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 2024.09.16 19:55:17 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 0.32 0.77 1.11 0.73 NPAR = 3 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- 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 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 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 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 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 3 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 4 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 0.548 0.346 0.525- 3 1.04 2 1.05 2 0.590 0.365 0.563- 1 1.05 3 0.576 0.308 0.480- 1 1.04 4 0.351 0.770 0.546- 25 1.11 5 0.292 0.709 0.617- 25 1.08 6 0.376 0.668 0.612- 25 1.03 7 0.232 0.805 0.372- 26 1.09 8 0.239 0.862 0.486- 26 1.12 9 0.313 0.842 0.416- 26 1.13 10 0.331 0.318 0.541- 11 0.355 0.324 0.497- 12 0.337 0.435 0.531- 27 1.12 13 0.301 0.203 0.427- 28 1.13 14 0.265 0.242 0.536- 28 1.15 15 0.205 0.216 0.443- 28 1.12 16 0.212 0.738 0.597- 29 1.16 17 0.170 0.653 0.541- 29 1.08 18 0.235 0.583 0.595- 19 0.165 0.471 0.542- 30 1.14 20 0.152 0.407 0.432- 30 1.03 21 0.182 0.346 0.536- 30 1.15 22 0.211 0.515 0.374- 23 0.312 0.516 0.448- 24 0.272 0.565 0.520- 33 1.23 32 2.11 25 0.340 0.709 0.585- 6 1.03 5 1.08 4 1.11 26 0.261 0.819 0.432- 7 1.09 8 1.12 9 1.13 34 1.44 27 0.350 0.419 0.460- 12 1.12 31 2.05 28 0.257 0.238 0.459- 15 1.12 13 1.13 14 1.15 36 1.47 29 0.189 0.667 0.607- 17 1.08 16 1.16 30 0.164 0.408 0.498- 20 1.03 19 1.14 21 1.15 31 1.92 31 0.249 0.434 0.445- 36 1.78 30 1.92 27 2.05 32 0.229 0.644 0.418- 34 1.68 24 2.11 33 0.328 0.600 0.515- 24 1.23 34 0.272 0.729 0.462- 26 1.44 32 1.68 35 0.263 0.428 0.595- 36 0.264 0.322 0.410- 28 1.47 31 1.78 LATTYP: Found a simple tetragonal cell. ALAT = 15.0000000000 C/A-ratio = 1.3333333333 Lattice vectors: A1 = ( 0.0000000000, 15.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 15.0000000000) A3 = ( 20.0000000000, 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The overall 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 : 4500.0000 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 position of ions in fractional coordinates (direct lattice) 0.548340290 0.346451050 0.524959980 0.589792780 0.364908150 0.563223600 0.575572190 0.307885760 0.479899130 0.350927720 0.769935090 0.546448200 0.291807440 0.709009930 0.617050360 0.376394140 0.667723130 0.612154800 0.232303880 0.804950480 0.371855960 0.238538110 0.861794700 0.485754030 0.313466450 0.842418180 0.416496460 0.331471350 0.317776000 0.540903860 0.354796730 0.323889990 0.497431890 0.337353340 0.434957510 0.531359270 0.300826780 0.202986880 0.427485520 0.264978090 0.242165070 0.535603250 0.204898110 0.215957620 0.442585100 0.211678290 0.738471500 0.597195760 0.170283070 0.653107580 0.541477540 0.235179670 0.583058660 0.594660540 0.165385220 0.470580720 0.542054900 0.151907450 0.406861870 0.431893640 0.182268350 0.346416040 0.536422050 0.210833690 0.515092320 0.373571240 0.312323890 0.515876650 0.447768740 0.272324720 0.564930440 0.519660890 0.340457590 0.708609030 0.585131430 0.260907090 0.819293130 0.432091910 0.350395940 0.419062840 0.460230980 0.256977360 0.238335040 0.459458560 0.189354240 0.667494840 0.607275520 0.163684870 0.408067500 0.498491150 0.248929250 0.433790750 0.444984120 0.229213270 0.643545130 0.417990840 0.327854240 0.599605520 0.515244880 0.271662260 0.729358210 0.461978370 0.263002230 0.428405390 0.594946700 0.264479300 0.322421830 0.410498580 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 ---------------------------------------------------------------------------------------- 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) 0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 Length of vectors 0.025000000 0.033333333 0.033333333 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 0.500000 0.000000 0.500000 1.000000 0.000000 0.500000 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 0.025000 0.000000 0.000000 1.000000 0.000000 0.033333 0.000000 1.000000 0.000000 0.000000 0.033333 1.000000 0.025000 