vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:33:18 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.366 0.566 0.413- 31 1.10 32 1.10 8 1.86 7 1.87 2 0.361 0.454 0.558- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.457 0.495 0.393- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.626 0.627 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.342 0.539 0.523- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.427 0.576 0.408- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.237 0.542 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.396 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.583 0.564 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.643 0.336 0.316- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.356 0.596 0.599- 33 0.98 7 1.66 18 0.288 0.538 0.516- 9 1.64 7 1.65 19 0.440 0.612 0.507- 40 0.97 8 1.69 20 0.440 0.629 0.326- 41 0.97 8 1.66 21 0.534 0.603 0.383- 54 0.99 12 1.67 22 0.583 0.500 0.321- 12 1.64 14 1.64 23 0.565 0.730 0.376- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.218 0.464 0.591- 9 1.75 10 1.75 11 1.76 26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72 27 0.145 0.495 0.719- 50 1.02 51 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76 29 0.684 0.382 0.265- 69 1.02 70 1.02 16 1.72 30 0.521 0.262 0.227- 72 1.02 71 1.02 15 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.614 0.395- 1 1.10 33 0.386 0.615 0.589- 17 0.98 34 0.353 0.416 0.509- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.493 0.505 0.391- 3 1.10 38 0.448 0.471 0.330- 3 1.10 39 0.451 0.460 0.448- 3 1.10 40 0.471 0.625 0.513- 19 0.97 41 0.471 0.628 0.312- 20 0.97 42 0.235 0.586 0.638- 9 1.49 43 0.208 0.570 0.486- 9 1.49 44 0.188 0.383 0.713- 10 1.49 45 0.227 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.352 0.543- 11 1.49 48 0.239 0.432 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.544 0.734- 27 1.02 51 0.117 0.481 0.686- 27 1.02 52 0.659 0.609 0.369- 4 1.10 53 0.624 0.627 0.277- 4 1.11 54 0.537 0.652 0.379- 21 0.99 55 0.625 0.505 0.506- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.552- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.721 0.514- 6 1.10 60 0.619 0.702 0.552- 6 1.10 61 0.554 0.776 0.373- 23 0.97 62 0.665 0.800 0.342- 24 0.97 63 0.529 0.437 0.219- 14 1.49 64 0.606 0.455 0.170- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.508 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.264 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.02 70 0.687 0.385 0.198- 29 1.02 71 0.499 0.285 0.187- 30 1.02 72 0.539 0.226 0.194- 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) 0.365533020 0.565992460 0.412775640 0.361348930 0.454269770 0.557853530 0.457413310 0.495198850 0.393485370 0.625728000 0.626699980 0.350376530 0.593088930 0.532164000 0.502905500 0.637556510 0.732065490 0.504312360 0.342436070 0.539482470 0.523174140 0.427113880 0.576309110 0.408233650 0.237117070 0.542344170 0.557293700 0.195045290 0.455860660 0.698949290 0.218017140 0.396454500 0.516419410 0.582753080 0.564489410 0.387972250 0.619628850 0.715070720 0.387086660 0.576256700 0.439294290 0.247941380 0.545144080 0.304922000 0.314498340 0.643355490 0.335856270 0.316223300 0.355665550 0.596119990 0.599204410 0.287552140 0.537994260 0.515948470 0.440154170 0.611824140 0.506809220 0.439560150 0.628590280 0.325548820 0.533579270 0.603473160 0.382736710 0.582659180 0.499965840 0.320693240 0.564721650 0.730128870 0.375698930 0.647055010 0.764562830 0.317084260 0.217506700 0.464159140 0.591494180 0.211913310 0.417634710 0.405956900 0.144564760 0.494807440 0.719312330 0.588761670 0.361242150 0.291030100 0.684377640 0.382014370 0.265086480 0.521314090 0.261810060 0.227257360 0.355859790 0.530300550 0.360213200 0.350266430 0.614482640 0.395442240 0.385543530 0.614559620 0.589450710 0.352705590 0.415650980 0.508543220 0.345652530 0.440385370 0.621517860 0.397667270 0.453000210 0.567834540 0.493354460 0.504641500 0.390611470 0.448050750 0.470934710 0.330433960 0.451180090 0.459836580 0.448105080 0.471143010 0.625065880 0.513361840 0.471264390 0.627749320 0.311503280 0.235408820 0.586472940 0.637570250 0.208193760 0.570400240 0.485723240 0.188344640 0.382782090 0.713263450 0.226558710 0.485064820 0.765031860 0.261274760 0.359842540 0.522258980 0.180382040 0.351899930 0.543092200 0.238930010 0.432383210 0.370019890 0.183931870 0.441130200 0.383936700 0.143804840 0.544458470 0.734137770 0.116554760 0.481078200 0.685660470 0.659169330 0.608531710 0.368923380 0.624409200 0.627373930 0.276734080 0.537292760 0.652468200 0.378607950 0.625124880 0.505412730 0.506149820 0.566778420 0.496819530 0.522857560 0.593849240 0.572725240 0.552469570 0.632283890 0.784842870 0.522424290 0.673140550 0.720639000 0.513640040 0.618554430 0.701509000 0.552036390 0.553972040 0.775804350 0.372556730 0.665046380 0.800149630 0.342133350 0.528618990 0.437247160 0.219104210 0.605531190 0.455301960 0.170419380 0.565094500 0.254120970 0.375614030 0.508333060 0.342881610 0.357723430 0.652647270 0.341935530 0.413747660 0.647215420 0.264421160 0.288064130 0.697755370 0.422759120 0.295321700 0.687400330 0.384947850 0.197633310 0.499009060 0.284872450 0.186628880 0.538702320 0.226250890 0.193687030 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) 0.36553302 0.56599246 0.41277564 0.36134893 0.45426977 0.55785353 0.45741331 0.49519885 0.39348537 0.62572800 0.62669998 0.35037653 0.59308893 0.53216400 0.50290550 0.63755651 0.73206549 0.50431236 0.34243607 0.53948247 0.52317414 0.42711388 0.57630911 0.40823365 0.23711707 0.54234417 0.55729370 0.19504529 0.45586066 0.69894929 0.21801714 0.39645450 0.51641941 0.58275308 0.56448941 0.38797225 0.61962885 0.71507072 0.38708666 0.57625670 0.43929429 0.24794138 0.54514408 0.30492200 0.31449834 0.64335549 0.33585627 0.31622330 0.35566555 0.59611999 0.59920441 0.28755214 0.53799426 0.51594847 0.44015417 0.61182414 0.50680922 0.43956015 0.62859028 0.32554882 0.53357927 0.60347316 0.38273671 0.58265918 0.49996584 0.32069324 0.56472165 0.73012887 0.37569893 0.64705501 0.76456283 0.31708426 0.21750670 0.46415914 0.59149418 0.21191331 0.41763471 0.40595690 0.14456476 0.49480744 0.71931233 0.58876167 0.36124215 0.29103010 0.68437764 0.38201437 0.26508648 0.52131409 0.26181006 0.22725736 0.35585979 0.53030055 0.36021320 0.35026643 0.61448264 0.39544224 0.38554353 0.61455962 0.58945071 0.35270559 0.41565098 0.50854322 0.34565253 0.44038537 0.62151786 0.39766727 0.45300021 0.56783454 0.49335446 0.50464150 0.39061147 0.44805075 0.47093471 0.33043396 0.45118009 0.45983658 0.44810508 0.47114301 0.62506588 0.51336184 0.47126439 0.62774932 0.31150328 0.23540882 0.58647294 0.63757025 0.20819376 