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 2024.09.26 23:31:07 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 1.65 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 = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.077 0.981 0.642- 2 0.961 0.656 0.781- 3 0.476 0.414 0.435- 4 0.086 0.314 0.772- 5 0.253 0.061 0.491- 6 0.434 0.120 0.836- 7 0.191 0.011 0.817- 8 0.796 0.117 0.585- 20 1.25 9 0.028 0.760 0.331- 10 0.144 0.444 0.390- 11 0.091 0.625 0.306- 12 0.508 0.656 0.176- 13 0.342 0.135 0.398- 14 0.843 0.896 0.813- 15 0.114 0.805 0.059- 16 0.275 0.744 0.339- 17 0.299 0.551 0.737- 18 0.673 0.758 0.833- 19 0.997 0.317 0.536- 20 0.830 0.198 0.635- 8 1.25 21 0.668 0.315 0.465- 22 0.783 0.183 0.370- 23 0.030 0.907 0.752- 24 0.819 0.352 0.779- 25 0.886 0.781 0.689- 26 0.496 0.814 0.740- 27 0.458 0.660 0.737- 28 0.852 0.010 0.350- 29 0.556 0.205 0.314- LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 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 . 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.077166040 0.981106850 0.641608460 0.960705110 0.655799090 0.781308020 0.475803160 0.414163820 0.435130190 0.085952570 0.314218590 0.771535720 0.252512440 0.061009290 0.491479030 0.434404710 0.120398490 0.836482610 0.190818270 0.010910240 0.816762720 0.796418400 0.116727270 0.585341180 0.027777210 0.760314650 0.330749610 0.144263050 0.443628800 0.389665030 0.091144550 0.625263910 0.305570640 0.507511540 0.655763280 0.175979090 0.342223660 0.134883930 0.398444060 0.842671780 0.896057400 0.812806780 0.113976940 0.805447400 0.058756390 0.274513870 0.744250070 0.338697620 0.298598980 0.551261640 0.737318690 0.672943040 0.757952100 0.833225160 0.996563570 0.317348280 0.536030240 0.829787400 0.198112270 0.634982660 0.668274220 0.315141300 0.464627920 0.782871600 0.183392540 0.369761020 0.030309340 0.906578470 0.751922620 0.819145340 0.351859750 0.778880700 0.886415040 0.780534320 0.688621140 0.496365540 0.813920570 0.739552570 0.457525370 0.659722500 0.736599280 0.852429650 0.009788580 0.350112540 0.556193790 0.205205210 0.314460350 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 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= -0.514E-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 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.07716604 0.98110685 0.64160846 0.96070511 0.65579909 0.78130802 0.47580316 0.41416382 0.43513019 0.08595257 0.31421859 0.77153572 0.25251244 0.06100929 0.49147903 0.43440471 0.12039849 0.83648261 0.19081827 0.01091024 0.81676272 0.79641840 0.11672727 0.58534118 0.02777721 0.76031465 0.33074961 0.14426305 0.44362880 0.38966503 0.09114455 0.62526391 0.30557064 0.50751154 0.65576328 0.17597909 0.34222366 0.13488393 0.39844406 0.84267178 0.89605740 0.81280678 0.11397694 0.80544740 0.05875639 0.27451387 0.74425007 0.33869762 0.29859898 0.55126164 0.73731869 0.67294304 0.75795210 0.83322516 0.99656357 0.31734828 0.53603024 0.82978740 0.19811227 0.63498266 0.66827422 0.31514130 0.46462792 0.78287160 0.18339254 0.36976102 0.03030934 0.90657847 0.75192262 0.81914534 0.35185975 0.77888070 0.88641504 0.78053432 0.68862114 0.49636554 0.81392057 0.73955257 0.45752537 0.65972250 0.73659928 0.85242965 0.00978858 0.35011254 0.55619379 0.20520521 0.31446035 position of ions in cartesian coordinates (Angst): 1.15749060 11.77328220 7.69930152 14.41057665 7.86958908 9.37569624 7.13704740 4.96996584 5.22156228 1.28928855 3.77062308 9.25842864 3.78768660 0.73211148 5.89774836 6.51607065 1.44478188 10.03779132 2.86227405 0.13092288 9.80115264 11.94627600 1.40072724 7.02409416 0.41665815 9.12377580 3.96899532 2.16394575 5.32354560 4.67598036 1.36716825 7.50316692 3.66684768 7.61267310 7.86915936 2.11174908 5.13335490 1.61860716 4.78132872 12.64007670 10.75268880 9.75368136 1.70965410 9.66536880 0.70507668 4.11770805 8.93100084 4.06437144 4.47898470 6.61513968 8.84782428 10.09414560 9.09542520 9.99870192 14.94845355 3.80817936 6.43236288 12.44681100 2.37734724 7.61979192 10.02411330 3.78169560 5.57553504 11.74307400 2.20071048 4.43713224 0.45464010 10.87894164 9.02307144 12.28718010 4.22231700 9.34656840 13.29622560 9.36641184 8.26345368 7.44548310 9.76704684 8.87463084 6.86288055 7.91667000 8.83919136 12.78644475 0.11746296 4.20135048 8.34290685 2.46246252 3.77352420 