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 2025.07.25 20:33:51 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Optical_PFA2PTFE6_geofrom1012 PREC = Accurate 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 = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.72 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE O 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 F 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 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 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 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06 0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06 1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06 1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-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 1.46 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06 0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06 1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06 1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-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 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06 0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06 1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06 1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06 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 1.34 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06 0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06 1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-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 F 08Apr2002 : energy of atom 2 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: Optical_PFA2PTFE6_geofrom1012 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 0.375 0.563 0.853- 20 1.36 19 1.37 2 1.58 5 1.69 2 0.246 0.665 0.912- 57 1.09 21 1.36 55 1.44 1 1.58 3 0.311 0.704 0.171- 23 1.35 24 1.36 55 1.36 22 1.37 4 0.271 0.454 0.584- 26 1.36 25 1.37 5 1.56 8 1.58 5 0.391 0.447 0.707- 27 1.36 56 1.41 4 1.56 1 1.69 6 0.491 0.189 0.705- 28 1.35 30 1.35 29 1.35 56 1.39 7 0.095 0.287 0.757- 31 1.35 32 1.37 10 1.58 8 1.59 8 0.139 0.339 0.594- 34 1.35 33 1.36 4 1.58 7 1.59 9 0.878 0.399 0.943- 36 1.36 35 1.37 12 1.60 10 1.64 10 0.932 0.277 0.820- 38 1.34 37 1.37 7 1.58 9 1.64 11 0.818 0.684 0.816- 39 1.36 40 1.36 12 1.57 14 1.58 12 0.784 0.546 0.916- 42 1.35 41 1.37 11 1.57 9 1.60 13 0.721 0.726 0.529- 44 1.35 43 1.36 16 1.55 14 1.57 14 0.823 0.648 0.645- 46 1.36 45 1.36 13 1.57 11 1.58 15 0.924 0.906 0.407- 48 1.36 47 1.37 18 1.54 16 1.55 16 0.770 0.882 0.479- 50 1.36 49 1.37 13 1.55 15 1.55 17 0.835 0.088 0.189- 58 1.09 52 1.36 51 1.37 18 1.53 18 0.933 0.054 0.322- 54 1.37 53 1.38 17 1.53 15 1.54 19 0.409 0.478 0.974- 1 1.37 20 0.479 0.669 0.828- 1 1.36 21 0.213 0.766 0.805- 2 1.36 22 0.208 0.596 0.200- 3 1.37 23 0.287 0.818 0.264- 3 1.35 24 0.447 0.648 0.203- 3 1.36 25 0.336 0.425 0.451- 4 1.37 26 0.222 0.596 0.576- 4 1.36 27 0.516 0.490 0.636- 5 1.36 28 0.560 0.222 0.577- 6 1.35 29 0.406 0.069 0.680- 6 1.35 30 0.591 0.149 0.809- 6 1.35 31 0.152 0.150 0.775- 7 1.35 32 0.165 0.383 0.853- 7 1.37 33 0.186 0.216 0.522- 8 1.36 34 0.025 0.399 0.519- 8 1.35 35 0.774 0.321 0.021- 9 1.37 36 0.989 0.430 0.039- 9 1.36 37 0.932 0.149 0.901- 10 1.37 38 0.835 0.257 0.710- 10 1.34 39 0.717 0.791 0.846- 11 1.36 40 0.951 0.739 0.861- 11 1.36 41 0.768 0.604 0.055- 12 1.37 42 0.653 0.488 0.872- 12 1.35 43 0.715 0.635 0.410- 13 1.36 44 0.581 0.746 0.580- 13 1.35 45 0.795 0.501 0.632- 14 1.36 46 0.965 0.670 0.600- 14 1.36 47 0.030 0.916 0.515- 15 1.37 48 0.958 0.791 0.316- 15 1.36 49 0.760 0.973 0.600- 16 1.37 50 0.665 0.923 0.378- 16 1.36 51 0.813 0.964 0.105- 17 1.37 52 0.701 0.147 0.226- 17 1.36 53 0.075 0.065 0.270- 18 1.38 54 0.910 0.165 0.423- 18 1.37 55 0.303 0.755 0.029- 3 1.36 2 1.44 56 0.407 0.303 0.764- 6 1.39 5 1.41 57 0.147 0.606 0.951- 2 1.09 58 0.896 0.170 0.126- 17 1.09 LATTYP: Found a simple cubic cell. ALAT = 9.0396103300 Lattice vectors: A1 = ( 9.0396103300, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.0396103300, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 