0.57040024 0.48572324 0.18834464 0.38278209 0.71326345 0.22655871 0.48506482 0.76503186 0.26127476 0.35984254 0.52225898 0.18038204 0.35189993 0.54309220 0.23893001 0.43238321 0.37001989 0.18393187 0.44113020 0.38393670 0.14380484 0.54445847 0.73413777 0.11655476 0.48107820 0.68566047 0.65916933 0.60853171 0.36892338 0.62440920 0.62737393 0.27673408 0.53729276 0.65246820 0.37860795 0.62512488 0.50541273 0.50614982 0.56677842 0.49681953 0.52285756 0.59384924 0.57272524 0.55246957 0.63228389 0.78484287 0.52242429 0.67314055 0.72063900 0.51364004 0.61855443 0.70150900 0.55203639 0.55397204 0.77580435 0.37255673 0.66504638 0.80014963 0.34213335 0.52861899 0.43724716 0.21910421 0.60553119 0.45530196 0.17041938 0.56509450 0.25412097 0.37561403 0.50833306 0.34288161 0.35772343 0.65264727 0.34193553 0.41374766 0.64721542 0.26442116 0.28806413 0.69775537 0.42275912 0.29532170 0.68740033 0.38494785 0.19763331 0.49900906 0.28487245 0.18662888 0.53870232 0.22625089 0.19368703 position of ions in cartesian coordinates (Angst): 10.96599060 11.31984920 6.19163460 10.84046790 9.08539540 8.36780295 13.72239930 9.90397700 5.90228055 18.77184000 12.53399960 5.25564795 17.79266790 10.64328000 7.54358250 19.12669530 14.64130980 7.56468540 10.27308210 10.78964940 7.84761210 12.81341640 11.52618220 6.12350475 7.11351210 10.84688340 8.35940550 5.85135870 9.11721320 10.48423935 6.54051420 7.92909000 7.74629115 17.48259240 11.28978820 5.81958375 18.58886550 14.30141440 5.80629990 17.28770100 8.78588580 3.71912070 16.35432240 6.09844000 4.71747510 19.30066470 6.71712540 4.74334950 10.66996650 11.92239980 8.98806615 8.62656420 10.75988520 7.73922705 13.20462510 12.23648280 7.60213830 13.18680450 12.57180560 4.88323230 16.00737810 12.06946320 5.74105065 17.47977540 9.99931680 4.81039860 16.94164950 14.60257740 5.63548395 19.41165030 15.29125660 4.75626390 6.52520100 9.28318280 8.87241270 6.35739930 8.35269420 6.08935350 4.33694280 9.89614880 10.78968495 17.66285010 7.22484300 4.36545150 20.53132920 7.64028740 3.97629720 15.63942270 5.23620120 3.40886040 10.67579370 10.60601100 5.40319800 10.50799290 12.28965280 5.93163360 11.56630590 12.29119240 8.84176065 10.58116770 8.31301960 7.62814830 10.36957590 8.80770740 9.32276790 11.93001810 9.06000420 8.51751810 14.80063380 10.09283000 5.85917205 13.44152250 9.41869420 4.95650940 13.53540270 9.19673160 6.72157620 14.13429030 12.50131760 7.70042760 14.13793170 12.55498640 4.67254920 7.06226460 11.72945880 9.56355375 6.24581280 11.40800480 7.28584860 5.65033920 7.65564180 10.69895175 6.79676130 9.70129640 11.47547790 7.83824280 7.19685080 7.83388470 5.41146120 7.03799860 8.14638300 7.16790030 8.64766420 5.55029835 5.51795610 8.82260400 5.75905050 4.31414520 10.88916940 11.01206655 3.49664280 9.62156400 10.28490705 19.77507990 12.17063420 5.53385070 18.73227600 12.54747860 4.15101120 16.11878280 13.04936400 5.67911925 18.75374640 10.10825460 7.59224730 17.00335260 9.93639060 7.84286340 17.81547720 11.45450480 8.28704355 18.96851670 15.69685740 7.83636435 20.19421650 14.41278000 7.70460060 18.55663290 14.03018000 8.28054585 16.61916120 15.51608700 5.58835095 19.95139140 16.00299260 5.13200025 15.85856970 8.74494320 3.28656315 18.16593570 9.10603920 2.55629070 16.95283500 5.08241940 5.63421045 15.24999180 6.85763220 5.36585145 19.57941810 6.83871060 6.20621490 19.41646260 5.28842320 4.32096195 20.93266110 8.45518240 4.42982550 20.62200990 7.69895700 2.96449965 14.97027180 5.69744900 2.79943320 16.16106960 4.52501780 2.90530545 -------------------------------------------------------------------------------------------------------- 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 1508462. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 4257 (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 : 322 total energy-change (2. order) : 0.1512259E+04 (-0.4353968E+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 = 16140.51039289 -Hartree energ DENC = -21657.16153583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15197938 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04222136 eigenvalues EBANDS = -1041.13415158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.25885841 eV energy without entropy = 1512.21663705 energy(sigma->0) = 1512.24478462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258874E+04 (-0.1181767E+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 = 16140.51039289 -Hartree energ DENC = -21657.16153583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15197938 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04382810 eigenvalues EBANDS = -2300.01020734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.38440939 eV energy without entropy = 253.34058129 energy(sigma->0) = 253.36980002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6079545E+03 (-0.6041924E+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 = 16140.51039289 -Hartree energ DENC = -21657.16153583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15197938 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02630712 eigenvalues EBANDS = -2907.94721386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.57011812 eV energy without entropy = -354.59642524 energy(sigma->0) = -354.57888716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7848220E+02 (-0.7814797E+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 = 16140.51039289 -Hartree energ DENC = -21657.16153583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15197938 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03385977 eigenvalues EBANDS = -2986.43696820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.05231981 eV energy without entropy = -433.08617958 energy(sigma->0) = -433.06360640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1866357E+01 (-0.1862844E+01) number of electron 184.0000039 magnetization augmentation part 8.2857068 magnetization Broyden mixing: rms(total) = 0.42586E+01 rms(broyden)= 0.42561E+01 rms(prec ) = 0.44180E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -21657.16153583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15197938 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03420477 eigenvalues EBANDS = -2988.30366985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91867646 eV energy without entropy = -434.95288123 energy(sigma->0) = -434.93007805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4579456E+02 (-0.1482466E+02) number of electron 184.0000035 magnetization augmentation part 6.4081083 magnetization Broyden mixing: rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01 rms(prec ) = 0.21167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22082.09496894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.40115327 PAW double counting = 10127.87779712 -9982.38054896 entropy T*S EENTRO = 0.04240828 eigenvalues EBANDS = -2537.72205560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12411635 eV energy without entropy = -389.16652463 energy(sigma->0) = -389.13825245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3474708E+01 (-0.1254074E+01) number of electron 184.0000035 magnetization augmentation part 6.1105048 magnetization Broyden mixing: rms(total) = 0.10354E+01 rms(broyden)= 0.10352E+01 rms(prec ) = 0.10602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 1.2920 1.