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2430 Maximum index for augmentation-charges 4329 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2835045E+03 (-0.1424541E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1265.54108088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52296289 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00821833 eigenvalues EBANDS = -229.02322219 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 283.50451116 eV energy without entropy = 283.49629283 energy(sigma->0) = 283.50177172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2527805E+03 (-0.2446427E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1265.54108088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52296289 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01143736 eigenvalues EBANDS = -481.78407328 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.72400439 eV energy without entropy = 30.73544175 energy(sigma->0) = 30.72781684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.7483706E+02 (-0.6358240E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1265.54108088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52296289 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.04934452 eigenvalues EBANDS = -556.68191369 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.11305415 eV energy without entropy = -44.16239867 energy(sigma->0) = -44.12950232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1328847E+02 (-0.9984728E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1265.54108088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52296289 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17365182 eigenvalues EBANDS = -569.74738592 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40152271 eV energy without entropy = -57.22787089 energy(sigma->0) = -57.34363877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1505928E+01 (-0.1426435E+01) number of electron 63.9999980 magnetization augmentation part 0.7938050 magnetization Broyden mixing: rms(total) = 0.26199E+01 rms(broyden)= 0.26186E+01 rms(prec ) = 0.37296E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1265.54108088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52296289 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.15642581 eigenvalues EBANDS = -571.27054036 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90745115 eV energy without entropy = -58.75102534 energy(sigma->0) = -58.85530921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5794894E+02 (-0.6669673E+02) number of electron 64.0000013 magnetization augmentation part -2.1239062 magnetization Broyden mixing: rms(total) = 0.47730E+01 rms(broyden)= 0.47703E+01 rms(prec ) = 0.64812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3407 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1411.39173087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.68181746 PAW double counting = 1866.73659247 -1767.48792313 entropy T*S EENTRO = -0.00020888 eigenvalues EBANDS = -490.91318536 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -116.85639541 eV energy without entropy = -116.85618653 energy(sigma->0) = -116.85632578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.6252552E+02 (-0.6422895E+01) number of electron 63.9999992 magnetization augmentation part -1.0628908 magnetization Broyden mixing: rms(total) = 0.28195E+01 rms(broyden)= 0.28186E+01 rms(prec ) = 0.38526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2436 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1311.36324979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.03769059 PAW double counting = 1724.06801764 -1624.10539547 entropy T*S EENTRO = 0.11343679 eigenvalues EBANDS = -524.59961891 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -54.33087625 eV energy without entropy = -54.44431303 energy(sigma->0) = -54.36868851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.7308077E+01 (-0.3251771E+01) number of electron 63.9999986 magnetization augmentation part -0.8489425 magnetization Broyden mixing: rms(total) = 0.24652E+01 rms(broyden)= 0.24649E+01 rms(prec ) = 0.33959E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2906 0.3597 0.2560 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1306.68580480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.76761767 PAW double