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 03:49:40 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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 0.397 0.278- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.640 0.486- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.550 0.582 0.491- 56 1.10 55 1.10 57 1.11 12 1.86 6 0.595 0.776 0.485- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.449 0.474 0.360- 45 1.50 44 1.50 27 1.73 25 1.74 11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.606 0.576 0.439- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.570 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.194 0.561 0.152- 40 0.97 8 1.68 20 0.134 0.596 0.273- 41 0.97 8 1.67 21 0.602 0.584 0.329- 54 0.98 12 1.66 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.330- 61 0.97 13 1.68 24 0.690 0.767 0.456- 62 0.97 13 1.67 25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.73 27 0.468 0.556 0.362- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.453- 14 1.73 16 1.76 15 1.76 29 0.601 0.386 0.645- 69 1.02 70 1.02 16 1.72 30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.224 0.578 0.351- 1 1.10 33 0.257 0.543 0.157- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.234- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.205- 3 1.10 40 0.175 0.584 0.109- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.423 0.414- 10 1.50 45 0.452 0.455 0.263- 10 1.50 46 0.344 0.373 0.446- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.494 0.568 0.321- 27 1.02 51 0.473 0.577 0.423- 27 1.02 52 0.640 0.641 0.559- 4 1.10 53 0.679 0.621 0.473- 4 1.10 54 0.615 0.626 0.306- 21 0.98 55 0.550 0.573 0.564- 5 1.10 56 0.530 0.542 0.459- 5 1.10 57 0.534 0.631 0.477- 5 1.11 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.558- 6 1.10 60 0.562 0.752 0.470- 6 1.10 61 0.646 0.752 0.292- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.337- 14 1.49 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.284- 15 1.49 67 0.528 0.416 0.566- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.435 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.367- 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) 0.215709620 0.526761400 0.326929300 0.267678450 0.396565420 0.278265020 0.137441320 0.455516430 0.228199460 0.645401290 0.639518500 0.485643210 0.550216840 0.581963180 0.491345600 0.594561240 0.776148310 0.485465980 0.269611110 0.489747180 0.285118400 0.169018850 0.535215770 0.246003320 0.360960010 0.539131000 0.361135540 0.449237420 0.474039820 0.359837280 0.375277030 0.421660180 0.486007330 0.606261780 0.575753020 0.439008640 0.642241130 0.725913710 0.440660110 0.635383400 0.422371590 0.434069630 0.570443440 0.321085200 0.363663510 0.565235130 0.367026310 0.558656120 0.282175230 0.522613250 0.187175330 0.309462340 0.510269120 0.356046370 0.193510920 0.561268220 0.151823320 0.133623190 0.596221820 0.273085540 0.602150870 0.583772270 0.329238230 0.625115200 0.500404660 0.461961990 0.638064110 0.714807450 0.330217930 0.689757660 0.767294810 0.456457750 0.395329200 0.475714250 0.402886250 0.346201290 0.459648760 0.571396450 0.468402280 0.555604460 0.361908090 0.590006130 0.370486380 0.452594530 0.600620230 0.385863460 0.645408710 0.605405810 0.258380830 0.326232680 0.204081820 0.498176420 0.385410400 0.223555200 0.577608120 0.351043960 0.256699030 0.542993280 0.156553420 0.262497860 0.373531500 0.344076810 0.299389740 0.377509560 0.251478080 0.240891430 0.379547760 0.233540670 0.110913590 0.461767030 0.178176890 0.121899750 0.437847420 0.290430010 0.159820510 0.415659190 0.204624130 0.174960710 0.584222550 0.108542690 0.105222960 0.583861800 0.299142850 0.377420300 0.558984850 0.271327780 0.359992020 0.597901220 0.422456810 0.474271280 0.423127130 0.413873820 0.452064240 0.455432450 0.263290580 0.343925060 0.372594430 0.445517920 0.414962290 0.387625940 0.524912590 0.314630370 0.476187770 0.560108360 0.362261510 0.490179040 0.615181100 0.494161820 0.568116310 0.320775480 0.473031340 0.577039530 0.422838690 0.640473280 0.640556310 0.558532430 0.679396090 0.620766600 0.473327340 0.614841220 0.625629860 0.306435370 0.549777630 0.572787870 0.563551560 0.530423650 0.542462780 0.459457040 0.534376310 0.630859650 0.477434530 0.593808270 0.826572950 0.456104600 0.596633740 0.781701910 0.558404750 0.562456950 0.752077320 0.470375680 0.645885880 0.752306190 0.292292000 0.690088370 0.802217630 0.501145850 0.646848500 0.417596350 0.337430740 0.674599320 0.402280480 0.489062360 0.528712250 0.289246820 0.396714180 0.562292600 0.364088010 0.284305590 0.528131570 0.416487850 0.565574950 0.548123080 0.297638980 0.570586800 0.607029090 0.434522290 0.660796710 0.627616800 0.356658500 0.658958150 0.630044920 0.269552100 0.282105810 0.614962960 0.220612480 0.367466950 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) 0.21570962 0.52676140 0.32692930 0.26767845 0.39656542 0.27826502 0.13744132 0.45551643 0.22819946 0.64540129 0.63951850 0.48564321 