9.0396103300) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 738.6677 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 position of ions in fractional coordinates (direct lattice) 0.375067750 0.563257070 0.853110120 0.245526780 0.664590140 0.911926760 0.310764760 0.703562720 0.171132510 0.270966650 0.454159030 0.584078990 0.391120200 0.447262370 0.707050850 0.491346670 0.188795140 0.705216510 0.095193420 0.287488700 0.757123540 0.139213390 0.338977300 0.594361770 0.877719560 0.398737750 0.942697620 0.931952980 0.276589250 0.819836190 0.818071090 0.684075180 0.816297060 0.783824760 0.545896710 0.916090850 0.720790090 0.726448340 0.529390550 0.823423570 0.647843470 0.645250920 0.924401230 0.906458900 0.407206540 0.769942510 0.882482450 0.478607280 0.834701100 0.088146380 0.188924570 0.933020620 0.054285860 0.322364990 0.409416320 0.477973990 0.974024130 0.479091860 0.668934280 0.828323820 0.213370380 0.765945220 0.805457520 0.208358120 0.596210500 0.199521250 0.286945820 0.817763540 0.263671900 0.446909780 0.648322190 0.202916150 0.336252040 0.424575820 0.451007640 0.221976960 0.595876850 0.575842740 0.516347110 0.489768310 0.636147500 0.559919210 0.222219870 0.577383890 0.406169350 0.068702110 0.679546840 0.591355440 0.148812780 0.808757360 0.152394350 0.150459170 0.774586110 0.164717910 0.382683790 0.853238140 0.185640990 0.216147930 0.521550260 0.025352080 0.399124160 0.518619770 0.774098880 0.321270990 0.021439780 0.989198750 0.430039720 0.039254730 0.932428940 0.148649390 0.900941320 0.835017720 0.256881360 0.709832360 0.716641430 0.790515540 0.845584410 0.950824270 0.738569720 0.860786350 0.767892350 0.603562180 0.055300330 0.653336670 0.487585360 0.871753580 0.715131510 0.634816240 0.409602410 0.581182860 0.745853170 0.579760660 0.794795740 0.500806090 0.632271530 0.965077140 0.669972360 0.600328120 0.029789510 0.916365670 0.515350380 0.958343950 0.791428820 0.316150940 0.759966210 0.972592480 0.599959430 0.664682310 0.923113240 0.378346590 0.813150750 0.963896890 0.104874390 0.700708630 0.146767770 0.225848260 0.075409440 0.065418120 0.269879730 0.909993950 0.164965190 0.422782530 0.303100010 0.754780590 0.029346310 0.407266040 0.302820840 0.763721380 0.147058550 0.606097840 0.951240010 0.896258290 0.169630650 0.125754940 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.055312119 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.055312119 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.055312119 0.000000000 0.000000000 0.500000000 Length of vectors 0.055312119 0.055312119 0.055312119 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.055312 0.000000 0.000000 1.000000 0.000000 0.055312 0.000000 1.000000 0.000000 0.000000 0.055312 1.000000 0.055312 0.055312 0.000000 1.000000 0.000000 0.055312 0.055312 1.000000 0.055312 0.000000 0.055312 1.000000 0.055312 0.055312 0.055312 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 58 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 216000 max r-space proj IRMAX = 4255 max aug-charges IRDMAX= 3993 dimension x,y,z NGX = 60 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120 support grid NGXF= 120 NGYF= 120 NGZF= 120 ions per type = 18 36 2 2 NGX,Y,Z is equivalent to a cutoff of 11.03, 11.03, 11.03 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.07, 22.07, 22.07 a.u. SYSTEM = Optical_PFA2PTFE6_geofrom1012 POSCAR = Optical_PFA2PTFE6_geofrom1012 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura 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. 14.74 14.74 14.74*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; 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 = -0.00025 -0.00025 -0.00025 -0.00025 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= -0.187E-26a.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 19.