counting = 1721.34242552 -1621.34129346 entropy T*S EENTRO = 0.01477194 eigenvalues EBANDS = -521.63875886 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -47.02279909 eV energy without entropy = -47.03757103 energy(sigma->0) = -47.02772307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3002875E+01 (-0.5182845E+00) number of electron 63.9999995 magnetization augmentation part -1.1171099 magnetization Broyden mixing: rms(total) = 0.23649E+01 rms(broyden)= 0.23648E+01 rms(prec ) = 0.32477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3671 0.4267 0.4267 0.3075 0.3075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1309.41070360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.86808546 PAW double counting = 1702.89712711 -1602.93483195 entropy T*S EENTRO = 0.00809278 eigenvalues EBANDS = -515.96593728 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.01992458 eV energy without entropy = -44.02801736 energy(sigma->0) = -44.02262217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.7820230E+00 (-0.8105663E+01) number of electron 63.9999999 magnetization augmentation part -1.0785405 magnetization Broyden mixing: rms(total) = 0.30546E+01 rms(broyden)= 0.30522E+01 rms(prec ) = 0.41413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3518 0.4199 0.4199 0.3653 0.3653 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1300.50600879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.38240238 PAW double counting = 1637.27263977 -1537.25901390 entropy T*S EENTRO = -0.04955410 eigenvalues EBANDS = -525.16065588 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.80194761 eV energy without entropy = -44.75239350 energy(sigma->0) = -44.78542957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3153721E+01 (-0.2496967E+01) number of electron 64.0000001 magnetization augmentation part -0.8773451 magnetization Broyden mixing: rms(total) = 0.34533E+01 rms(broyden)= 0.34527E+01 rms(prec ) = 0.47827E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3682 0.5840 0.5840 0.3304 0.3304 0.2250 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1289.42916290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.83063284 PAW double counting = 1603.86580772 -1503.70992175 entropy T*S EENTRO = 0.03995122 eigenvalues EBANDS = -539.07121867 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -47.95566864 eV energy without entropy = -47.99561986 energy(sigma->0) = -47.96898571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.4694098E+01 (-0.3316194E+01) number of electron 63.9999978 magnetization augmentation part 0.2501111 magnetization Broyden mixing: rms(total) = 0.22024E+01 rms(broyden)= 0.22009E+01 rms(prec ) = 0.31213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3700 0.9099 0.3358 0.3358 0.3388 0.3388 0.1653 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1282.74192579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.24747485 PAW double counting = 1643.60215623 -1543.38493021 entropy T*S EENTRO = -0.02478015 eigenvalues EBANDS = -540.47780884 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.26157101 eV energy without entropy = -43.23679086 energy(sigma->0) = -43.25331096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.3126134E+01 (-0.1455853E+01) number of electron 63.9999986 magnetization augmentation part 0.1430242 magnetization Broyden mixing: rms(total) = 0.16587E+01 rms(broyden)= 0.16580E+01 rms(prec ) = 0.23576E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3760 1.0906 0.3437 0.3437 0.3441 0.3441 0.2035 0.2035 0.1346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1290.93097238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.55823041 PAW double counting = 1676.91518831 -1576.75499607 entropy T*S EENTRO = -0.06930113 eigenvalues EBANDS = -529.37182920 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.13543715 eV energy without entropy = -40.06613602 energy(sigma->0) = -40.11233677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) : 0.1438053E+00 (-0.6641726E+00) number of electron 64.0000007 magnetization augmentation part -1.3505921 magnetization Broyden mixing: rms(total) = 0.25774E+01 rms(broyden)= 0.25754E+01 rms(prec ) = 0.34969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3517 1.1534 0.3486 0.3486 0.3379 0.3379 0.2435 0.1669 0.1142 