0.55021684 0.58196318 0.49134560 0.59456124 0.77614831 0.48546598 0.26961111 0.48974718 0.28511840 0.16901885 0.53521577 0.24600332 0.36096001 0.53913100 0.36113554 0.44923742 0.47403982 0.35983728 0.37527703 0.42166018 0.48600733 0.60626178 0.57575302 0.43900864 0.64224113 0.72591371 0.44066011 0.63538340 0.42237159 0.43406963 0.57044344 0.32108520 0.36366351 0.56523513 0.36702631 0.55865612 0.28217523 0.52261325 0.18717533 0.30946234 0.51026912 0.35604637 0.19351092 0.56126822 0.15182332 0.13362319 0.59622182 0.27308554 0.60215087 0.58377227 0.32923823 0.62511520 0.50040466 0.46196199 0.63806411 0.71480745 0.33021793 0.68975766 0.76729481 0.45645775 0.39532920 0.47571425 0.40288625 0.34620129 0.45964876 0.57139645 0.46840228 0.55560446 0.36190809 0.59000613 0.37048638 0.45259453 0.60062023 0.38586346 0.64540871 0.60540581 0.25838083 0.32623268 0.20408182 0.49817642 0.38541040 0.22355520 0.57760812 0.35104396 0.25669903 0.54299328 0.15655342 0.26249786 0.37353150 0.34407681 0.29938974 0.37750956 0.25147808 0.24089143 0.37954776 0.23354067 0.11091359 0.46176703 0.17817689 0.12189975 0.43784742 0.29043001 0.15982051 0.41565919 0.20462413 0.17496071 0.58422255 0.10854269 0.10522296 0.58386180 0.29914285 0.37742030 0.55898485 0.27132778 0.35999202 0.59790122 0.42245681 0.47427128 0.42312713 0.41387382 0.45206424 0.45543245 0.26329058 0.34392506 0.37259443 0.44551792 0.41496229 0.38762594 0.52491259 0.31463037 0.47618777 0.56010836 0.36226151 0.49017904 0.61518110 0.49416182 0.56811631 0.32077548 0.47303134 0.57703953 0.42283869 0.64047328 0.64055631 0.55853243 0.67939609 0.62076660 0.47332734 0.61484122 0.62562986 0.30643537 0.54977763 0.57278787 0.56355156 0.53042365 0.54246278 0.45945704 0.53437631 0.63085965 0.47743453 0.59380827 0.82657295 0.45610460 0.59663374 0.78170191 0.55840475 0.56245695 0.75207732 0.47037568 0.64588588 0.75230619 0.29229200 0.69008837 0.80221763 0.50114585 0.64684850 0.41759635 0.33743074 0.67459932 0.40228048 0.48906236 0.52871225 0.28924682 0.39671418 0.56229260 0.36408801 0.28430559 0.52813157 0.41648785 0.56557495 0.54812308 0.29763898 0.57058680 0.60702909 0.43452229 0.66079671 0.62761680 0.35665850 0.65895815 0.63004492 0.26955210 0.28210581 0.61496296 0.22061248 0.36746695 position of ions in cartesian coordinates (Angst): 6.47128860 10.53522800 4.90393950 8.03035350 7.93130840 4.17397530 4.12323960 9.11032860 3.42299190 19.36203870 12.79037000 7.28464815 16.50650520 11.63926360 7.37018400 17.83683720 15.52296620 7.28198970 8.08833330 9.79494360 4.27677600 5.07056550 10.70431540 3.69004980 10.82880030 10.78262000 5.41703310 13.47712260 9.48079640 5.39755920 11.25831090 8.43320360 7.29010995 18.18785340 11.51506040 6.58512960 19.26723390 14.51827420 6.60990165 19.06150200 8.44743180 6.51104445 17.11330320 6.42170400 5.45495265 16.95705390 7.34052620 8.37984180 8.46525690 10.45226500 2.80762995 9.28387020 10.20538240 5.34069555 5.80532760 11.22536440 2.27734980 4.00869570 11.92443640 4.09628310 18.06452610 11.67544540 4.93857345 18.75345600 10.00809320 6.92942985 19.14192330 14.29614900 4.95326895 20.69272980 15.34589620 6.84686625 11.85987600 9.51428500 6.04329375 10.38603870 9.19297520 8.57094675 14.05206840 11.11208920 5.42862135 17.70018390 7.40972760 6.78891795 18.01860690 7.71726920 9.68113065 18.16217430 5.16761660 4.89349020 6.12245460 9.96352840 5.78115600 6.70665600 11.55216240 5.26565940 7.70097090 10.85986560 2.34830130 7.87493580 7.47063000 5.16115215 8.98169220 7.55019120 3.77217120 7.22674290 7.59095520 3.50311005 3.32740770 9.23534060 2.67265335 3.65699250 8.75694840 4.35645015 4.79461530 8.31318380 3.06936195 5.24882130 11.68445100 1.62814035 3.15668880 11.67723600 4.48714275 11.32260900 11.17969700 4.06991670 10.79976060 11.95802440 6.33685215 14.22813840 8.46254260 6.20810730 13.56192720 9.10864900 3.94935870 10.31775180 7.45188860 6.68276880 12.44886870 7.75251880 7.87368885 9.43891110 9.52375540 8.40162540 10.86784530 9.80358080 9.22771650 14.82485460 11.36232620 4.81163220 14.19094020 11.54079060 6.34258035 19.21419840 12.81112620 8.37798645 20.38188270 12.41533200 7.09991010 18.44523660 12.51259720 4.59653055 16.49332890 11.45575740 8.45327340 15.91270950 10.84925560 6.89185560 16.03128930 12.61719300 7.16151795 17.81424810 16.53145900 6.84156900 17.89901220 15.63403820 8.37607125 16.87370850 15.04154640 7.05563520 19.37657640 15.04612380 4.38438000 20.70265110 16.04435260 7.51718775 19.40545500 8.35192700 5.06146110 20.23797960 8.04560960 7.33593540 15.86136750 5.78493640 5.95071270 16.86877800 7.28176020 4.26458385 15.84394710 8.32975700 8.48362425 16.44369240 5.95277960 8.55880200 18.21087270 8.69044580 9.91195065 18.82850400 7.13317000 9.88437225 18.90134760 5.39104200 4.23158715 18.44888880 4.41224960 5.51200425 -------------------------------------------------------------------------------------------------------- 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 