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22223.02221019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.62581197 PAW double counting = 15055.11194294 -14910.35969975 entropy T*S EENTRO = 0.04656910 eigenvalues EBANDS = -2400.80392087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.64940832 eV energy without entropy = -385.69597742 energy(sigma->0) = -385.66493135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1416103E+01 (-0.2086728E+00) number of electron 184.0000036 magnetization augmentation part 6.2094693 magnetization Broyden mixing: rms(total) = 0.42081E+00 rms(broyden)= 0.42076E+00 rms(prec ) = 0.43957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4874 2.3009 1.0806 1.0806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22294.36246109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.56726269 PAW double counting = 17265.07459579 -17120.53869472 entropy T*S EENTRO = 0.03324476 eigenvalues EBANDS = -2331.75935099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.23330507 eV energy without entropy = -384.26654982 energy(sigma->0) = -384.24438665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5525957E+00 (-0.8819404E-01) number of electron 184.0000035 magnetization augmentation part 6.1780419 magnetization Broyden mixing: rms(total) = 0.13194E+00 rms(broyden)= 0.13160E+00 rms(prec ) = 0.15152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 2.3177 1.0648 1.0648 0.7684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22378.71405316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84930971 PAW double counting = 18963.98046894 -18819.76290290 entropy T*S EENTRO = 0.04177713 eigenvalues EBANDS = -2250.82740757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68070937 eV energy without entropy = -383.72248650 energy(sigma->0) = -383.69463508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.4959252E-01 (-0.4824856E-01) number of electron 184.0000034 magnetization augmentation part 6.1681768 magnetization Broyden mixing: rms(total) = 0.82795E-01 rms(broyden)= 0.82468E-01 rms(prec ) = 0.99273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 2.2681 1.3832 1.0237 1.0237 0.5269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22392.90968131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21283598 PAW double counting = 19010.97071445 -18866.72367348 entropy T*S EENTRO = 0.03748812 eigenvalues EBANDS = -2236.97089909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63111685 eV energy without entropy = -383.66860497 energy(sigma->0) = -383.64361289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3054025E-01 (-0.2508572E-02) number of electron 184.0000035 magnetization augmentation part 6.1672801 magnetization Broyden mixing: rms(total) = 0.63141E-01 rms(broyden)= 0.63105E-01 rms(prec ) = 0.78616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 2.2065 1.6324 1.1330 1.1330 0.9564 0.6539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22407.27707406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45976540 PAW double counting = 19004.08913863 -18859.78166619 entropy T*S EENTRO = 0.04075066 eigenvalues EBANDS = -2222.88358954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60057660 eV energy without entropy = -383.64132726 energy(sigma->0) = -383.61416016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.2082763E-01 (-0.1429072E-01) number of electron 184.0000035 magnetization augmentation part 6.1650583 magnetization Broyden mixing: rms(total) = 0.66305E-01 rms(broyden)= 0.66072E-01 rms(prec ) = 0.77766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 2.3533 2.3533 1.1224 1.1224 0.8965 0.6189 0.6189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22426.46037494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80961526 PAW double counting = 18997.28681251 -18852.93121217 entropy T*S EENTRO = 0.03898769 eigenvalues EBANDS = -2204.07567580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57974897 eV energy without entropy = -383.61873666 energy(sigma->0) = -383.59274487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1593512E-01 (-0.6194943E-02) number of electron 184.0000035 magnetization augmentation part 6.1642870 magnetization Broyden mixing: rms(total) = 0.35591E-01 rms(broyden)= 0.35358E-01 rms(prec ) = 0.45224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 2.4816 2.4816 1.0698 1.0698 0.8724 0.8724 0.6520 0.6520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22441.13490224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02759951 PAW double counting = 18976.52346059 -18832.12228034 entropy T*S EENTRO = 0.04244436 eigenvalues EBANDS = -2189.65223423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56381385 eV energy without entropy = -383.60625822 energy(sigma->0) = -383.57796198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3721475E-02 (-0.5511550E-02) number of electron 184.0000034 magnetization augmentation part 6.1611872 magnetization Broyden mixing: rms(total) = 0.53493E-01 rms(broyden)= 0.53281E-01 rms(prec ) = 0.61907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1976 2.6310 2.6310 1.1057 1.1057 0.8049 0.8049 0.6408 0.6408 0.4134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22448.73912360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14349735 PAW double counting = 18970.76809906 -18826.35981942 entropy T*S EENTRO = 0.04011564 eigenvalues EBANDS = -2182.17240284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56753533 eV energy without entropy = -383.60765097 energy(sigma->0) = -383.58090721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) : 0.2752789E-02 (-0.1592476E-02) number of electron 184.0000035 magnetization augmentation part 6.1618490 magnetization Broyden mixing: rms(total) = 0.17233E-01 rms(broyden)= 0.16976E-01 rms(prec ) = 0.24885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2571 3.2432 2.4885 1.1309 1.1309 1.1516 0.8969 0.8969 0.7480 0.4422 0.4422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22455.25534401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22451507 