0.1142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1298.73475991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.89033773 PAW double counting = 1699.39873842 -1599.29410670 entropy T*S EENTRO = -0.09344780 eigenvalues EBANDS = -521.67663646 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.99163182 eV energy without entropy = -39.89818403 energy(sigma->0) = -39.96048256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.4927533E+00 (-0.4147600E+00) number of electron 63.9999991 magnetization augmentation part -0.7410984 magnetization Broyden mixing: rms(total) = 0.12822E+01 rms(broyden)= 0.12789E+01 rms(prec ) = 0.18096E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3506 1.2422 0.3472 0.3472 0.3898 0.3424 0.3424 0.1558 0.1558 0.1414 0.0420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1297.26914685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.75840055 PAW double counting = 1704.15587631 -1604.02160356 entropy T*S EENTRO = -0.15324020 eigenvalues EBANDS = -522.48740766 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.49887851 eV energy without entropy = -39.34563831 energy(sigma->0) = -39.44779845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.4049407E-01 (-0.5840529E+00) number of electron 63.9999998 magnetization augmentation part -0.7773016 magnetization Broyden mixing: rms(total) = 0.14637E+01 rms(broyden)= 0.14614E+01 rms(prec ) = 0.20149E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3900 1.2978 0.9296 0.3438 0.3438 0.3085 0.3085 0.3051 0.1451 0.1451 0.1233 0.0391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1297.01506029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.59937508 PAW double counting = 1706.23967764 -1606.10335098 entropy T*S EENTRO = -0.14983924 eigenvalues EBANDS = -522.54742955 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.45838444 eV energy without entropy = -39.30854520 energy(sigma->0) = -39.40843803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.2499988E+00 (-0.2544376E+00) number of electron 63.9999990 magnetization augmentation part -0.2257502 magnetization Broyden mixing: rms(total) = 0.92486E+00 rms(broyden)= 0.92294E+00 rms(prec ) = 0.13056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4069 1.4259 1.1446 0.3433 0.3433 0.3276 0.3276 0.3149 0.2089 0.1388 0.1388 0.1301 0.0387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1293.23953871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.26798172 PAW double counting = 1704.18532134 -1604.00329860 entropy T*S EENTRO = -0.16138912 eigenvalues EBANDS = -525.77570514 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.20838561 eV energy without entropy = -39.04699648 energy(sigma->0) = -39.15458923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1746653E+00 (-0.9774608E-01) number of electron 63.9999982 magnetization augmentation part -0.2802439 magnetization Broyden mixing: rms(total) = 0.10969E+01 rms(broyden)= 0.10962E+01 rms(prec ) = 0.15191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4181 1.6975 1.1398 0.3432 0.3432 0.3254 0.3254 0.3642 0.3196 0.1403 0.1403 0.1382 0.1189 0.0387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.11700467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.07131957 PAW double counting = 1707.58178637 -1607.38117211 entropy T*S EENTRO = -0.12278602 eigenvalues EBANDS = -526.93343690 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.38305086 eV energy without entropy = -39.26026484 energy(sigma->0) = -39.34212219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.3831834E+00 (-0.1246599E+00) number of electron 63.9999982 magnetization augmentation part -0.3712187 magnetization Broyden mixing: rms(total) = 0.12293E+01 rms(broyden)= 0.12290E+01 rms(prec ) = 0.16825E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4056 1.7822 1.0615 0.5116 0.3443 0.3443 0.3225 0.3225 0.2931 0.1387 0.1387 0.1657 0.1274 0.0875 0.0387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1291.28185514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.96371012 PAW double counting = 1711.77511732 -1611.56527079 entropy T*S EENTRO = -0.12747628 eigenvalues EBANDS = -528.04870237 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.76623424 eV energy without entropy = -39.63875796 energy(sigma->0) = -39.72374215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) : 