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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 2393 Maximum index for augmentation-charges 1425 (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) : 0.1450195E+04 (-0.4422048E+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 = 14844.62848936 -Hartree energ DENC = -20361.60327065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.16451685 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00290862 eigenvalues EBANDS = -1102.84764320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.19495317 eV energy without entropy = 1450.19204455 energy(sigma->0) = 1450.19398363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222887E+04 (-0.1146560E+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 = 14844.62848936 -Hartree energ DENC = -20361.60327065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.16451685 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05701281 eigenvalues EBANDS = -2325.78829758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.30840297 eV energy without entropy = 227.25139016 energy(sigma->0) = 227.28939870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5927008E+03 (-0.5894064E+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 = 14844.62848936 -Hartree energ DENC = -20361.60327065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.16451685 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03095595 eigenvalues EBANDS = -2918.46304661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.39240292 eV energy without entropy = -365.42335887 energy(sigma->0) = -365.40272157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6779872E+02 (-0.6754434E+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 = 14844.62848936 -Hartree energ DENC = -20361.60327065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.16451685 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03928045 eigenvalues EBANDS = -2986.27009185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.19112366 eV energy without entropy = -433.23040411 energy(sigma->0) = -433.20421714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1486472E+01 (-0.1483990E+01) number of electron 183.9999967 magnetization augmentation part 8.2836810 magnetization Broyden mixing: rms(total) = 0.42625E+01 rms(broyden)= 0.42600E+01 rms(prec ) = 0.44222E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -20361.60327065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.16451685 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03969426 eigenvalues EBANDS = -2987.75697776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.67759576 eV energy without entropy = -434.71729001 energy(sigma->0) = -434.69082718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4578734E+02 (-0.1482843E+02) number of electron 183.9999973 magnetization augmentation part 6.3860096 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21182E+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 = 14844.62848936 -Hartree energ DENC = -20789.71319139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.40996807 PAW double counting = 10128.00579796 -9982.51506560 entropy T*S EENTRO = 0.04319653 eigenvalues EBANDS = -2533.99115666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.89025613 eV energy without entropy = -388.93345266 energy(sigma->0) = -388.90465497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3430086E+01 (-0.1313198E+01) number of electron 183.9999976 magnetization augmentation part 6.0969047 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10645E+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 = 14844.62848936 -Hartree energ DENC = -20932.10041733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.55751345 PAW double counting = 15025.96661564 -14881.19364510 entropy T*S EENTRO = 0.02410188 eigenvalues EBANDS = -2395.58453393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.46017044 eV energy without entropy = -385.48427232 energy(sigma->0) = -385.46820440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1474602E+01 (-0.1870562E+00) number of electron 183.9999975 magnetization augmentation part 6.1907439 magnetization Broyden mixing: rms(total) = 0.43205E+00 rms(broyden)= 0.43198E+00 rms(prec ) = 0.45210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4591 2.2430 1.0672 1.0672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21006.10744281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54537960 PAW double counting = 17262.27055799 -17117.71071597 entropy T*S EENTRO = 0.05505263 eigenvalues EBANDS = -2323.90859460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.98556822 eV energy without entropy = -384.04062085 energy(sigma->0) = -384.00391910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5167243E+00 (-0.1616735E+00) number of electron 183.9999976 magnetization augmentation part 6.1675223 magnetization Broyden mixing: rms(total) = 0.11587E+00 rms(broyden)= 0.11569E+00 rms(prec ) = 