0.033333 0.000000 1.000000 0.025000 0.000000 0.033333 1.000000 0.000000 0.033333 0.033333 1.000000 0.025000 0.033333 0.033333 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 81 number of dos NEDOS = 301 number of ions NIONS = 36 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 627200 max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859 dimension x,y,z NGX = 98 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160 support grid NGXF= 196 NGYF= 160 NGZF= 160 ions per type = 1 22 7 2 4 NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 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 = 2 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. 32.61 24.46 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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00 Ionic Valenz ZVAL = 5.00 1.00 4.00 4.00 6.00 Atomic Wigner-Seitz radii RWIGS = 0.75 0.32 0.77 1.11 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 87.0000 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 = 0.31E-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 = 0.439383 0.830314 2.626712 0.193058 Thomas-Fermi vector in A = 1.413435 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 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 : 4500.00 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02500000 0.00000000 0.00000000 0.125 0.00000000 0.03333333 0.00000000 0.125 0.00000000 0.00000000 0.03333333 0.125 0.02500000 0.03333333 0.00000000 0.125 0.02500000 0.00000000 0.03333333 0.125 0.00000000 0.03333333 0.03333333 0.125 0.02500000 0.03333333 0.03333333 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 0.50000000 0.00000000 0.50000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.54834029 0.34645105 0.52495998 0.58979278 0.36490815 0.56322360 0.57557219 0.30788576 0.47989913 0.35092772 0.76993509 0.54644820 0.29180744 0.70900993 0.61705036 0.37639414 0.66772313 0.61215480 0.23230388 0.80495048 0.37185596 0.23853811 0.86179470 0.48575403 0.31346645 0.84241818 0.41649646 0.33147135 0.31777600 0.54090386 0.35479673 0.32388999 0.49743189 0.33735334 0.43495751 0.53135927 0.30082678 0.20298688 0.42748552 0.26497809 0.24216507 0.53560325 0.20489811 0.21595762 0.44258510 0.21167829 0.73847150 0.59719576 0.17028307 0.65310758 0.54147754 0.23517967 0.58305866 0.59466054 0.16538522 0.47058072 0.54205490 0.15190745 0.40686187 0.43189364 0.18226835 0.34641604 0.53642205 0.21083369 0.51509232 0.37357124 0.31232389 0.51587665 0.44776874 0.27232472 0.56493044 0.51966089 0.34045759 0.70860903 0.58513143 0.26090709 0.81929313 0.43209191 0.35039594 0.41906284 0.46023098 0.25697736 0.23833504 0.45945856 0.18935424 0.66749484 0.60727552 0.16368487 0.40806750 0.49849115 0.24892925 0.43379075 0.44498412 0.22921327 0.64354513 0.41799084 0.32785424 0.59960552 0.51524488 0.27166226 0.72935821 0.46197837 0.26300223 0.42840539 0.59494670 0.26447930 0.32242183 0.41049858 position of ions in cartesian coordinates (Angst): 10.96680580 5.19676575 7.87439970 11.79585560 5.47362225 8.44835400 11.51144380 4.61828640 7.19848695 7.01855440 11.54902635 8.19672300 5.83614880 10.63514895 9.25575540 7.52788280 10.01584695 9.18232200 4.64607760 12.07425720 5.57783940 4.77076220 12.92692050 7.28631045 6.26932900 12.63627270 6.24744690 6.62942700 4.76664000 8.11355790 7.09593460 4.85834985 7.46147835 6.74706680 6.52436265 7.97038905 6.01653560 3.04480320 6.41228280 5.29956180 3.63247605 8.03404875 4.09796220 3.23936430 6.63877650 4.23356580 11.07707250 8.95793640 3.40566140 9.79661370 8.12216310 4.70359340 8.74587990 8.91990810 3.30770440 7.05871080 8.13082350 3.03814900 6.10292805 6.47840460 3.64536700 5.19624060 8.04633075 4.21667380 7.72638480 5.60356860 6.24647780 7.73814975 6.71653110 5.44649440 8.47395660 7.79491335 6.80915180 10.62913545 8.77697145 5.21814180 12.28939695 6.48137865 7.00791880 6.28594260 6.90346470 5.13954720 3.57502560 6.89187840 3.78708480 10.01242260 9.10913280 3.27369740 6.12101250 7.47736725 4.97858500 6.50686125 6.67476180 4.58426540 9.65317695 6.26986260 6.55708480 8.99408280 7.72867320 5.43324520 10.94037315 6.92967555 5.26004460 6.42608085 8.92420050 5.28958600 4.83632745 6.15747870 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700 k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700 k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648 maximum and minimum number of plane-waves per node : 81909 81648 maximum number of plane-waves: 81909 maximum index in each direction: IXMAX= 32 IYMAX= 24 IZMAX= 24 IXMIN= -33 IYMIN= -24 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 140 to avoid them WARNING: aliasing errors must be expected set NGY to 98 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 889744. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 4073. kBytes fftplans : 59758. kBytes grid : 228003. kBytes one-center: 221. kBytes wavefun : 567689. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 65 NGY = 49 NGZ = 49 (NGX =196 NGY =160 NGZ =160) gives a total of 156065 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 87.0000000 magnetization 36.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2536 Maximum index for augmentation-charges 1510 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.107 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.6399843E+03 (-0.2074573E+04) number of electron 87.0000000 magnetization 36.0000000 augmentation part 87.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -8987.10915856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 262.20331078 PAW double counting = 2564.72054280 -2541.99018201 entropy T*S EENTRO = 0.00603197 eigenvalues EBANDS = -534.18971123 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 639.98434079 eV energy without entropy = 639.97830883 energy(sigma->0) = 639.98233014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.5367659E+03 (-0.4904112E+03) number of electron 87.0000000 magnetization 36.0000000 augmentation part 87.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -8987.10915856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 262.20331078 PAW double counting = 2564.72054280 -2541.99018201 entropy T*S EENTRO = 0.00325944 eigenvalues EBANDS = -1070.95284496 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.21843454 eV energy without entropy = 103.21517509 energy(sigma->0) = 103.21734806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3789 total energy-change (2. order) :-0.2216992E+03 (-0.2159575E+03) number of electron 87.0000000 magnetization 36.0000000 augmentation part 87.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -8987.10915856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 262.20331078 PAW double counting = 2564.72054280 -2541.99018201 entropy T*S EENTRO = -0.02421362 eigenvalues EBANDS = -1292.62458902 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -118.48078259 eV energy without entropy = -118.45656897 energy(sigma->0) = -118.47271138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3573 total energy-change (2. order) :-0.2073182E+02 (-0.2031824E+02) number of electron 87.0000000 magnetization 36.0000000 augmentation part 87.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -8987.10915856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 262.20331078 PAW double counting = 2564.72054280 -2541.99018201 entropy T*S EENTRO = -0.02180937 eigenvalues EBANDS = -1313.35881514 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.21260446 eV energy without entropy = -139.19079509 energy(sigma->0) = -139.20533467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3501 total energy-change (2. order) :-0.4172686E+00 (-0.4157545E+00) number of electron 87.0000038 magnetization 31.4765536 augmentation part 3.8781004 magnetization 27.2447071 Broyden mixing: rms(total) = 0.37572E+01 rms(broyden)= 0.37552E+01 rms(prec ) = 0.39631E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -8987.10915856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 262.20331078 PAW double counting = 2564.72054280 -2541.99018201 entropy T*S EENTRO = -0.02107031 eigenvalues EBANDS = -1313.77682283 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.62987308 eV energy without entropy = -139.60880277 