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.72 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 338.0000 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 = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.74 85.94 Fermi-wavevector in a.u.,A,eV,Ry = 1.261529 2.383945 21.653077 1.591456 Thomas-Fermi vector in A = 2.394984 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T 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 35 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 : 738.67 direct lattice vectors reciprocal lattice vectors 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 length of vectors 9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05531212 0.00000000 0.00000000 0.125 0.00000000 0.05531212 0.00000000 0.125 0.00000000 0.00000000 0.05531212 0.125 0.05531212 0.05531212 0.00000000 0.125 0.00000000 0.05531212 0.05531212 0.125 0.05531212 0.00000000 0.05531212 0.125 0.05531212 0.05531212 0.05531212 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.37506775 0.56325707 0.85311012 0.24552678 0.66459014 0.91192676 0.31076476 0.70356272 0.17113251 0.27096665 0.45415903 0.58407899 0.39112020 0.44726237 0.70705085 0.49134667 0.18879514 0.70521651 0.09519342 0.28748870 0.75712354 0.13921339 0.33897730 0.59436177 0.87771956 0.39873775 0.94269762 0.93195298 0.27658925 0.81983619 0.81807109 0.68407518 0.81629706 0.78382476 0.54589671 0.91609085 0.72079009 0.72644834 0.52939055 0.82342357 0.64784347 0.64525092 0.92440123 0.90645890 0.40720654 0.76994251 0.88248245 0.47860728 0.83470110 0.08814638 0.18892457 0.93302062 0.05428586 0.32236499 0.40941632 0.47797399 0.97402413 0.47909186 0.66893428 0.82832382 0.21337038 0.76594522 0.80545752 0.20835812 0.59621050 0.19952125 0.28694582 0.81776354 0.26367190 0.44690978 0.64832219 0.20291615 0.33625204 0.42457582 0.45100764 0.22197696 0.59587685 0.57584274 0.51634711 0.48976831 0.63614750 0.55991921 0.22221987 0.57738389 0.40616935 0.06870211 0.67954684 0.59135544 0.14881278 0.80875736 0.15239435 0.15045917 0.77458611 0.16471791 0.38268379 0.85323814 0.18564099 0.21614793 0.52155026 0.02535208 0.39912416 0.51861977 0.77409888 0.32127099 0.02143978 0.98919875 0.43003972 0.03925473 0.93242894 0.14864939 0.90094132 0.83501772 0.25688136 0.70983236 0.71664143 0.79051554 0.84558441 0.95082427 0.73856972 0.86078635 0.76789235 0.60356218 0.05530033 0.65333667 0.48758536 0.87175358 0.71513151 0.63481624 0.40960241 0.58118286 0.74585317 0.57976066 0.79479574 0.50080609 0.63227153 0.96507714 0.66997236 0.60032812 0.02978951 0.91636567 0.51535038 0.95834395 0.79142882 0.31615094 0.75996621 0.97259248 0.59995943 0.66468231 0.92311324 0.37834659 0.81315075 0.96389689 0.10487439 0.70070863 0.14676777 0.22584826 0.07540944 0.06541812 0.26987973 0.90999395 0.16496519 0.42278253 0.30310001 0.75478059 0.02934631 0.40726604 0.30282084 0.76372138 0.14705855 0.60609784 0.95124001 0.89625829 0.16963065 0.12575494 position of ions in cartesian coordinates (Angst): 3.39046631 5.09162443 7.71178305 2.21946642 6.00763589 8.24346256 2.80919233 6.35993283 1.54697121 2.44943293 4.10542066 5.27984647 3.53557420 4.04307754 6.39146417 4.44158243 1.70663450 6.37488245 0.86051142 2.59878582 6.84410177 1.25843480 3.06422270 5.37279880 7.93424280 3.60443388 8.52161914 8.42449179 2.50025904 7.41099969 7.39504388 6.18377306 7.37900734 7.08547040 4.93469354 8.28110431 6.51566154 6.56680992 4.78548428 7.44342821 5.85625252 5.83281688 8.35622691 8.19403524 3.68098845 6.95998027 7.97729747 4.32642331 7.54537269 0.79680893 1.70780449 8.43414283 0.49072302 2.91405389 3.70096400 4.32069862 8.80479859 4.33080373 6.04690523 7.48772456 1.92878509 6.92384632 7.28102212 1.88347621 5.38951059 1.80359435 2.59387840 7.39226374 2.38349123 4.03989026 5.86057997 1.83428293 3.03958741 3.83799997 4.07693332 2.00658522 5.38649453 5.20539398 4.66757667 4.42731467 5.75052551 5.06145147 2.00878103 5.21932538 3.67161265 0.62104030 6.14283863 5.34562274 1.34520954 7.31085139 1.37758554 1.36009227 7.00195660 1.48898572 3.45931234 7.71294030 1.67812221 1.95389306 4.71461112 0.22917292 3.60792688 4.68812063 6.99755223 2.90416456 0.19380726 8.94197124 3.88739150 0.35484746 8.42879428 1.34373256 8.14415846 7.54823481 2.32210740 6.41660793 6.47815927 7.14595244 7.64375357 8.59508089 6.67638247 7.78117318 6.94144762 5.45596692 0.49989343 5.90590891 4.40758166 7.88031267 6.46451019 5.73849144 3.70264618 5.25366658 6.74222202 5.24081045 7.18464378 4.52709190 5.71548825 8.72392128 6.05628907 5.42673227 0.26928556 8.28358858 4.65856662 8.66305587 