0.13593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.3328 1.0690 1.0690 0.7878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21088.05626209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56235324 PAW double counting = 18897.99577959 -18753.73047706 entropy T*S EENTRO = 0.02816548 eigenvalues EBANDS = -2245.13859801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46884389 eV energy without entropy = -383.49700937 energy(sigma->0) = -383.47823239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7414256E-01 (-0.1877505E-01) number of electron 183.9999976 magnetization augmentation part 6.1557440 magnetization Broyden mixing: rms(total) = 0.93823E-01 rms(broyden)= 0.93741E-01 rms(prec ) = 0.11004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 2.3014 1.1461 0.8953 0.7895 0.7895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21109.08279597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21966326 PAW double counting = 19038.30007373 -18894.02631682 entropy T*S EENTRO = 0.03178019 eigenvalues EBANDS = -2224.70730067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39470134 eV energy without entropy = -383.42648152 energy(sigma->0) = -383.40529473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2300847E-01 (-0.1340422E-01) number of electron 183.9999976 magnetization augmentation part 6.1512243 magnetization Broyden mixing: rms(total) = 0.79392E-01 rms(broyden)= 0.79259E-01 rms(prec ) = 0.96054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1954 2.2234 1.4587 1.1060 1.1060 0.8756 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21117.83655696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34933677 PAW double counting = 19023.11525557 -18878.80291430 entropy T*S EENTRO = 0.04187721 eigenvalues EBANDS = -2216.10888611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37169287 eV energy without entropy = -383.41357008 energy(sigma->0) = -383.38565194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.3561208E-01 (-0.8254237E-02) number of electron 183.9999976 magnetization augmentation part 6.1528810 magnetization Broyden mixing: rms(total) = 0.66738E-01 rms(broyden)= 0.66573E-01 rms(prec ) = 0.79354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1912 2.0832 2.0832 1.0656 1.0656 0.8306 0.8306 0.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21133.73543942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59463435 PAW double counting = 19006.01379085 -18861.64012922 entropy T*S EENTRO = 0.04944381 eigenvalues EBANDS = -2200.48857611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33608079 eV energy without entropy = -383.38552459 energy(sigma->0) = -383.35256206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1113444E-01 (-0.7169701E-02) number of electron 183.9999976 magnetization augmentation part 6.1510315 magnetization Broyden mixing: rms(total) = 0.49382E-01 rms(broyden)= 0.49198E-01 rms(prec ) = 0.63359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 2.3303 2.3303 1.1071 1.1071 0.8490 0.7222 0.7222 0.3622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21146.67556962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82409329 PAW double counting = 19000.34600877 -18855.94699948 entropy T*S EENTRO = 0.05394887 eigenvalues EBANDS = -2187.79662314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32494635 eV energy without entropy = -383.37889522 energy(sigma->0) = -383.34292931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9716880E-02 (-0.1927989E-02) number of electron 183.9999976 magnetization augmentation part 6.1472540 magnetization Broyden mixing: rms(total) = 0.46884E-01 rms(broyden)= 0.46698E-01 rms(prec ) = 0.56066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2007 2.6119 2.6119 1.1210 1.1210 0.9324 0.8520 0.8520 0.3943 0.3099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21158.35712255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01436514 PAW double counting = 18996.75257128 -18852.33224400 entropy T*S EENTRO = 0.04967070 eigenvalues EBANDS = -2176.31266500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31522947 eV energy without entropy = -383.36490018 energy(sigma->0) = -383.33178637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1587600E-02 (-0.7465756E-03) number of electron 183.9999976 magnetization augmentation part 6.1461844 magnetization Broyden mixing: rms(total) = 0.43724E-01 rms(broyden)= 0.43707E-01 rms(prec ) = 0.51025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2173 2.8916 2.6395 1.1667 1.1667 0.9873 0.9873 0.9813 0.5004 0.5004 0.3518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21169.82649765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17046685 PAW double counting = 18981.63589860 -18837.19299876 entropy T*S EENTRO = 0.05060402 eigenvalues EBANDS = -2165.02130989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31364187 eV energy without entropy = -383.36424590 energy(sigma->0) = -383.33050988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5004561E-02 (-0.2455853E-02) number of electron 183.9999976 magnetization augmentation part 6.1459010 magnetization Broyden mixing: rms(total) = 0.17341E-01 rms(broyden)= 0.17140E-01 rms(prec ) = 0.22595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2632 3.5078 2.5099 1.3455 1.3455 0.9602 0.9602 1.0427 0.9802 0.4463 0.4463 0.3507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21179.59414467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26874790 PAW double counting = 18964.09623831 -18819.64398276 entropy T*S EENTRO = 0.05020890 eigenvalues EBANDS = -2155.36590906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31864643 eV energy without entropy = -383.36885533 energy(sigma->0) = -383.33538273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9639996E-02 (-0.5049173E-03) number of electron 183.9999976 magnetization augmentation part 6.1457872 magnetization Broyden mixing: rms(total) = 0.16904E-01 rms(broyden)= 0.16870E-01 rms(prec ) = 0.20218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2263 3.6288 2.4925 1.3407 1.3407 0.9830 0.9830 1.1332 0.9471 0.6097 0.4531 0.4531 0.3506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21188.42482741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34037851 PAW double counting = 18949.24215650 -18804.78330036 entropy T*S EENTRO = 0.05118488 eigenvalues EBANDS = -2146.62407350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32828643 eV energy without entropy = -383.37947131 energy(sigma->0) = -383.34534806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4981791E-02 (-0.2025933E-03) number of electron 183.9999976 magnetization augmentation part 6.1458944 magnetization Broyden mixing: rms(total) = 0.86428E-02 rms(broyden)= 0.86207E-02 rms(prec ) = 0.11627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 3.9192 2.4374 1.7310 1.1454 1.1454 1.0822 1.0822 0.8334 0.8334 0.7595 0.4510 0.4510 0.3501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21191.00803320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35586688 PAW double counting = 18948.49146419 -18804.03242479 entropy T*S EENTRO = 0.05010819 eigenvalues EBANDS = -2144.06044444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33326822 eV energy without entropy = -383.38337641 energy(sigma->0) = -383.34997095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8339406E-02 (-0.9875145E-04) number of electron 183.9999976 magnetization augmentation part 6.1450816 magnetization Broyden mixing: rms(total) = 0.59713E-02 rms(broyden)= 0.59602E-02 rms(prec ) = 0.83234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 5.3590 2.6302 2.3326 1.2621 1.2621 1.2612 0.9380 0.9380 0.9079 0.7540 0.7540 0.4492 0.4492 0.3503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21195.33066764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38145425 PAW double counting = 18951.82329841 -18807.36379036 entropy T*S EENTRO = 0.05005957 eigenvalues EBANDS = -2139.77215681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34160763 eV energy without entropy = -383.39166720 energy(sigma->0) = -383.35829415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9361960E-02 (-0.1081486E-03) number of electron 183.9999976 magnetization augmentation part 6.1447015 magnetization Broyden mixing: rms(total) = 0.61101E-02 rms(broyden)= 0.61032E-02 rms(prec ) = 0.71562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 6.1511 2.8127 2.3434 1.4054 1.2296 1.2296 1.0374 1.0374 0.8415 0.8415 0.8446 0.7934 0.4502 0.4502 0.3503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21200.16376541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39440768 PAW double counting = 18948.59211526 -18804.12991740 entropy T*S EENTRO = 0.05034096 eigenvalues EBANDS = -2134.96434562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35096959 eV energy without entropy = -383.40131054 energy(sigma->0) = -383.36774991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4854065E-02 (-0.8365185E-04) number of electron 183.9999976 magnetization augmentation part 6.1453788 magnetization Broyden mixing: rms(total) = 0.44916E-02 rms(broyden)= 0.44630E-02 rms(prec ) = 0.52218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 6.4257 2.8891 2.4168 1.4477 1.4477 1.0963 1.0877 1.0877 0.9428 0.9428 0.7883 0.7883 0.6845 0.3503 0.4508 0.4508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21201.30254292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38915944 PAW double counting = 18947.06971017 -18802.60644312 entropy T*S EENTRO = 0.05058891 eigenvalues EBANDS = -2133.82649109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35582365 eV energy without entropy = -383.40641256 energy(sigma->0) = -383.37268662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2876306E-02 (-0.1532808E-04) number of electron 183.9999976 magnetization augmentation part 6.1450343 magnetization Broyden mixing: rms(total) = 0.49318E-02 rms(broyden)= 0.49292E-02 