energy(sigma->0) = -139.62284964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2943 total energy-change (2. order) : 0.7379547E+02 (-0.2724338E+02) number of electron 87.0000033 magnetization 29.2851794 augmentation part 2.9813615 magnetization 22.6833855 Broyden mixing: rms(total) = 0.27969E+01 rms(broyden)= 0.27944E+01 rms(prec ) = 0.31077E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6743 0.6743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9150.55361163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33563756 PAW double counting = 3760.75460569 -3739.82510597 entropy T*S EENTRO = -0.01329902 eigenvalues EBANDS = -1154.87613528 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.83440160 eV energy without entropy = -65.82110258 energy(sigma->0) = -65.82996859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3330 total energy-change (2. order) :-0.2437141E+02 (-0.1417594E+02) number of electron 87.0000039 magnetization 26.2091009 augmentation part 3.4432000 magnetization 22.9400368 Broyden mixing: rms(total) = 0.20343E+01 rms(broyden)= 0.20316E+01 rms(prec ) = 0.22103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6744 0.9595 0.3893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9190.05916489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 323.46420162 PAW double counting = 4319.26170898 -4298.38504708 entropy T*S EENTRO = -0.00347634 eigenvalues EBANDS = -1120.82753884 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20580951 eV energy without entropy = -90.20233316 energy(sigma->0) = -90.20465072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3258 total energy-change (2. order) :-0.1097625E+02 (-0.1337371E+01) number of electron 87.0000046 magnetization 23.7082428 augmentation part 3.1510791 magnetization 19.2166427 Broyden mixing: rms(total) = 0.11878E+01 rms(broyden)= 0.11863E+01 rms(prec ) = 0.12756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6960 1.0368 0.6633 0.3879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9238.76204442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 314.02064497 PAW double counting = 4933.79591919 -4913.14852305 entropy T*S EENTRO = -0.02744804 eigenvalues EBANDS = -1073.40411688 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.18206119 eV energy without entropy = -101.15461315 energy(sigma->0) = -101.17291184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3186 total energy-change (2. order) :-0.1451968E+02 (-0.2255142E+01) number of electron 87.0000037 magnetization 20.7902551 augmentation part 3.1692741 magnetization 16.6717270 Broyden mixing: rms(total) = 0.13453E+01 rms(broyden)= 0.13420E+01 rms(prec ) = 0.15010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7305 1.0809 1.0809 0.3801 0.3801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9252.91264721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 304.96072746 PAW double counting = 5272.56108394 -5251.75038931 entropy T*S EENTRO = -0.01458329 eigenvalues EBANDS = -1064.88943968 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.70174104 eV energy without entropy = -115.68715775 energy(sigma->0) = -115.69687994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3294 total energy-change (2. order) :-0.1027314E+02 (-0.1367370E+01) number of electron 87.0000042 magnetization 17.7381157 augmentation part 3.0604355 magnetization 13.6975237 Broyden mixing: rms(total) = 0.83201E+00 rms(broyden)= 0.82761E+00 rms(prec ) = 0.92374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 1.8044 1.0941 0.6140 0.4146 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9279.86643200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 297.31096889 PAW double counting = 5583.25737561 -5562.38896788 entropy T*S EENTRO = -0.04789468 eigenvalues EBANDS = -1040.58344244 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.97488545 eV energy without entropy = -125.92699077 energy(sigma->0) = -125.95892055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3051 total energy-change (2. order) :-0.1279405E+02 (-0.1306374E+01) number of electron 87.0000031 magnetization 16.1365714 augmentation part 