7.15420814 2.85788130 6.86979840 8.79185703 5.42339946 6.00846908 8.34458398 3.42010574 7.35056592 8.71325228 0.94802362 6.33413297 1.32672345 2.04158026 0.68167195 0.59135431 2.43960760 8.22599071 1.49122104 3.82178933 2.73990598 6.82292242 0.26527921 3.68152630 2.73738239 6.90374368 1.32935199 5.47888830 8.59883902 8.10182570 1.53339498 1.13677565 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13397 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 13478 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 13478 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 13478 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 13448 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 13448 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 13448 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 13416 maximum and minimum number of plane-waves per node : 13478 13397 maximum number of plane-waves: 13478 maximum index in each direction: IXMAX= 14 IYMAX= 14 IZMAX= 14 IXMIN= -15 IYMIN= -15 IZMIN= -15 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 NGX is ok and might be reduce to 60 NGY is ok and might be reduce to 60 NGZ is ok and might be reduce to 60 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 242355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 19635. kBytes fftplans : 20519. kBytes grid : 50707. kBytes one-center: 178. kBytes wavefun : 121316. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 29 NGY = 29 NGZ = 29 (NGX =120 NGY =120 NGZ =120) gives a total of 24389 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 338.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 4091 Maximum index for augmentation-charges 1229 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.196 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) : 0.2470771E+04 (-0.1691951E+05) number of electron 338.0000000 magnetization augmentation part 338.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15628.45037054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1642.60654690 PAW double counting = 22062.24502350 -22259.76628371 entropy T*S EENTRO = 0.01428824 eigenvalues EBANDS = -1454.29171703 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2470.77069543 eV energy without entropy = 2470.75640719 energy(sigma->0) = 2470.76593268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3879 total energy-change (2. order) :-0.2622403E+04 (-0.2569960E+04) number of electron 338.0000000 magnetization augmentation part 338.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15628.45037054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1642.60654690 PAW double counting = 22062.24502350 -22259.76628371 entropy T*S EENTRO = 0.01600129 eigenvalues EBANDS = -4076.69678800 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -151.63266250 eV energy without entropy = -151.64866379 energy(sigma->0) = -151.63799626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.1803460E+03 (-0.1791967E+03) number of electron 338.0000000 magnetization augmentation part 338.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15628.45037054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1642.60654690 PAW double counting = 22062.24502350 -22259.76628371 entropy T*S EENTRO = 0.02949224 eigenvalues EBANDS = -4257.05629745 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -331.97868099 eV energy without entropy = -332.00817323 energy(sigma->0) = -331.98851174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3900 total energy-change (2. order) :-0.3176922E+01 (-0.3166366E+01) number of electron 338.0000000 magnetization augmentation part 338.