0.3692850E+00 (-0.6989883E-01) number of electron 63.9999985 magnetization augmentation part -0.3149720 magnetization Broyden mixing: rms(total) = 0.11230E+01 rms(broyden)= 0.11228E+01 rms(prec ) = 0.15305E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4122 1.7684 1.2154 0.3451 0.3451 0.4888 0.3377 0.3377 0.3304 0.3304 0.1393 0.1393 0.1518 0.1273 0.0870 0.0388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.04276580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.97360363 PAW double counting = 1708.76440271 -1608.56628958 entropy T*S EENTRO = -0.16513438 eigenvalues EBANDS = -526.87900872 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.39694924 eV energy without entropy = -39.23181487 energy(sigma->0) = -39.34190445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.2061018E+00 (-0.3643231E-01) number of electron 63.9999984 magnetization augmentation part -0.2741132 magnetization Broyden mixing: rms(total) = 0.10314E+01 rms(broyden)= 0.10311E+01 rms(prec ) = 0.14366E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4219 1.9155 1.2823 0.5491 0.5491 0.3449 0.3449 0.3258 0.3258 0.2939 0.1384 0.1384 0.1505 0.1505 0.1219 0.0804 0.0388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.66741668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.99312145 PAW double counting = 1705.08964829 -1604.91133107 entropy T*S EENTRO = -0.12806183 eigenvalues EBANDS = -526.08505049 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.19084743 eV energy without entropy = -39.06278561 energy(sigma->0) = -39.14816016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.1058106E+00 (-0.2085899E-01) number of electron 63.9999986 magnetization augmentation part -0.3897393 magnetization Broyden mixing: rms(total) = 0.79971E+00 rms(broyden)= 0.79953E+00 rms(prec ) = 0.10940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4295 2.0176 1.3247 0.6125 0.6125 0.3449 0.3449 0.3289 0.3289 0.3232 0.2315 0.1873 0.1389 0.1389 0.1246 0.1207 0.0830 0.0388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1293.04005592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.98749677 PAW double counting = 1705.58774900 -1605.41796068 entropy T*S EENTRO = -0.20401562 eigenvalues EBANDS = -525.51649327 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08503681 eV energy without entropy = -38.88102119 energy(sigma->0) = -39.01703160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2611571E-01 (-0.6501521E-02) number of electron 63.9999987 magnetization augmentation part -0.3911932 magnetization Broyden mixing: rms(total) = 0.82786E+00 rms(broyden)= 0.82776E+00 rms(prec ) = 0.11323E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4245 1.9885 1.4414 0.6327 0.6327 0.3448 0.3448 0.3296 0.3296 0.3410 0.2216 0.2216 0.1388 0.1388 0.1669 0.1316 0.1170 0.0818 0.0388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.82501208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.92908423 PAW double counting = 1705.54220779 -1605.37240227 entropy T*S EENTRO = -0.20190142 eigenvalues EBANDS = -525.70137166 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11115252 eV energy without entropy = -38.90925110 energy(sigma->0) = -39.04385205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) : 0.5501306E-01 (-0.1008533E-01) number of electron 63.9999987 magnetization augmentation part -0.4053785 magnetization Broyden mixing: rms(total) = 0.52291E+00 rms(broyden)= 0.52273E+00 rms(prec ) = 0.72846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4329 2.1041 1.3921 0.6786 0.6786 0.3448 0.3448 0.4547 0.3699 0.3235 0.3235 0.2370 0.1387 0.1387 0.1791 0.1485 0.1318 0.1157 0.0823 0.0388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.83473158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.90816022 PAW double counting = 1703.82789935 -1603.66176554 entropy T*S EENTRO = -0.24182222 eigenvalues EBANDS = -525.57212259 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05613946 eV energy without entropy = -38.81431724 energy(sigma->0) = -38.97553205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1811414E-02 (-0.2698604E-02) number of electron 63.9999987 magnetization augmentation part -0.4369041 magnetization Broyden mixing: rms(total) = 0.52126E+00 rms(broyden)= 0.52120E+00 rms(prec ) = 0.71391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4577 