PAW double counting = 18961.70762616 -18817.28584633 entropy T*S EENTRO = 0.04187913 eigenvalues EBANDS = -2175.74971103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56478254 eV energy without entropy = -383.60666167 energy(sigma->0) = -383.57874225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8921901E-02 (-0.6455076E-03) number of electron 184.0000034 magnetization augmentation part 6.1609869 magnetization Broyden mixing: rms(total) = 0.19728E-01 rms(broyden)= 0.19709E-01 rms(prec ) = 0.24381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 3.7148 2.4532 1.7843 1.0983 1.0983 0.8887 0.8887 0.7803 0.7302 0.4715 0.4715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22466.70730346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35620256 PAW double counting = 18951.57881010 -18807.14664437 entropy T*S EENTRO = 0.04146639 eigenvalues EBANDS = -2164.44833416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57370444 eV energy without entropy = -383.61517083 energy(sigma->0) = -383.58752657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1100411E-01 (-0.1336723E-02) number of electron 184.0000035 magnetization augmentation part 6.1601272 magnetization Broyden mixing: rms(total) = 0.17490E-01 rms(broyden)= 0.17359E-01 rms(prec ) = 0.20061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 4.3318 2.4774 1.8878 1.3624 1.0364 1.0364 1.0116 1.0116 0.6305 0.6305 0.4940 0.4940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22474.46158228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40832318 PAW double counting = 18942.14497135 -18797.71088465 entropy T*S EENTRO = 0.04414728 eigenvalues EBANDS = -2156.76178192 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58470855 eV energy without entropy = -383.62885583 energy(sigma->0) = -383.59942431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1097192E-01 (-0.8368006E-03) number of electron 184.0000035 magnetization augmentation part 6.1607797 magnetization Broyden mixing: rms(total) = 0.14451E-01 rms(broyden)= 0.14391E-01 rms(prec ) = 0.16582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 5.4011 2.5449 2.2147 1.5091 1.1184 1.1184 0.9094 0.9094 0.9244 0.6077 0.6077 0.4792 0.4792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22479.85588301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41823442 PAW double counting = 18932.50390144 -18788.06503817 entropy T*S EENTRO = 0.04611848 eigenvalues EBANDS = -2151.39511211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59568047 eV energy without entropy = -383.64179896 energy(sigma->0) = -383.61105330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6072221E-02 (-0.2214115E-03) number of electron 184.0000034 magnetization augmentation part 6.1600494 magnetization Broyden mixing: rms(total) = 0.80466E-02 rms(broyden)= 0.80385E-02 rms(prec ) = 0.93839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 5.5471 2.5913 2.4028 1.3006 1.1708 1.1708 0.9198 0.9198 0.7634 0.7634 0.6322 0.6322 0.4871 0.4871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22482.80550606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42708421 PAW double counting = 18931.91246941 -18787.47354466 entropy T*S EENTRO = 0.04730150 eigenvalues EBANDS = -2148.46165557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60175269 eV energy without entropy = -383.64905419 energy(sigma->0) = -383.61751986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2774061E-02 (-0.5528854E-04) number of electron 184.0000034 magnetization augmentation part 6.1602249 magnetization Broyden mixing: rms(total) = 0.59509E-02 rms(broyden)= 0.59463E-02 rms(prec ) = 0.72091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 5.6196 2.6066 2.4346 1.2452 1.2025 1.2025 0.9210 0.8608 0.8608 0.7499 0.7499 0.6275 0.6275 0.4843 0.4843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22483.57109901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42795010 PAW double counting = 18934.83519771 -18790.39676177 entropy T*S EENTRO = 0.04808457 eigenvalues EBANDS = -2147.69999683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60452675 eV energy without entropy = -383.65261132 energy(sigma->0) = -383.62055494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2084745E-02 (-0.1080710E-04) number of electron 184.0000034 magnetization augmentation part 6.1600678 magnetization Broyden mixing: rms(total) = 0.45141E-02 rms(broyden)= 0.45060E-02 rms(prec ) = 0.57433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 5.7000 2.6165 2.4299 1.2505 1.2050 1.2050 0.8409 0.8409 0.8249 0.8249 0.8231 0.6999 0.6999 0.4828 0.4828 0.5659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22484.07945135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42774222 PAW double counting = 18937.17320329 -18792.73494669 entropy T*S EENTRO = 0.04893326 eigenvalues EBANDS = -2147.19419071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60661150 eV energy without entropy = -383.65554476 energy(sigma->0) = -383.62292258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.8588127E-03 (-0.1082158E-04) number of electron 184.0000035 magnetization augmentation part 6.1600647 magnetization Broyden mixing: rms(total) = 0.50819E-02 rms(broyden)= 0.50794E-02 rms(prec ) = 0.63735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 5.7719 2.6647 2.4665 1.4830 1.2618 1.2618 0.9438 0.9438 1.1363 0.9491 0.9491 0.7584 0.7584 0.6222 0.6222 0.4846 0.4846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22484.30288335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42691870 PAW double counting = 18937.61857224 -18793.18029543 entropy T*S EENTRO = 0.04981380 eigenvalues EBANDS = -2146.97169476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60747031 eV energy without entropy = -383.65728411 energy(sigma->0) = -383.62407491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.8086057E-03 (-0.9036781E-05) number of electron 184.0000035 magnetization augmentation part 6.1599212 magnetization Broyden mixing: rms(total) = 0.52307E-02 rms(broyden)= 0.52286E-02 rms(prec ) = 0.63846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 5.9655 3.1357 2.7499 2.4132 1.2802 1.2802 1.2307 1.0572 1.0572 0.9266 0.9266 0.8212 0.8212 0.6160 0.6160 0.4852 0.4852 0.4461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22484.10367273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42840679 PAW double counting = 18937.31081050 -18792.87291135 entropy T*S EENTRO = 0.04853457 eigenvalues EBANDS = -2147.16992797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60666170 eV energy without entropy = -383.65519627 energy(sigma->0) = -383.62283989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.2318473E-03 (-0.5287813E-04) number of electron 184.0000035 magnetization augmentation part 6.1598052 magnetization Broyden mixing: rms(total) = 0.47021E-02 rms(broyden)= 0.46928E-02 rms(prec ) = 0.56396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 6.1506 4.4630 2.8520 2.3888 1.4302 1.1552 1.1552 1.2142 1.2142 0.8659 0.8659 0.9148 0.9148 0.4848 0.4848 0.6188 0.6188 0.5993 0.5993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22483.97763961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42730013 PAW double counting = 18936.94209485 -18792.50363195 entropy T*S EENTRO = 0.04622630 eigenvalues EBANDS = -2147.29334176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60689355 eV energy without entropy = -383.65311986 energy(sigma->0) = -383.62230232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.1505394E-02 (-0.8214877E-04) number of electron 184.0000035 magnetization augmentation part 6.1598950 magnetization Broyden mixing: rms(total) = 0.39756E-02 rms(broyden)= 0.39602E-02 rms(prec ) = 0.47398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 6.1564 4.6873 2.8550 2.3887 1.4148 1.1641 1.1641 1.2157 1.2157 0.8654 0.8654 0.9070 0.9070 0.6173 0.6173 0.4846 0.4846 0.5887 0.5887 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22483.73205179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42166068 PAW double counting = 18936.98393044 -18792.54461905 entropy T*S EENTRO = 0.04371184 eigenvalues EBANDS = -2147.53312955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60839895 eV energy without entropy = -383.65211078 energy(sigma->0) = -383.62296956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2074582E-03 (-0.3717452E-04) number of electron 184.0000034 magnetization augmentation part 6.1599415 magnetization Broyden mixing: rms(total) = 0.43756E-02 rms(broyden)= 0.43737E-02 rms(prec ) = 0.51394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 6.2522 5.7946 2.9128 2.4168 1.4739 1.1541 1.1541 1.2016 1.2016 0.8940 0.8940 0.8398 0.8398 0.5794 0.5794 0.6942 0.5961 0.5961 0.4850 0.4850 0.4695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22483.61037171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42081243 PAW double counting = 18936.71043762 -18792.27102826 entropy T*S EENTRO = 0.04318250 eigenvalues EBANDS = -2147.65373748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60860640 eV energy without entropy = -383.65178891 energy(sigma->0) = -383.62300057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3766575E-03 (-0.1801112E-04) number of electron 184.0000034 magnetization augmentation part 6.1599587 magnetization Broyden mixing: rms(total) = 0.49637E-02 rms(broyden)= 0.49614E-02 rms(prec ) = 0.57053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 6.2922 3.1883 3.1883 2.8653 2.4597 1.4550 1.2030 1.2030 1.1255 1.1255 0.9008 0.9008 0.9001 0.9001 0.6498 0.6498 0.7394 0.6087 0.6087 0.4849 0.4849 0.4491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22483.34456832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41952163 PAW double counting = 18937.30025269 -18792.86070864 entropy T*S EENTRO = 0.04185382 eigenvalues EBANDS = -2147.91743272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60898306 eV energy without entropy = -383.65083688 energy(sigma->0) = -383.62293433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.6201273E-03 (-0.1863096E-03) number of electron 184.0000034 magnetization augmentation part 6.1601248 magnetization Broyden mixing: rms(total) = 0.72282E-02 rms(broyden)= 0.72014E-02 rms(prec ) = 0.81069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5697 6.6384 6.2991 3.0557 2.3927 1.6361 1.6361 1.1629 1.1629 1.3999 1.0374 1.0374 1.0829 1.0829 0.8626 0.8626 0.7139 0.7139 0.7134 0.6083 0.6083 0.4849 0.4849 0.4268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22484.75666640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42390649 PAW double counting = 18938.97207550 -18794.53355299 entropy T*S EENTRO = 0.04819194 eigenvalues EBANDS = -2146.51565622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60960319 eV energy without entropy = -383.65779513 energy(sigma->0) = -383.62566717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.4129501E-02 (-0.2188833E-03) number of electron 184.0000034 magnetization augmentation part 6.1600251 magnetization Broyden mixing: rms(total) = 0.53225E-02 rms(broyden)= 0.52897E-02 rms(prec ) = 0.58338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6746 8.2128 7.2680 3.5188 2.2885 1.9123 1.1973 1.1973 1.7041 1.0771 1.0771 1.2699 1.1189 1.1189 0.8929 0.8929 0.7220 0.7220 0.4849 0.4849 0.6885 0.6885 0.6163 0.6163 0.4206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22483.67199945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41072149 PAW double counting = 18938.77850569 -18794.33784714 entropy T*S EENTRO = 0.04140728 eigenvalues EBANDS = -2147.58661904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61373269 eV energy without entropy = -383.65513997 energy(sigma->0) = -383.62753512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2864044E-02 (-0.3215375E-03) number of electron 184.0000034 magnetization augmentation part 6.1599137 magnetization Broyden mixing: rms(total) = 0.94637E-02 rms(broyden)= 0.94597E-02 rms(prec ) = 0.10281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 9.7434 7.4016 3.6971 2.2475 2.0341 2.0341 1.1366 1.1366 1.1024 1.1024 1.2361 1.0684 1.0684 0.9101 0.9101 0.7332 0.7332 0.7761 0.6156 0.6156 0.4849 0.4849 0.5354 0.4030 0.4030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22483.15950288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40366384 PAW double counting = 18939.20987573 -18794.76816721 entropy T*S EENTRO = 0.03957230 eigenvalues EBANDS = -2148.09413699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61659673 eV energy without entropy = -383.65616904 energy(sigma->0) = -383.62978750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.2096660E-02 (-0.2681470E-03) number of electron 184.0000035 magnetization augmentation part 6.1598740 magnetization Broyden mixing: rms(total) = 0.15984E-01 rms(broyden)= 0.15982E-01 rms(prec ) = 0.17395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6096 8.6439 7.4281 3.6590 2.3151 1.9468 1.9468 1.1590 1.1590 1.2743 1.0949 1.0949 1.0685 1.0685 0.9164 0.9164 0.7375 0.7375 0.7664 0.6170 0.6170 0.4850 0.4850 0.5278 0.5278 0.4381 0.