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15628.45037054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1642.60654690 PAW double counting = 22062.24502350 -22259.76628371 entropy T*S EENTRO = 0.02972080 eigenvalues EBANDS = -4260.23344834 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -335.15560332 eV energy without entropy = -335.18532412 energy(sigma->0) = -335.16551025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) :-0.7960511E-01 (-0.7952131E-01) number of electron 338.0000020 magnetization augmentation part 50.8246623 magnetization Broyden mixing: rms(total) = 0.31062E+01 rms(broyden)= 0.30839E+01 rms(prec ) = 0.37702E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15628.45037054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1642.60654690 PAW double counting = 22062.24502350 -22259.76628371 entropy T*S EENTRO = 0.02972418 eigenvalues EBANDS = -4260.31305683 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -335.23520843 eV energy without entropy = -335.26493261 energy(sigma->0) = -335.24511649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.1399264E+02 (-0.4387183E+01) number of electron 338.0000019 magnetization augmentation part 48.3713956 magnetization Broyden mixing: rms(total) = 0.15938E+01 rms(broyden)= 0.15904E+01 rms(prec ) = 0.17688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 1.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15885.86516150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1662.78615666 PAW double counting = 25376.48892603 -25583.17556646 entropy T*S EENTRO = 0.02731736 eigenvalues EBANDS = -3999.91744981 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.24256964 eV energy without entropy = -321.26988700 energy(sigma->0) = -321.25167543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) : 0.8416112E+00 (-0.5386804E+00) number of electron 338.0000018 magnetization augmentation part 48.2964751 magnetization Broyden mixing: rms(total) = 0.74635E+00 rms(broyden)= 0.74617E+00 rms(prec ) = 0.84075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5858 1.1080 2.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15925.37756718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1666.69269338 PAW double counting = 28052.27254465 -28254.65153639 entropy T*S EENTRO = 0.03029177 eigenvalues EBANDS = -3967.78059276 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.40095846 eV energy without entropy = -320.43125023 energy(sigma->0) = -320.41105572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) : 0.7487397E-01 (-0.1202744E+00) number of electron 338.0000018 magnetization augmentation part 48.4660158 magnetization Broyden mixing: rms(total) = 0.16749E+00 rms(broyden)= 0.16718E+00 rms(prec ) = 0.22773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 2.3611 0.9912 0.9912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15936.58019617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1668.62312881 PAW double counting = 30327.11082536 -30526.15948729 entropy T*S EENTRO = 0.02592597 eigenvalues EBANDS = -3961.75948924 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.32608449 eV energy without entropy = -320.35201046 energy(sigma->0) = -320.33472648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3738 total energy-change (2. order) : 0.2108600E-01 (-0.2609029E-01) number of electron 338.0000017 magnetization augmentation part 48.3631521 magnetization Broyden mixing: rms(total) = 0.70871E-01 rms(broyden)= 0.70674E-01 rms(prec ) = 0.97212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 2.4260 1.1270 0.9661 0.9661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15948.13903480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.70805737 PAW double counting = 30743.77511817 -30942.82167554 entropy T*S EENTRO = 0.02639443 eigenvalues EBANDS = -3951.26706619 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.30499849 eV energy without entropy = -320.33139292 energy(sigma->0) = -320.31379664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) : 0.1947202E-02 (-0.3981660E-02) number of electron 338.0000017 magnetization augmentation part 48.3385002 magnetization Broyden mixing: rms(total) = 0.38812E-01 rms(broyden)= 0.38767E-01 rms(prec ) = 0.54827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.4800 1.9286 0.9401 0.9401 0.7235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15948.23288116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.88437252 PAW double counting = 30873.45242443 -31072.37213807 entropy T*S EENTRO = 0.02483006 eigenvalues EBANDS = -3951.47286716 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.30305129 eV energy without entropy = -320.32788135 