3.1622011 magnetization 13.2527170 Broyden mixing: rms(total) = 0.10933E+01 rms(broyden)= 0.10891E+01 rms(prec ) = 0.12545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7903 1.9554 1.0530 0.5519 0.5519 0.4272 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9290.90139616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 288.31539651 PAW double counting = 5798.31149127 -5777.32584015 entropy T*S EENTRO = 0.05228894 eigenvalues EBANDS = -1033.56438644 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.76893898 eV energy without entropy = -138.82122792 energy(sigma->0) = -138.78636863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2997 total energy-change (2. order) :-0.2178993E+01 (-0.1649471E+00) number of electron 87.0000038 magnetization 15.7036662 augmentation part 3.0867866 magnetization 12.1364546 Broyden mixing: rms(total) = 0.63165E+00 rms(broyden)= 0.62852E+00 rms(prec ) = 0.63603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6971 1.9431 1.0731 0.5660 0.5660 0.4105 0.1993 0.1217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9299.00129783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 286.92906982 PAW double counting = 5848.42840811 -5827.43772660 entropy T*S EENTRO = -0.02905275 eigenvalues EBANDS = -1026.18084013 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.94793233 eV energy without entropy = -140.91887958 energy(sigma->0) = -140.93824808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2979 total energy-change (2. order) :-0.2224867E+01 (-0.4867410E-01) number of electron 87.0000039 magnetization 14.9511625 augmentation part 3.0697495 magnetization 11.3042979 Broyden mixing: rms(total) = 0.61643E+00 rms(broyden)= 0.61608E+00 rms(prec ) = 0.63251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6513 1.9364 1.0766 0.5579 0.5579 0.4107 0.2039 0.2333 0.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9299.14393603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 285.30972440 PAW double counting = 5838.79111511 -5817.78640554 entropy T*S EENTRO = -0.01448230 eigenvalues EBANDS = -1026.67232167 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -143.17279899 eV energy without entropy = -143.15831668 energy(sigma->0) = -143.16797155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3051 total energy-change (2. order) :-0.2373624E+01 (-0.4705488E-01) number of electron 87.0000038 magnetization 13.5260623 augmentation part 3.0841888 magnetization 10.3617796 Broyden mixing: rms(total) = 0.47811E+00 rms(broyden)= 0.47781E+00 rms(prec ) = 0.49196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7796 1.8983 0.9413 0.9413 1.0114 0.5799 0.5799 0.4632 0.3951 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9299.61796737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 283.62814238 PAW double counting = 5820.29177582 -5799.25114632 entropy T*S EENTRO = -0.01152117 eigenvalues EBANDS = -1026.92921341 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -145.54642302 eV energy without entropy = -145.53490185 energy(sigma->0) = -145.54258263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3078 total energy-change (2. order) :-0.3115746E+01 (-0.1077998E+00) number of electron 87.0000039 magnetization 10.8851417 augmentation part 3.0743260 magnetization 8.0051744 Broyden mixing: rms(total) = 0.35322E+00 rms(broyden)= 0.35259E+00 rms(prec ) = 0.36595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8743 2.1628 1.2523 1.2523 1.0554 0.5882 0.5882 0.6210 0.6210 0.3951 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9300.45906973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 281.37630802 PAW double counting = 5796.96424005 -5775.87350567 entropy T*S EENTRO = 0.00819297 eigenvalues EBANDS = -1027.02184128 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.66216858 eV energy without entropy = -148.67036155 energy(sigma->0) = -148.66489957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2988 total energy-change (2. order) :-0.5320465E+01 (-0.1943100E+00) number of electron 87.0000039 magnetization 8.9120098 augmentation part 3.0876990 magnetization 6.2484832 