rms(prec ) = 0.55742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 6.9990 3.3107 2.3886 2.0190 1.4153 1.4153 1.0018 1.0018 0.9830 0.9830 0.8855 0.8855 0.7924 0.7924 0.3503 0.4506 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21201.74609665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38890112 PAW double counting = 18949.71718172 -18805.25503909 entropy T*S EENTRO = 0.05051602 eigenvalues EBANDS = -2133.38435804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35869996 eV energy without entropy = -383.40921598 energy(sigma->0) = -383.37553863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4424390E-02 (-0.3982288E-04) number of electron 183.9999976 magnetization augmentation part 6.1449121 magnetization Broyden mixing: rms(total) = 0.14643E-02 rms(broyden)= 0.14340E-02 rms(prec ) = 0.17556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5867 7.5974 3.9133 2.4098 2.4098 1.2607 1.2607 0.9884 0.9884 1.0801 1.0550 1.0550 0.8690 0.8690 0.7761 0.7761 0.3503 0.4506 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21202.25113808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37960067 PAW double counting = 18953.65965702 -18809.19665195 entropy T*S EENTRO = 0.05034336 eigenvalues EBANDS = -2132.87513032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36312435 eV energy without entropy = -383.41346771 energy(sigma->0) = -383.37990547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1247385E-02 (-0.6840839E-05) number of electron 183.9999976 magnetization augmentation part 6.1448490 magnetization Broyden mixing: rms(total) = 0.13405E-02 rms(broyden)= 0.13388E-02 rms(prec ) = 0.15290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5813 7.7028 4.0980 2.4289 2.4289 1.2567 1.2567 1.2279 1.2279 0.9750 0.9750 0.9565 0.9565 0.8432 0.8432 0.8562 0.7595 0.3503 0.4506 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21202.40528068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37745918 PAW double counting = 18954.22396696 -18809.76091999 entropy T*S EENTRO = 0.05036740 eigenvalues EBANDS = -2132.72015955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36437173 eV energy without entropy = -383.41473913 energy(sigma->0) = -383.38116086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6116058E-03 (-0.1949140E-05) number of electron 183.9999976 magnetization augmentation part 6.1448593 magnetization Broyden mixing: rms(total) = 0.43925E-03 rms(broyden)= 0.43634E-03 rms(prec ) = 0.59800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6576 8.1855 4.7835 2.5961 2.5961 1.4639 1.4639 1.4625 1.0297 1.0297 1.0339 1.0339 0.9712 0.9712 0.8453 0.8453 0.7941 0.7941 0.3503 0.4506 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21202.44237017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37635511 PAW double counting = 18953.85749538 -18809.39455518 entropy T*S EENTRO = 0.05039164 eigenvalues EBANDS = -2132.68249507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36498334 eV energy without entropy = -383.41537497 energy(sigma->0) = -383.38178055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5795589E-03 (-0.2706858E-05) number of electron 183.9999976 magnetization augmentation part 6.1448080 magnetization Broyden mixing: rms(total) = 0.43083E-03 rms(broyden)= 0.43054E-03 rms(prec ) = 0.51129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6559 8.2386 5.1011 2.6216 2.6216 1.6115 1.6115 1.2172 1.1438 1.1438 1.0107 1.0107 1.0020 1.0020 0.8354 0.8354 0.9245 0.7951 0.7951 0.3503 0.4506 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21202.49381552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37619502 PAW double counting = 18953.89951001 -18809.43668354 entropy T*S EENTRO = 0.05039488 eigenvalues EBANDS = -2132.63135870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36556290 eV energy without entropy = -383.41595778 energy(sigma->0) = -383.38236119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1709007E-03 (-0.4325464E-06) number of electron 183.9999976 magnetization augmentation part 6.1448183 magnetization Broyden mixing: rms(total) = 0.25942E-03 rms(broyden)= 0.25814E-03 rms(prec ) = 0.32223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7094 8.4663 5.5162 3.0365 2.6739 2.1275 1.5250 1.3275 1.3275 1.0110 1.0110 1.0168 1.0168 1.0078 1.0078 0.8462 0.8462 0.9012 0.9012 0.7895 0.3503 0.4506 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21202.50244143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37579587 PAW double counting = 18953.60276692 -18809.13995976 entropy T*S EENTRO = 0.05041495 eigenvalues EBANDS = -2132.62250530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36573380 eV energy without entropy = -383.41614875 energy(sigma->0) = -383.38253878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1465926E-03 (-0.4998977E-06) number of electron 183.9999976 magnetization augmentation part 6.1448430 magnetization Broyden mixing: rms(total) = 0.16192E-03 rms(broyden)= 