energy(sigma->0) = -320.31132798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) : 0.2144935E-02 (-0.8876335E-03) number of electron 338.0000017 magnetization augmentation part 48.3509864 magnetization Broyden mixing: rms(total) = 0.15191E-01 rms(broyden)= 0.15154E-01 rms(prec ) = 0.28349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.4897 1.9566 1.0490 0.9931 0.9931 0.6277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15944.42687737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.74638850 PAW double counting = 30905.89520652 -31104.67582749 entropy T*S EENTRO = 0.02511380 eigenvalues EBANDS = -3955.27811839 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.30090636 eV energy without entropy = -320.32602016 energy(sigma->0) = -320.30927762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) : 0.4210926E-03 (-0.3473088E-03) number of electron 338.0000018 magnetization augmentation part 48.3571196 magnetization Broyden mixing: rms(total) = 0.85882E-02 rms(broyden)= 0.85466E-02 rms(prec ) = 0.17865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 2.4970 2.0300 0.9948 0.9948 0.9983 0.9707 0.5746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15942.88298801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.70307562 PAW double counting = 30900.83607346 -31099.62744594 entropy T*S EENTRO = 0.02454677 eigenvalues EBANDS = -3956.76695523 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.30048526 eV energy without entropy = -320.32503204 energy(sigma->0) = -320.30866752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) : 0.1366272E-03 (-0.1076225E-03) number of electron 338.0000018 magnetization augmentation part 48.3573569 magnetization Broyden mixing: rms(total) = 0.51565E-02 rms(broyden)= 0.51338E-02 rms(prec ) = 0.11152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 2.6872 2.2878 2.0389 0.9527 0.9527 0.9776 0.9776 0.5735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15941.78165493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.69109194 PAW double counting = 30894.68351800 -31093.49492247 entropy T*S EENTRO = 0.02465212 eigenvalues EBANDS = -3957.83624136 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.30034864 eV energy without entropy = -320.32500075 energy(sigma->0) = -320.30856601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.4536623E-04 (-0.6006381E-04) number of electron 338.0000018 magnetization augmentation part 48.3570607 magnetization Broyden mixing: rms(total) = 0.29345E-02 rms(broyden)= 0.29167E-02 rms(prec ) = 0.52707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 3.0666 2.4376 1.8941 1.0794 1.0794 0.9706 0.9706 0.9481 0.5663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15940.69360408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.68543018 PAW double counting = 30888.08230280 -31086.91554472 entropy T*S EENTRO = 0.02440075 eigenvalues EBANDS = -3958.89658701 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.30039400 eV energy without entropy = -320.32479475 energy(sigma->0) = -320.30852759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.1167391E-03 (-0.4155851E-04) number of electron 338.0000018 magnetization augmentation part 48.3566979 magnetization Broyden mixing: rms(total) = 0.23835E-02 rms(broyden)= 0.23753E-02 rms(prec ) = 0.36009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 3.4966 2.4450 1.8393 1.5380 1.0861 0.9839 0.9839 0.7576 0.7576 0.5680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15940.29910804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.68039806 PAW double counting = 30887.74185228 -31086.57026162 entropy T*S EENTRO = 0.02445890 eigenvalues EBANDS = -3959.29105840 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.30051074 eV energy without entropy = -320.32496964 energy(sigma->0) = -320.30866371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3450 total energy-change (2. order) :-0.5908506E-04 (-0.7103997E-05) number of electron 338.0000018 magnetization augmentation part 48.3563325 magnetization Broyden mixing: rms(total) = 0.13552E-02 rms(broyden)= 0.13499E-02 rms(prec ) = 0.20516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4943 3.8781 