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22482.27024858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39792143 PAW double counting = 18938.50356457 -18794.06066491 entropy T*S EENTRO = 0.03858562 eigenvalues EBANDS = -2148.97995001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61869339 eV energy without entropy = -383.65727901 energy(sigma->0) = -383.63155527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) : 0.7214465E-03 (-0.1327877E-03) number of electron 184.0000035 magnetization augmentation part 6.1603689 magnetization Broyden mixing: rms(total) = 0.16275E-01 rms(broyden)= 0.16274E-01 rms(prec ) = 0.17409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5902 8.9181 7.4782 3.7139 2.1375 2.1375 1.9729 1.3416 1.3416 1.2321 0.9455 0.9455 1.0414 1.0414 0.9407 0.9407 0.3819 0.8373 0.7487 0.7487 0.6140 0.6140 0.4849 0.4849 0.5494 0.5494 0.4068 0.3858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22482.77994479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40007013 PAW double counting = 18939.32193066 -18794.87952936 entropy T*S EENTRO = 0.03902716 eigenvalues EBANDS = -2148.47162423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61797195 eV energy without entropy = -383.65699910 energy(sigma->0) = -383.63098100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.6810832E-03 (-0.8917358E-05) number of electron 184.0000035 magnetization augmentation part 6.1602301 magnetization Broyden mixing: rms(total) = 0.15790E-01 rms(broyden)= 0.15790E-01 rms(prec ) = 0.17049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5693 9.2999 7.4729 3.7203 2.1643 2.1643 1.9699 1.4249 1.4249 0.5120 1.2292 0.8419 0.8419 1.0321 1.0321 0.9400 0.9400 0.8312 0.7446 0.7446 0.6146 0.6146 0.5164 0.5164 0.4848 0.4848 0.4309 0.4732 0.4732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22482.48446746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39861863 PAW double counting = 18939.46664042 -18795.02439542 entropy T*S EENTRO = 0.03877796 eigenvalues EBANDS = -2148.76592565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61865303 eV energy without entropy = -383.65743099 energy(sigma->0) = -383.63157902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4779159E-03 (-0.6868440E-05) number of electron 184.0000035 magnetization augmentation part 6.1600791 magnetization Broyden mixing: rms(total) = 0.15677E-01 rms(broyden)= 0.15677E-01 rms(prec ) = 0.17054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5613 8.5882 7.5180 3.8303 2.3434 2.3434 1.4653 1.4653 0.7931 1.4332 1.4332 0.8008 0.8008 1.0214 1.0214 1.0535 1.0535 0.8902 0.8902 0.8372 0.7271 0.7271 0.6115 0.6115 0.5793 0.5793 0.4849 0.4849 0.4449 0.4449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22482.30609452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39864825 PAW double counting = 18940.15718179 -18795.71549733 entropy T*S EENTRO = 0.03866839 eigenvalues EBANDS = -2148.94413602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61913095 eV energy without entropy = -383.65779934 energy(sigma->0) = -383.63202041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3766364E-03 (-0.2932165E-04) number of electron 184.0000035 magnetization augmentation part 6.1598912 magnetization Broyden mixing: rms(total) = 0.12922E-01 rms(broyden)= 0.12921E-01 rms(prec ) = 0.14090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 7.5372 7.5340 3.9181 2.3173 2.3173 1.5544 1.5544 0.9581 1.3665 1.3665 0.9386 0.9386 1.0985 1.0985 1.0266 1.0266 0.8860 0.8860 0.8245 0.7645 0.7645 0.6161 0.6161 0.5701 0.5701 0.4849 0.4849 0.5196 0.5196 0.4500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22482.73072717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40102105 PAW double counting = 18942.31289871 -18797.87295231 entropy T*S EENTRO = 0.03910216 eigenvalues EBANDS = -2148.52019523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61875431 eV energy without entropy = -383.65785647 energy(sigma->0) = -383.63178836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) : 0.6881673E-03 (-0.1509063E-03) number of electron 184.0000035 magnetization augmentation part 6.1595779 magnetization Broyden mixing: rms(total) = 0.78470E-02 rms(broyden)= 0.78450E-02 rms(prec ) = 0.86377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 7.5707 6.9656 3.9112 2.3414 2.3414 1.0186 1.4479 1.4479 1.3879 1.3879 1.0092 1.0092 1.0606 1.0606 0.9972 0.9972 0.8690 0.8690 0.7964 0.7964 0.8536 0.5997 0.5997 0.4849 0.4849 0.6209 0.6209 0.6005 0.6005 0.4517 0.4517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22483.39171677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40507716 PAW double counting = 18944.96641728 -18800.52849819 entropy T*S EENTRO = 0.04016104 eigenvalues EBANDS = -2147.86160515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61806614 eV energy without entropy = -383.65822719 energy(sigma->0) = -383.63145316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1486935E-03 (-0.1037282E-03) number of electron 184.0000035 magnetization augmentation part 6.1594919 magnetization Broyden mixing: rms(total) = 0.53930E-02 rms(broyden)= 0.53914E-02 rms(prec ) = 0.59843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4311 7.5639 6.7246 3.9309 2.3564 2.3564 1.0409 1.4197 1.4197 1.3865 1.3865 1.0279 1.0279 1.0443 1.0443 1.0031 1.0031 0.8088 0.8088 0.9090 0.8381 0.8381 0.6356 0.6356 0.6142 0.6142 0.6192 0.6192 0.4849 0.4849 0.4484 0.4484 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22483.75078896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40594084 PAW double counting = 18945.13478640 -18800.69692014 entropy T*S EENTRO = 0.04100893 eigenvalues EBANDS = -2147.50404300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61791745 eV energy without entropy = -383.65892638 energy(sigma->0) = -383.63158709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.6072594E-05 (-0.2173582E-04) number of electron 184.0000035 magnetization augmentation part 6.1594598 magnetization Broyden mixing: rms(total) = 0.55687E-02 rms(broyden)= 0.55679E-02 rms(prec ) = 0.60773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 7.6431 6.1162 3.9755 2.4034 2.4034 1.6243 1.6243 1.0943 1.2688 1.2688 1.3431 1.3431 0.9145 0.9145 0.9293 0.9293 1.0278 1.0278 1.0296 0.8117 0.8117 0.6833 0.6833 0.6438 0.6169 0.6169 0.4849 0.4849 0.5321 0.5321 0.4330 0.4330 0.3529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22483.85855084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40574873 PAW double counting = 18944.99004556 -18800.55201771 entropy T*S EENTRO = 0.04131524 eigenvalues EBANDS = -2147.39656298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61792352 eV energy without entropy = -383.65923876 energy(sigma->0) = -383.63169527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1911517E-04 (-0.2960774E-04) number of electron 184.0000035 magnetization augmentation part 6.1594548 magnetization Broyden mixing: rms(total) = 0.49193E-02 rms(broyden)= 0.49170E-02 rms(prec ) = 0.53734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 7.8870 3.8277 4.4026 2.7661 2.7661 2.4786 2.4786 1.1594 1.5068 0.9362 0.9362 1.3451 1.3451 1.0670 1.0670 1.1004 1.1004 0.9466 0.9466 0.8956 0.8189 0.8189 0.7136 0.6733 0.6733 0.6121 0.6121 0.4849 0.4849 0.5462 0.5462 0.4415 0.4415 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22484.38244777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40751361 PAW double counting = 18945.05861416 -18800.62060759 entropy T*S EENTRO = 0.04303608 eigenvalues EBANDS = -2146.87614961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61794264 eV energy without entropy = -383.66097872 energy(sigma->0) = -383.63228800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.7561920E-03 (-0.3563061E-03) number of electron 184.0000035 magnetization augmentation part 6.1599621 magnetization Broyden mixing: rms(total) = 0.91374E-02 rms(broyden)= 0.90818E-02 rms(prec ) = 0.10127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 7.9674 4.4222 3.5939 2.8020 2.8020 2.4913 2.4913 1.1661 1.6389 1.3452 1.3452 0.9410 0.9410 1.0167 1.0167 1.1166 1.1166 0.9436 0.9436 0.8417 0.8417 0.7735 0.7735 0.6698 0.6698 0.6135 0.6135 0.4849 0.4849 0.5246 0.5246 0.4176 0.4080 0.4080 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22485.89222680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41110099 PAW double counting = 18945.10793565 -18800.67020722 entropy T*S EENTRO = 0.05134594 eigenvalues EBANDS = -2145.37723349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61718644 eV energy without entropy = -383.66853239 energy(sigma->0) = -383.63430176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2142906E-03 (-0.4027514E-03) number of electron 184.0000035 magnetization augmentation part 6.1599487 magnetization Broyden mixing: rms(total) = 0.88234E-02 rms(broyden)= 0.88077E-02 rms(prec ) = 0.98872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 8.0372 4.4270 3.6963 2.6520 2.6520 2.5125 2.5125 1.1648 1.5461 1.2915 1.2915 0.9404 0.9404 1.1788 1.1788 1.0259 1.0259 0.9221 0.9221 0.8406 0.8406 0.7986 0.7986 0.6728 0.6728 0.6131 0.6131 0.4849 0.4849 0.5365 0.5365 0.4330 0.4330 0.2339 0.2339 0.3206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22486.29560338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41369210 PAW double counting = 18946.30111708 -18801.86463131 entropy T*S EENTRO = 0.05361046 eigenvalues EBANDS = -2144.97725559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61697215 eV energy without entropy = -383.67058261 energy(sigma->0) = -383.63484231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1093925E-03 (-0.3624657E-04) number of electron 184.0000035 magnetization augmentation part 6.1595813 magnetization Broyden mixing: rms(total) = 0.91928E-02 rms(broyden)= 0.91920E-02 rms(prec ) = 0.10145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 8.0391 3.7030 4.4269 2.6485 2.6485 2.5120 2.5120 1.1649 1.5303 1.2843 1.2843 0.9404 0.9404 1.1860 1.1860 1.0269 1.0269 0.9319 0.9319 0.8389 0.8389 0.7900 0.7900 0.6744 0.6744 0.6131 0.6131 0.4849 0.4849 0.5375 0.5375 0.4330 0.4330 0.2167 0.2167 0.0606 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22486.19113313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41361152 PAW double counting = 18946.49307026 -18802.05676594 entropy T*S EENTRO = 0.05306526 eigenvalues EBANDS = -2145.08102799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61708155 eV energy without entropy = -383.67014680 energy(sigma->0) = -383.63476997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) : 0.3087665E-05 (-0.1380565E-05) number of electron 184.0000035 magnetization augmentation part 6.1595813 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.51039289 -Hartree energ DENC = -22486.18523423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41359379 PAW double counting = 18946.49064008 -18802.05431979 entropy T*S EENTRO = 0.05302609 eigenvalues EBANDS = -2145.08688288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61707846 eV energy without entropy = -383.67010455 energy(sigma->0) = -383.63475382 -------------------------------------------------------------------------------------------------------- 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 -57.0947 2 -57.1619 3 -57.2324 4 -58.0016 5 -57.8977 6 -58.3351 7 -92.7886 8 -92.8501 9 -93.1368 10 -92.9698 11 -92.9417 12 -93.6104 13 -93.9260 14 -93.4206 15 -93.0364 16 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0.6260 0.00000 115 0.7066 0.00000 116 0.7172 0.00000 117 0.7352 0.00000 118 0.7722 0.00000 119 0.8101 0.00000 120 0.8563 0.00000 121 0.8823 0.00000 122 0.9093 0.00000 123 0.9475 0.00000 124 0.9531 0.00000 125 0.9840 0.00000 126 1.0175 0.00000 127 1.0343 0.00000 128 1.0655 0.00000 129 1.0776 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 10.150 13.497 0.001 -0.003 -0.001 -0.002 0.010 0.005 13.497 17.946 0.001 -0.004 -0.002 -0.003 0.013 0.006 0.001 0.001 -4.291 -0.002 0.001 8.396 0.004 -0.002 -0.003 -0.004 -0.002 -4.286 -0.002 0.004 8.387 0.004 -0.001 -0.002 0.001 -0.002 -4.284 -0.002 0.004 8.383 -0.002 -0.003 8.396 0.004 -0.002 -18.561 -0.008 0.004 0.010 0.013 0.004 8.387 0.004 -0.008 -18.545 -0.007 0.005 0.006 -0.002 0.004 8.383 0.004 -0.007 -18.538 total augmentation occupancy for first ion, spin component: 1 7.308 -3.105 0.056 -0.172 -0.100 0.008 -0.027 -0.016 -3.105 1.344 -0.041 0.140 0.076 -0.004 0.015 0.009 0.056 -0.041 1.593 -0.005 0.003 0.140 0.004 -0.003 -0.172 0.140 -0.005 1.607 -0.014 0.004 0.130 0.003 -0.100 0.076 0.003 -0.014 1.605 -0.003 0.003 0.126 0.008 -0.004 0.140 0.004 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.004 0.130 0.003 0.001 0.011 0.000 -0.016 0.009 -0.003 0.003 0.126 -0.000 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 4688.58335 5599.77610 5852.13854 1741.65686 964.67076 -2187.48202 Hartree 6437.14769 7672.14475 8379.40837 1478.29048 792.99788 -2005.64908 E(xc) -723.16308 -723.92216 -725.17317 0.70801 0.40735 -0.20144 Local -13059.81102-15249.24348-16267.70785 -3194.62559 -1729.94219 4197.38512 n-local -65.57002 -62.75094 -66.42167 0.54178 0.50216 0.52515 augment 8.20702 9.77570 13.52489 -1.32285 -1.12546 -0.11946 Kinetic 2692.13393 2730.22310 2789.91145 -24.02886 -27.54464 -4.52205 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.7093824 -11.2341894 -11.5566969 1.2198304 -0.0341404 -0.0637742 in kB -1.7284614 -1.9999071 -2.0573197 0.2171538 -0.0060777 -0.0113531 external PRESSURE = -1.9285627 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 ----------------------------------------------------------------------------------------------- 