2.1414 1.5985 0.8158 0.8158 0.6797 0.3448 0.3448 0.3641 0.3237 0.3237 0.2572 0.1388 0.1388 0.1848 0.1848 0.1302 0.1302 0.1161 0.0822 0.0388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.76190088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.87728560 PAW double counting = 1703.71041823 -1603.54269852 entropy T*S EENTRO = -0.25506233 eigenvalues EBANDS = -525.60423586 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05795087 eV energy without entropy = -38.80288854 energy(sigma->0) = -38.97293009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.1582581E-01 (-0.5681171E-01) number of electron 63.9999992 magnetization augmentation part -0.6423196 magnetization Broyden mixing: rms(total) = 0.65565E+00 rms(broyden)= 0.65459E+00 rms(prec ) = 0.88496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4468 2.1075 1.6521 0.8479 0.8479 0.6288 0.3448 0.3448 0.3678 0.3254 0.3254 0.2449 0.2449 0.1388 0.1388 0.1916 0.1578 0.0388 0.1222 0.1222 0.1095 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.94949326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84461010 PAW double counting = 1700.61429264 -1600.45003474 entropy T*S EENTRO = -0.33802193 eigenvalues EBANDS = -525.31337240 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07377668 eV energy without entropy = -38.73575476 energy(sigma->0) = -38.96110271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) :-0.2392930E-01 (-0.2711766E-02) number of electron 63.9999993 magnetization augmentation part -0.6132817 magnetization Broyden mixing: rms(total) = 0.83935E+00 rms(broyden)= 0.83923E+00 rms(prec ) = 0.11408E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4343 2.1125 1.6561 0.8479 0.8479 0.6188 0.3448 0.3448 0.3816 0.3251 0.3251 0.2599 0.2599 0.1187 0.1388 0.1388 0.1844 0.1659 0.1244 0.1244 0.1144 0.0388 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.70348190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83213834 PAW double counting = 1699.15749173 -1598.98990470 entropy T*S EENTRO = -0.32267866 eigenvalues EBANDS = -525.58951371 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09770598 eV energy without entropy = -38.77502733 energy(sigma->0) = -38.99014643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.6700053E-01 (-0.5576491E-02) number of electron 63.9999991 magnetization augmentation part -0.5912244 magnetization Broyden mixing: rms(total) = 0.37284E+00 rms(broyden)= 0.37258E+00 rms(prec ) = 0.50581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4781 2.1942 1.6974 1.0207 1.0207 0.6620 0.4782 0.4782 0.3447 0.3447 0.4274 0.3237 0.3237 0.3318 0.2259 0.1388 0.1388 0.1774 0.1774 0.1276 0.1276 0.1154 0.0388 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.79509944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84300081 PAW double counting = 1700.02210355 -1599.85237024 entropy T*S EENTRO = -0.33483302 eigenvalues EBANDS = -525.43175003 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.03070545 eV energy without entropy = -38.69587243 energy(sigma->0) = -38.91909444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1211733E+00 (-0.6677933E-01) number of electron 63.9999987 magnetization augmentation part -0.5064696 magnetization Broyden mixing: rms(total) = 0.93950E+00 rms(broyden)= 0.93838E+00 rms(prec ) = 0.12811E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4874 2.0656 2.0656 1.0215 0.9019 0.9019 0.3447 0.3447 0.5247 0.4417 0.4417 0.3253 0.3253 0.2922 0.2922 0.2863 0.1388 0.1388 0.1770 0.1770 0.1274 0.1274 0.1154 0.0388 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.61050464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79621843 PAW double counting = 1702.89680855 -1602.71562137 entropy T*S EENTRO = -0.19383430 eigenvalues EBANDS = -525.84318832 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15187874 eV energy without entropy = -38.95804444 energy(sigma->0) = -39.08726731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.9527069E-01 (-0.4305685E-01) number of electron 63.9999992 magnetization augmentation part -0.7146377 magnetization Broyden mixing: rms(total) = 0.38323E+00 rms(broyden)= 0.38251E+00 rms(prec ) = 0.53754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5145 2.2258 2.2258 1.4098 0.8270 0.8270 0.7769 0.3447 0.3447 0.4088 0.4088 0.4523 0.3233 0.3233 