2.5049 1.9923 1.6975 0.9711 0.9711 1.0202 1.0202 0.9092 0.9092 0.5641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15940.14568748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.67792088 PAW double counting = 30888.53874412 -31087.36110409 entropy T*S EENTRO = 0.02440926 eigenvalues EBANDS = -3959.44806060 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.30056983 eV energy without entropy = -320.32497909 energy(sigma->0) = -320.30870625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2460 total energy-change (2. order) :-0.2390836E-04 (-0.1660250E-05) number of electron 338.0000018 magnetization augmentation part 48.3563431 magnetization Broyden mixing: rms(total) = 0.51028E-03 rms(broyden)= 0.50855E-03 rms(prec ) = 0.85597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5724 4.4935 2.5872 2.3821 1.5831 1.5831 0.8958 0.8958 0.9831 0.9831 1.0063 0.9121 0.5637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15940.00700396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.67520356 PAW double counting = 30888.80217152 -31087.62092397 entropy T*S EENTRO = 0.02442660 eigenvalues EBANDS = -3959.58767555 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.30059374 eV energy without entropy = -320.32502033 energy(sigma->0) = -320.30873594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2388 total energy-change (2. order) :-0.7950941E-05 (-0.8011990E-06) number of electron 338.0000018 magnetization augmentation part 48.3563431 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 605.88150331 Ewald energy TEWEN = -9775.43147385 -Hartree energ DENC = -15939.98333632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1669.67524337 PAW double counting = 30889.44780295 -31088.26513643 entropy T*S EENTRO = 0.02442522 eigenvalues EBANDS = -3959.61280855 atomic energy EATOM = 27277.96317862 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.30060169 eV energy without entropy = -320.32502690 energy(sigma->0) = -320.30874343 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.4691 2 -57.6558 3 -60.4667 4 -58.7345 5 -58.6116 6 -60.8145 7 -59.1695 8 -59.0039 9 -59.2235 10 -59.2679 11 -59.0763 12 -59.0513 13 -58.8301 14 -58.9996 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-.465E+02 -.128E+02 0.405E+02 0.502E+01 0.296E+01 -.207E+01 0.807E-04 0.517E-03 -.110E-04 -.409E+02 -.316E+02 0.967E+01 0.442E+02 0.359E+02 -.131E+02 -.322E+01 -.431E+01 0.338E+01 -.189E-03 -.102E-03 0.370E-06 ----------------------------------------------------------------------------------------------- 0.209E+02 -.147E+02 0.172E+02 -.213E-12 -.426E-12 0.599E-12 -.209E+02 0.147E+02 -.172E+02 -.101E-02 0.671E-02 0.269E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.39047 5.09162 7.71178 -0.037481 0.026686 0.204633 2.21947 6.00764 8.24346 0.000172 0.135638 -0.114076 2.80919 6.35993 1.54697 0.070442 -0.116057 0.057603 2.44943 4.10542 5.27985 0.098502 -0.021524 -0.117714 3.53557 4.04308 6.39146 0.152041 0.034668 0.104243 4.44158 1.70663 6.37488 0.012389 -0.198654 -0.078919 0.86051 2.59879 6.84410 -0.018101 -0.168036 0.148094 1.25843 3.06422 5.37280 0.020664 -0.073822 -0.004674 7.93424 3.60443 8.52162 -0.119714 0.018085 -0.014689 8.42449 2.50026 7.41100 0.108799 0.147945 0.199655 7.39504 6.18377 7.37901 0.018486 0.079156 -0.059349 7.08547 4.93469 8.28110 -0.234294 -0.176248 0.029773 6.51566 6.56681 4.78548 0.119599 0.032161 -0.040942 7.44343 5.85625 5.83282 -0.023144 -0.008766 0.067008 8.35623 8.19404 3.68099 0.092738 0.045095 0.098797 6.95998 7.97730 4.32642 -0.108391 0.036657 0.151362 7.54537 0.79681 1.70780 -0.059709 -0.102014 -0.046790 8.43414 0.49072 2.91405 0.024816 0.104783 -0.042937 3.70096 4.32070 8.80480 0.022343 0.058965 -0.096209 4.33080 6.04691 7.48772 -0.066400 -0.083117 -0.044616 1.92879 6.92385 7.28102 -0.022878 0.058253 -0.051809 1.88348 5.38951 1.80359 0.071307 0.027076 0.065548 2.59388 7.39226 2.38349 -0.033583 0.089125 -0.007724 4.03989 5.86058 1.83428 -0.101287 0.021284 0.121862 3.03959 3.83800 4.07693 0.035538 -0.065318 0.039748 2.00659 5.38649 5.20539 -0.112441 -0.052805 0.082851 4.66758 4.42731 5.75053 -0.040946 0.006500 0.040675 5.06145 2.00878 5.21933 0.096273 