.132596 0.072886 0.181868 8.14832 10.49473 2.55286 0.008524 -0.010900 0.001682 8.97039 10.23922 5.08393 0.050021 0.017685 0.018291 5.48505 11.25854 2.01776 -0.009230 0.007721 -0.011369 3.69170 11.96714 3.83848 -0.006207 -0.003056 0.006586 18.39590 11.63209 5.18072 -0.011195 -0.003252 0.002311 19.06191 9.97111 7.18855 -0.001657 0.015329 -0.015237 19.45248 14.25986 5.21235 -0.000614 0.007525 -0.002526 21.00953 15.30434 7.10295 0.002909 -0.009496 -0.019906 11.55793 9.56101 5.78689 0.003919 0.010449 -0.007988 10.07090 9.23106 8.30935 0.016127 0.007092 0.009270 13.84888 11.12216 5.26350 0.012879 0.000857 -0.031894 18.01963 7.37014 7.04349 -0.020757 -0.054368 -0.117911 18.33910 7.67976 9.94139 -0.310028 -0.071880 -0.194888 18.47901 5.13059 5.15125 0.059909 -0.079776 0.015716 5.80452 10.00263 5.52429 0.001206 0.005713 0.001015 6.38882 11.59201 5.00911 -0.001134 -0.001637 -0.002108 7.38386 10.89885 2.09136 -0.005488 -0.000956 -0.002307 7.55647 7.50980 4.90320 -0.004483 -0.001356 0.002566 8.66297 7.59016 3.51478 -0.005413 -0.000478 0.001911 6.90828 7.63001 3.24517 -0.004188 -0.001916 -0.001817 3.01023 9.27423 2.41551 -0.003146 0.001132 -0.002525 3.33857 8.79500 4.09932 -0.004336 -0.000471 0.000061 4.47744 8.35349 2.81252 -0.003040 -0.000824 0.000467 4.93055 11.72299 1.37075 0.001563 -0.004517 0.007817 2.83999 11.71891 4.22892 0.006284 -0.000556 -0.000942 11.00730 11.21943 3.81379 0.000401 -0.001016 0.008586 10.48091 11.99635 6.07805 -0.001538 -0.008345 -0.003108 13.90988 8.47950 5.96039 -0.003401 0.002753 -0.007174 13.25290 9.18068 3.71941 -0.005139 0.000155 0.009392 10.00329 7.49401 6.42352 0.000326 -0.002530 -0.003404 12.13104 7.79101 7.61681 -0.000486 0.003596 0.000181 9.12285 9.56086 8.14345 -0.010345 -0.001880 -0.004978 10.55022 9.84114 8.96849 -0.009890 -0.005859 -0.007579 14.53653 11.42112 4.57461 -0.010710 -0.008776 0.011280 14.02140 11.56700 6.16177 -0.001962 0.007316 0.007353 19.53004 12.77295 8.63823 0.004962 0.001556 -0.004842 20.67612 12.36876 7.35473 0.007043 0.002089 -0.003378 18.76813 12.47738 4.85206 -0.000465 0.005250 -0.001702 16.75898 11.39105 8.64625 0.005198 0.001188 0.010066 16.09751 10.84741 7.08629 0.005186 -0.003938 0.011053 16.32246 12.58656 7.39818 0.002939 -0.010372 0.003897 18.13213 16.49319 7.09944 -0.000031 0.006544 -0.000487 18.21596 15.59599 8.63524 0.002273 0.002612 0.000379 17.19258 15.00211 7.31323 -0.000561 0.001506 0.001779 19.69450 15.00744 4.64292 0.000085 -0.005287 0.001565 21.02068 16.00357 7.77324 0.000400 0.019566 0.016265 19.72365 8.31221 5.31906 0.004258 -0.002803 -0.021998 20.55426 8.00609 7.59298 -0.002857 0.002273 -0.012480 16.17893 5.74784 6.20694 -0.008876 -0.002700 0.001954 17.18676 7.24312 4.52058 -0.000182 0.011716 -0.012944 16.16089 8.28876 8.73418 -0.007784 -0.008830 -0.003829 16.76362 5.91301 8.81524 -0.007138 -0.026832 -0.003901 18.52918 8.64921 10.16676 0.039613 0.132297 0.035900 19.14305 7.09752 10.14052 0.164308 -0.095985 0.043029 19.21915 5.35238 4.48848 -0.021018 -0.006173 0.010700 18.76641 4.37369 5.77082 -0.028201 0.054505 -0.052134 ----------------------------------------------------------------------------------- total drift: -0.013737 -0.012684 0.019836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5092809645 eV energy without entropy= -383.5588715972 energy(sigma->0) = -383.52581118 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.895 16 0.679 0.978 0.236 1.893 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 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 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.243 0.014 3.218 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 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 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.162 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 709.688 User time (sec): 637.899 System time (sec): 71.788 Elapsed time (sec): 712.822 Maximum memory used (kb): 1300176. Average memory used (kb): N/A Minor page faults: 484933 Major page faults: 0 Voluntary context switches: 12573