0.117E+03 -.315E+02 0.113E+03 -.116E+03 0.309E+02 -.110E+03 -.138E+01 0.678E+00 -.316E+01 0.689E-02 0.298E-02 -.992E-01 0.129E+00 0.156E+03 -.763E+02 -.128E+01 -.152E+03 0.753E+02 0.112E+01 -.307E+01 0.936E+00 -.912E-02 -.126E+00 0.225E-01 0.296E+02 0.132E+03 0.275E+02 -.310E+02 -.130E+03 -.270E+02 0.131E+01 -.264E+01 -.480E+00 0.480E-01 -.351E-01 -.283E-01 -.188E+03 -.188E+02 0.551E+02 0.185E+03 0.190E+02 -.529E+02 0.288E+01 -.168E+00 -.218E+01 0.111E-01 -.132E-02 -.328E-02 -.111E+03 0.544E+02 -.176E+03 0.110E+03 -.535E+02 0.173E+03 0.684E+00 -.827E+00 0.273E+01 0.165E-01 -.698E-02 -.135E-02 -.126E+03 -.968E+02 -.138E+03 0.125E+03 0.962E+02 0.136E+03 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----------------------------------------------------------------------------------------------- -.103E+03 -.550E+02 0.648E+01 -.441E-12 0.156E-12 -.711E-13 0.104E+03 0.557E+02 -.625E+01 -.378E+00 -.589E+00 -.239E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96599 11.31985 6.19163 0.021821 0.006644 -0.001627 10.84047 9.08540 8.36780 -0.041204 0.026425 -0.020960 13.72240 9.90398 5.90228 -0.005254 -0.006132 0.009894 18.77184 12.53400 5.25565 0.029803 0.002786 0.002020 17.79267 10.64328 7.54358 -0.003914 0.007673 0.000043 19.12670 14.64131 7.56469 0.014043 0.000028 0.000725 10.27308 10.78965 7.84761 0.134810 0.009158 0.025107 12.81342 11.52618 6.12350 -0.039622 0.004668 0.011386 7.11351 10.84688 8.35941 0.124922 0.037353 -0.050735 5.85136 9.11721 10.48424 0.022543 -0.029380 0.037960 6.54051 7.92909 7.74629 0.010848 -0.029422 -0.010000 17.48259 11.28979 5.81958 -0.012652 -0.003227 -0.017061 18.58887 14.30141 5.80630 0.016126 0.014287 -0.008693 17.28770 8.78589 3.71912 -0.007206 0.005942 -0.012043 16.35432 6.09844 4.71748 -0.031284 -0.037437 -0.068579 19.30066 6.71713 4.74335 -0.041376 -0.002064 0.016540 10.66997 11.92240 8.98807 0.040588 0.022380 0.004736 8.62656 10.75989 7.73923 -0.255509 -0.013652 0.048017 13.20463 12.23648 7.60214 -0.009239 -0.046274 0.029252 13.18680 12.57181 4.88323 -0.028864 -0.068295 -0.029116 16.00738 12.06946 5.74105 0.052413 -0.030481 0.013041 17.47978 9.99932 4.81040 -0.028535 0.069659 0.024150 16.94165 14.60258 5.63548 0.050343 0.012160 0.004823 19.41165 15.29126 4.75626 0.023185 0.033895 -0.010006 6.52520 9.28318 8.87241 -0.005309 0.000505 -0.003231 6.35740 8.35269 6.08935 0.003262 0.010319 0.009160 4.33694 9.89615 10.78968 0.008796 0.007531 -0.020427 17.66285 7.22484 4.36545 0.031638 0.015698 0.016826 20.53133 7.64029 3.97630 0.030167 0.021355 -0.079690 15.63942 5.23620 3.40886 0.024485 0.056219 0.143019 10.67579 10.60601 5.40320 -0.026534 -0.009105 -0.010787 10.50799 12.28965 5.93163 -0.025752 0.002058 0.000089 11.56631 12.29119 8.84176 -0.056593 -0.030404 0.002280 10.58117 8.31302 7.62815 -0.000780 -0.015888 0.000264 10.36958 8.80771 9.32277 -0.007130 -0.014621 0.014560 11.93002 9.06000 8.51752 0.007208 -0.000418 0.006951 14.80063 10.09283 5.85917 -0.010126 -0.053487 0.005326 13.44152 9.41869 4.95651 -0.070413 -0.030205 -0.015936 13.53540 9.19673 6.72158 -0.076750 -0.026068 0.017301 14.13429 12.50132 7.70043 0.011340 -0.044883 -0.014235 14.13793 12.55499 4.67255 0.025399 -0.053623 -0.038474 7.06226 11.72946 9.56355 -0.006587 0.007771 0.011368 6.24581 11.40800 7.28585 -0.015983 -0.000601 -0.003899 5.65034 7.65564 10.69895 0.004572 0.004026 -0.003639 6.79676 9.70130 11.47548 0.008448 0.003255 -0.010168 7.83824 7.19685 7.83388 -0.002136 0.004853 0.005216 5.41146 7.03800 8.14638 -0.002350 0.008923 -0.004185 7.16790 8.64766 5.55030 0.002914 -0.000771 -0.004832 5.51796 8.82260 5.75905 -0.007377 0.008272 -0.005921 4.31415 10.88917 11.01207 0.001981 0.006632 0.003359 3.49664 9.62156 10.28491 -0.005074 -0.005153 -0.001229 19.77508 12.17063 5.53385 0.036360 0.027730 -0.031980 18.73228 12.54748 4.15101 0.039171 0.004400 0.010982 16.11878 13.04936 5.67912 0.049211 0.063518 -0.001484 18.75375 10.10825 7.59225 -0.008943 0.000104 0.013598 17.00335 9.93639 7.84286 0.002401 0.015681 -0.017741 17.81548 11.45450 8.28704 0.003348 0.000500 0.002466 18.96852 15.69686 7.83636 0.001897 0.001955 0.004288 20.19422 14.41278 7.70460 0.006981 -0.000201 0.014369 18.55663 14.03018 8.28055 0.000615 -0.001274 -0.005366 16.61916 15.51609 5.58835 0.006811 0.000350 -0.003421 19.95139 16.00299 5.13200 0.008190 0.018129 -0.008592 15.85857 8.74494 3.28656 0.011269 0.007828 0.006652 18.16594 9.10604 2.55629 -0.009850 0.001580 0.015576 16.95284 5.08242 5.63421 -0.001021 0.006009 0.002740 15.24999 6.85763 5.36585 -0.006668 0.004608 0.002218 19.57942 6.83871 6.20621 0.001425 0.002779 -0.000810 19.41646 5.28842 4.32096 -0.002325 0.012450 0.001938 20.93266 8.45518 4.42983 0.003974 0.004823 0.008309 20.62201 7.69896 2.96450 -0.012116 -0.005187 0.056338 14.97027 5.69745 2.79943 -0.038189 0.017717 -0.044429 16.16107 4.52502 2.90531 0.029358 -0.042383 -0.043590 ----------------------------------------------------------------------------------- total drift: 0.036789 0.028170 -0.014216 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6170784589 eV energy without entropy= -383.6701045501 energy(sigma->0) = -383.63475382 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.499 0.013 2.183 2 0.672 1.506 0.017 2.195 3 0.673 1.508 0.017 2.198 4 0.671 1.495 0.013 2.180 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.194 7 0.667 0.962 0.336 1.965 8 0.673 0.960 0.314 1.948 9 0.673 0.965 0.274 1.912 10 0.679 0.981 0.235 1.895 11 0.680 0.980 0.236 1.895 12 0.664 0.957 0.335 1.956 13 0.672 0.959 0.317 1.949 14 0.671 0.964 0.277 1.912 15 0.678 0.981 0.236 1.895 16 0.679 0.979 0.239 1.896 17 1.244 2.951 0.011 4.205 18 1.233 2.980 0.004 4.218 19 1.244 2.945 0.010 4.198 20 1.247 2.940 0.011 4.198 21 1.244 2.950 0.010 4.204 22 1.230 2.988 0.004 4.222 23 1.239 2.959 0.009 4.208 24 1.245 2.945 0.011 4.201 25 0.977 2.185 0.006 3.168 26 0.962 2.238 0.014 3.214 27 0.965 2.227 0.014 3.206 28 0.974 2.197 0.006 3.177 29 0.959 2.244 0.013 3.216 30 0.962 2.238 0.014 3.214 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 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 0.160 54 0.145 0.006 0.000 0.152 55 0.161 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 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 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 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.09 55.80 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508462. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 338.912 User time (sec): 331.986 System time (sec): 6.926 Elapsed time (sec): 339.027 Maximum memory used (kb): 2973648. Average memory used (kb): N/A Minor page faults: 296459 Major page faults: 0 Voluntary context switches: 4010