0.068117 0.003844 3.67161 0.62104 6.14284 -0.033095 0.062660 0.063183 5.34562 1.34521 7.31085 -0.025404 0.023329 0.035072 1.37759 1.36009 7.00196 0.046887 0.114350 0.072138 1.48899 3.45931 7.71294 -0.012658 -0.040327 -0.046142 1.67812 1.95389 4.71461 -0.068589 -0.028191 -0.030569 0.22917 3.60793 4.68812 -0.072438 0.028591 -0.015168 6.99755 2.90416 0.19381 0.009381 0.036126 -0.012093 8.94197 3.88739 0.35485 -0.009924 -0.075878 0.041638 8.42879 1.34373 8.14416 -0.026085 0.032214 -0.093146 7.54823 2.32211 6.41661 -0.159656 0.003771 -0.139833 6.47816 7.14595 7.64375 0.056512 -0.079707 0.012664 8.59508 6.67638 7.78117 0.055943 -0.005079 0.010038 6.94145 5.45597 0.49989 0.015062 -0.026536 -0.077268 5.90591 4.40758 7.88031 0.269775 0.048255 0.006170 6.46451 5.73849 3.70265 0.078695 0.054826 -0.043959 5.25367 6.74222 5.24081 -0.039076 0.110056 0.052329 7.18464 4.52709 5.71549 -0.017575 0.033783 -0.102311 8.72392 6.05629 5.42673 -0.147593 -0.035285 -0.007075 0.26929 8.28359 4.65857 0.046708 0.052828 -0.028254 8.66306 7.15421 2.85788 -0.016978 0.013578 -0.072742 6.86980 8.79186 5.42340 0.018439 0.005973 -0.028385 6.00847 8.34458 3.42011 0.003058 0.005102 0.046634 7.35057 8.71325 0.94802 -0.049627 -0.079913 -0.010186 6.33413 1.32672 2.04158 -0.006605 -0.051337 0.066724 0.68167 0.59135 2.43961 0.051131 -0.062956 0.019217 8.22599 1.49122 3.82179 -0.083596 0.018802 -0.014268 2.73991 6.82292 0.26528 -0.031391 -0.178442 -0.171079 3.68153 2.73738 6.90374 0.009625 0.095253 -0.011678 1.32935 5.47889 8.59884 0.129301 0.021818 -0.156577 8.10183 1.53339 1.13678 0.044032 -0.021494 -0.060323 ----------------------------------------------------------------------------------- total drift: -0.003050 0.005926 -0.001425 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.3006016869 eV energy without entropy= -320.3250269049 energy(sigma->0) = -320.30874343 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 4.7 % volume of typ 2: 7.6 % volume of typ 3: 0.4 % volume of typ 4: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.669 1.290 0.076 2.035 2 0.670 1.354 0.069 2.093 3 0.636 1.290 0.135 2.062 4 0.667 1.339 0.082 2.088 5 0.665 1.315 0.073 2.053 6 0.634 1.286 0.136 2.056 7 0.669 1.323 0.079 2.071 8 0.665 1.331 0.083 2.079 9 0.668 1.298 0.076 2.042 10 0.665 1.314 0.082 2.061 11 0.666 1.335 0.083 2.083 12 0.668 1.324 0.081 2.073 13 0.667 1.346 0.084 2.096 14 0.669 1.339 0.082 2.090 15 0.666 1.349 0.082 2.098 16 0.669 1.347 0.081 2.098 17 0.672 1.375 0.080 2.127 18 0.671 1.354 0.081 2.106 19 1.484 3.724 0.012 5.220 20 1.485 3.734 0.012 5.232 21 1.481 3.729 0.012 5.222 22 1.482 3.728 0.011 5.222 23 1.483 3.731 0.012 5.226 24 1.483 3.728 0.012 5.223 25 1.484 3.720 0.012 5.216 26 1.484 3.726 0.012 5.222 27 1.485 3.736 0.013 5.233 28 1.484 3.732 0.012 5.228 29 1.484 3.730 0.012 5.226 30 1.483 3.732 0.012 5.228 31 1.486 3.724 0.013 5.223 32 1.484 3.741 0.011 5.236 33 1.485 3.725 0.012 5.222 34 1.484 3.730 0.012 5.227 35 1.486 3.727 0.012 5.226 36 1.484 3.725 0.012 5.221 37 1.485 3.725 0.012 5.222 38 1.484 3.734 0.013 5.232 39 1.485 3.722 0.012 5.219 40 1.484 3.728 0.012 5.224 41 1.484 3.716 0.012 5.212 42 1.485 3.745 0.013 5.243 43 1.484 3.719 0.012 5.215 44 1.484 3.728 0.012 5.225 45 1.486 3.735 0.012 5.233 46 1.486 3.730 0.012 5.228 47 1.483 3.723 0.012 5.217 48 1.483 3.723 0.012 5.217 49 1.483 3.722 0.011 5.217 50 1.485 3.722 0.012 5.219 51 1.480 3.725 0.011 5.216 52 1.481 3.727 0.011 5.219 53 1.483 3.719 0.011 5.213 54 1.483 3.728 0.011 5.222 55 1.255 2.925 0.020 4.200 56 1.245 2.950 0.019 4.213 57 0.167 0.002 0.000 0.170 58 0.171 0.003 0.000 0.174 -------------------------------------------------- tot 68.21 163.98 2.01 234.21 total amount of memory used by VASP MPI-rank0 242355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 19635. kBytes fftplans : 20519. kBytes grid : 50707. kBytes one-center: 178. kBytes wavefun : 121316. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 70.834 User time (sec): 57.935 System time (sec): 12.899 Elapsed time (sec): 71.580 Maximum memory used (kb): 724572. Average memory used (kb): N/A Minor page faults: 152668 Major page faults: 0 Voluntary context switches: 13793