Broyden mixing: rms(total) = 0.25377E+00 rms(broyden)= 0.25320E+00 rms(prec ) = 0.26250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9209 2.2818 1.5768 1.1652 1.1652 0.7875 0.7875 0.6219 0.6219 0.5232 0.3920 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9303.01286692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 277.30491561 PAW double counting = 5776.17072405 -5755.02215143 entropy T*S EENTRO = 0.01489896 eigenvalues EBANDS = -1025.78166055 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -153.98263324 eV energy without entropy = -153.99753220 energy(sigma->0) = -153.98759956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3285 total energy-change (2. order) :-0.3530617E+01 (-0.1264567E+00) number of electron 87.0000039 magnetization 7.4430761 augmentation part 3.0799034 magnetization 4.7460806 Broyden mixing: rms(total) = 0.20356E+00 rms(broyden)= 0.20319E+00 rms(prec ) = 0.21053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 2.7134 1.8838 1.2485 1.2485 0.8163 0.8163 0.6624 0.6624 0.5798 0.5798 0.3916 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9303.64552635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.55365030 PAW double counting = 5733.07807731 -5711.88395441 entropy T*S EENTRO = 0.02637747 eigenvalues EBANDS = -1025.98538178 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -157.51325042 eV energy without entropy = -157.53962789 energy(sigma->0) = -157.52204291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3249 total energy-change (2. order) :-0.2367146E+01 (-0.7657819E-01) number of electron 87.0000040 magnetization 5.9438496 augmentation part 3.0820327 magnetization 3.2401539 Broyden mixing: rms(total) = 0.16042E+00 rms(broyden)= 0.16031E+00 rms(prec ) = 0.16576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 2.9962 2.2300 1.3322 1.3322 0.8755 0.8755 0.8171 0.6510 0.6510 0.5760 0.5760 0.3918 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9303.95522513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 272.61577817 PAW double counting = 5707.12261590 -5685.89996254 entropy T*S EENTRO = 0.02793479 eigenvalues EBANDS = -1026.13504436 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -159.88039613 eV energy without entropy = -159.90833092 energy(sigma->0) = -159.88970772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1638198E+01 (-0.4778542E-01) number of electron 87.0000040 magnetization 4.6815277 augmentation part 3.0819284 magnetization 1.9947924 Broyden mixing: rms(total) = 0.10624E+00 rms(broyden)= 0.10617E+00 rms(prec ) = 0.11155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1276 4.2444 2.3372 1.2856 1.2856 1.0093 0.9130 0.9130 0.6524 0.6524 0.7014 0.5969 0.5969 0.3917 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9302.22123313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 271.10957597 PAW double counting = 5675.83816646 -5654.60538597 entropy T*S EENTRO = 0.03525471 eigenvalues EBANDS = -1028.01847963 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -161.51859454 eV energy without entropy = -161.55384925 energy(sigma->0) = -161.53034611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3150 total energy-change (2. order) :-0.9296454E+00 (-0.2164417E-01) number of electron 87.0000040 magnetization 4.3107503 augmentation part 3.0818975 magnetization 1.6348208 Broyden mixing: rms(total) = 0.80051E-01 rms(broyden)= 0.79949E-01 rms(prec ) = 0.84672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 4.5630 2.2495 1.3209 1.3209 0.9994 0.9994 0.8639 0.8639 0.2062 0.7862 0.6178 0.6178 0.3918 0.5422 0.5422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 6365.91526524 -Hartree energ DENC = -9300.49573119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 270.15174970 PAW double counting = 5654.76049259 -5633.51868550 entropy T*S EENTRO = 0.03812090 eigenvalues EBANDS = -1029.72769348 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -162.44823994 eV energy without entropy = -162.48636084 energy(sigma->0) = -162.46094691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) ---------------------------------------