0.16175E-03 rms(prec ) = 0.19244E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7132 8.5167 5.8192 3.2850 2.5114 2.0885 1.8406 1.3388 1.3388 1.0150 1.0150 1.0119 1.0119 1.1286 1.1286 0.8326 0.8326 0.9162 0.9162 0.8016 0.8016 0.3503 0.4506 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21202.51856416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37553200 PAW double counting = 18953.16759685 -18808.70473091 entropy T*S EENTRO = 0.05040694 eigenvalues EBANDS = -2132.60631606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36588039 eV energy without entropy = -383.41628733 energy(sigma->0) = -383.38268270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3793762E-04 (-0.1391071E-06) number of electron 183.9999976 magnetization augmentation part 6.1448502 magnetization Broyden mixing: rms(total) = 0.24926E-03 rms(broyden)= 0.24905E-03 rms(prec ) = 0.28548E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7419 8.6077 6.0513 3.6650 2.4901 2.4901 1.6927 1.6927 1.3117 1.3117 0.9985 0.9985 1.0131 1.0131 1.0346 1.0346 1.0177 0.8386 0.8386 0.8388 0.8388 0.7762 0.3503 0.4506 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21202.52808758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37567073 PAW double counting = 18953.25882453 -18808.79597136 entropy T*S EENTRO = 0.05041802 eigenvalues EBANDS = -2132.59696762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36591833 eV energy without entropy = -383.41633635 energy(sigma->0) = -383.38272434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3577774E-04 (-0.1387651E-06) number of electron 183.9999976 magnetization augmentation part 6.1448381 magnetization Broyden mixing: rms(total) = 0.78823E-04 rms(broyden)= 0.78028E-04 rms(prec ) = 0.91317E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7606 8.6653 6.4471 4.0083 2.5814 2.5814 2.0878 1.3918 1.3918 1.0084 1.0084 1.0364 1.0364 0.3503 0.4506 0.4506 1.2359 0.8385 0.8385 1.0733 1.0733 1.0713 1.0713 0.7898 0.7898 0.7377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21202.54373177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37591082 PAW double counting = 18953.30404411 -18808.84122495 entropy T*S EENTRO = 0.05040190 eigenvalues EBANDS = -2132.58154917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36595411 eV energy without entropy = -383.41635601 energy(sigma->0) = -383.38275474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1391803E-04 (-0.7938985E-07) number of electron 183.9999976 magnetization augmentation part 6.1448298 magnetization Broyden mixing: rms(total) = 0.12101E-03 rms(broyden)= 0.12065E-03 rms(prec ) = 0.13334E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7666 8.7391 6.5398 4.2614 2.6022 2.6022 1.8456 1.5443 1.5443 1.4032 1.3481 1.3481 1.0010 1.0010 1.0078 1.0078 0.3503 0.4506 0.4506 0.8386 0.8386 0.9772 0.9772 0.8354 0.8354 0.7908 0.7908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21202.54717512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37589337 PAW double counting = 18953.33329541 -18808.87048200 entropy T*S EENTRO = 0.05039716 eigenvalues EBANDS = -2132.57809180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36596802 eV energy without entropy = -383.41636519 energy(sigma->0) = -383.38276708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7319210E-05 (-0.3165622E-07) number of electron 183.9999976 magnetization augmentation part 6.1448298 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14844.62848936 -Hartree energ DENC = -21202.54873582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37583211 PAW double counting = 18953.27959495 -18808.81674946 entropy T*S EENTRO = 0.05039941 eigenvalues EBANDS = -2132.57651148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36597534 eV energy without entropy = -383.41637475 energy(sigma->0) = -383.38277515 -------------------------------------------------------------------------------------------------------- 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 -57.5645 2 -57.4059 3 -57.9548 4 -57.6527 5 -57.5412 6 -58.0467 7 -93.0404 8 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-.195E+01 0.539E+01 -.431E+01 -.106E-03 0.350E-03 -.175E-03 ----------------------------------------------------------------------------------------------- 0.369E+02 -.570E+02 -.324E+02 -.242E-12 -.441E-12 0.533E-12 -.369E+02 0.570E+02 0.324E+02 0.347E-02 -.524E-02 0.403E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.47129 10.53523 4.90394 -0.011188 -0.000448 -0.008605 8.03035 7.93131 4.17398 0.002691 -0.008185 0.002569 4.12324 9.11033 3.42299 0.005801 0.003401 -0.000830 19.36204 12.79037 7.28465 0.047885 -0.016753 0.016019 16.50651 11.63926 7.37018 -0.032997 0.085050 -0.048916 17.83684 15.52297 7.28199 0.002269 -0.008516 -0.001071 8.08833 9.79494 4.27678 -0.026117 -0.005035 -0.008382 5.07057 10.70432 3.69005 -0.012968 0.000863 -0.004864 10.82880 10.78262 5.41703 0.002076 -0.015010 0.004428 13.47712 9.48080 5.39756 -0.040383 -0.033232 -0.121584 11.25831 8.43320 7.29011 0.014817 0.032291 0.000570 18.18785 11.51506 6.58513 -0.050482 -0.042326 -0.000236 19.26723 14.51827 6.60990 0.030527 -0.016669 -0.007944 19.06150 8.44743 6.51104 0.030936 0.058603 0.091070 17.11330 6.42170 5.45495 0.043262 0.052233 0.093683 16.95705 7.34053 8.37984 0.029009 0.045179 0.111032 8.46526 10.45226 2.80763 -0.008558 -0.005209 -0.019749 9.28387 10.20538 5.34070 0.002150 0.027118 0.021754 5.80533 11.22536 2.27735 -0.009934 0.011560 -0.009918 4.00870 11.92444 4.09628 -0.025509 -0.006076 0.014053 18.06453 11.67545 4.93857 -0.009554 0.017379 0.079603 18.75346 10.00809 6.92943 0.070945 0.002942 -0.007652 19.14192 14.29615 4.95327 0.010646 0.009430 0.010756 20.69273 15.34590 6.84687 0.020412 0.030471 -0.032849 11.85988 9.51429 6.04329 0.010381 0.012577 -0.058023 10.38604 9.19298 8.57095 0.026277 -0.015408 -0.015902 14.05207 11.11209 5.42862 -0.064177 -0.084778 0.006778 17.70018 7.40973 6.78892 -0.025676 -0.079669 -0.178649 18.01861 7.71727 9.68113 0.063231 0.007742 0.041182 18.16217 5.16762 4.89349 -0.015155 0.013732 0.010614 6.12245 9.96353 5.78116 0.002113 0.000611 0.001746 6.70666 11.55216 5.26566 0.002902 -0.001538 -0.003539 7.70097 10.85987 2.34830 0.005491 -0.005629 -0.000233 7.87494 7.47063 5.16115 -0.000974 0.000768 -0.000543 8.98169 7.55019 3.77217 -0.003475 -0.001108 0.002381 7.22674 7.59096 3.50311 -0.000000 -0.004480 0.000104 3.32741 9.23534 2.67265 0.002213 0.000345 -0.000655 3.65699 8.75695 4.35645 0.000619 0.002712 -0.004702 4.79462 8.31318 3.06936 -0.006306 -0.002006 -0.001656 5.24882 11.68445 1.62814 0.005297 -0.004727 0.010095 3.15669 11.67724 4.48714 0.020403 -0.005042 -0.006255 11.32261 11.17970 4.06992 -0.027207 -0.004083 -0.000267 10.79976 11.95802 6.33685 -0.000688 -0.013612 -0.009332 14.22814 8.46254 6.20811 -0.003076 0.080717 -0.054779 13.56193 9.10865 3.94936 -0.064204 -0.070249 0.064713 10.31775 7.45189 6.68277 -0.032081 -0.038759 0.012520 12.44887 7.75252 7.87369 -0.017117 0.002237 0.001669 9.43891 9.52376 8.40163 -0.007220 0.006912 0.008428 10.86785 9.80358 9.22772 -0.016754 -0.005573 -0.009686 14.82485 11.36233 4.81163 -0.022024 0.032577 -0.029945 14.19094 11.54079 6.34258 -0.077727 0.073008 -0.105686 19.21420 12.81113 8.37799 0.072230 0.021343 0.003934 20.38188 12.41533 7.09991 0.101687 0.058490 0.032354 18.44524 12.51260 4.59653 -0.029027 -0.013162 0.016100 16.49333 11.45576 8.45327 0.106713 0.052318 0.026904 15.91271 10.84926 6.89186 -0.082262 0.005637 0.120334 16.03129 12.61719 7.16152 0.066771 -0.189516 0.074916 17.81425 16.53146 6.84157 0.000408 0.008595 -0.006418 17.89901 15.63404 8.37607 0.006896 -0.001154 -0.001087 16.87371 15.04155 7.05564 0.000500 -0.004090 -0.004202 19.37658 15.04612 4.38438 0.002753 0.005732 -0.017160 20.70265 16.04435 7.51719 0.006981 0.043969 0.029909 19.40545 8.35193 5.06146 0.003819 -0.020234 -0.036758 20.23798 8.04561 7.33594 -0.001744 -0.020871 -0.019361 15.86137 5.78494 5.95071 -0.014448 -0.010998 0.001168 16.86878 7.28176 4.26458 -0.002192 0.010553 -0.014148 15.84395 8.32976 8.48362 -0.001510 -0.010411 -0.001947 16.44369 5.95278 8.55880 -0.007448 -0.023833 -0.005574 18.21087 8.69045 9.91195 -0.010523 -0.081867 -0.018875 18.82850 7.13317 9.88437 -0.065222 0.060945 -0.017524 18.90135 5.39104 4.23159 0.007577 0.000008 -0.012666 18.44889 4.41225 5.51200 -0.002758 -0.007791 -0.003216 ----------------------------------------------------------------------------------- total drift: -0.021838 -0.027477 -0.010586 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3659753424 eV energy without entropy= -383.4163747508 energy(sigma->0) = -383.38277515 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.499 0.013 2.185 5 0.673 1.510 0.017 2.200 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.318 1.948 9 0.678 0.960 0.266 1.903 10 0.680 0.984 0.237 1.901 11 0.679 0.982 0.235 1.896 12 0.667 0.966 0.339 1.972 13 0.672 0.960 0.319 1.952 14 0.674 0.966 0.275 1.915 15 0.679 0.979 0.234 1.893 16 0.680 0.981 0.238 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.947 0.010 4.201 22 1.234 2.978 0.004 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.201 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.211 27 0.970 2.227 0.014 3.212 28 0.975 2.195 0.006 3.175 29 0.961 2.239 0.014 3.214 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 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 0.154 55 0.162 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 57 0.161 0.002 0.000 0.163 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 0.160 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.78 3.03 91.93 total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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): 704.077 User time (sec): 628.255 System time (sec): 75.822 Elapsed time (sec): 707.226 Maximum memory used (kb): 1303044. Average memory used (kb): N/A Minor page faults: 359375 Major page faults: 0 Voluntary context switches: 12066