0.3553 0.2445 0.2445 0.1388 0.1388 0.1761 0.1761 0.1274 0.1274 0.1154 0.0388 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1293.21904442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.82980621 PAW double counting = 1700.87608009 -1600.70569777 entropy T*S EENTRO = -0.34152150 eigenvalues EBANDS = -525.01447356 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05660805 eV energy without entropy = -38.71508656 energy(sigma->0) = -38.94276755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1396943E-01 (-0.3392288E-01) number of electron 63.9999988 magnetization augmentation part -0.4599557 magnetization Broyden mixing: rms(total) = 0.44674E+00 rms(broyden)= 0.44641E+00 rms(prec ) = 0.60679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5151 2.3896 2.3896 1.0610 1.0610 0.7251 0.7251 0.3447 0.3447 0.4382 0.4382 0.4306 0.4306 0.3229 0.3229 0.3097 0.2681 0.2681 0.1388 0.1388 0.1764 0.1764 0.0388 0.1274 0.1274 0.1154 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.25325058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76711495 PAW double counting = 1700.62458510 -1600.44105599 entropy T*S EENTRO = -0.26488008 eigenvalues EBANDS = -526.02133378 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07057749 eV energy without entropy = -38.80569741 energy(sigma->0) = -38.98228413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) : 0.1551967E-01 (-0.3701424E-02) number of electron 63.9999990 magnetization augmentation part -0.5072180 magnetization Broyden mixing: rms(total) = 0.19652E+00 rms(broyden)= 0.19643E+00 rms(prec ) = 0.26834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5359 2.8350 2.0870 1.1764 0.9870 0.9870 0.6961 0.6961 0.3447 0.3447 0.4169 0.4169 0.4493 0.4493 0.3228 0.3228 0.3095 0.2534 0.2534 0.1388 0.1388 0.1764 0.1764 0.0388 0.1274 0.1274 0.1154 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.39184770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75996726 PAW double counting = 1699.87329189 -1599.69530164 entropy T*S EENTRO = -0.29555773 eigenvalues EBANDS = -525.82385280 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05505781 eV energy without entropy = -38.75950009 energy(sigma->0) = -38.95653857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3822961E-02 (-0.4188362E-02) number of electron 63.9999991 magnetization augmentation part -0.5561349 magnetization Broyden mixing: rms(total) = 0.16889E+00 rms(broyden)= 0.16844E+00 rms(prec ) = 0.23143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5524 3.0111 2.2854 1.0996 1.0349 1.0349 0.6710 0.6710 0.6886 0.3447 0.3447 0.5482 0.4166 0.4166 0.3229 0.3229 0.3676 0.2591 0.2591 0.2476 0.1388 0.1388 0.1764 0.1764 0.0388 0.1274 0.1274 0.1154 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.40745376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75639242 PAW double counting = 1699.46753593 -1599.28898807 entropy T*S EENTRO = -0.32684468 eigenvalues EBANDS = -525.77776551 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05888078 eV energy without entropy = -38.73203609 energy(sigma->0) = -38.94993255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 547 total energy-change (2. order) :-0.4902938E-02 (-0.5532879E-02) number of electron 63.9999990 magnetization augmentation part -0.5255747 magnetization Broyden mixing: rms(total) = 0.23984E+00 rms(broyden)= 0.23958E+00 rms(prec ) = 0.32599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5790 3.6764 2.2561 1.0504 1.0504 1.0358 1.0358 0.7039 0.7039 0.3447 0.3447 0.4200 0.4200 0.4230 0.4230 0.3228 0.3228 0.3657 0.2597 0.2597 0.2517 0.1388 0.1388 0.1764 0.1764 0.0388 0.1274 0.1274 0.1154 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.41281370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75346827 PAW double counting = 1700.94222158 -1600.76314194 entropy T*S EENTRO = -0.29909227 eigenvalues EBANDS = -525.80266854 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06378371 eV energy without entropy = -38.76469145 energy(sigma->0) = -38.96408629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.2930183E-02 (-0.1488040E-02) number of electron 63.9999990 magnetization augmentation part -0.5787021 magnetization Broyden mixing: rms(total) = 0.16018E+00 rms(broyden)= 0.16014E+00 rms(prec ) = 0.22167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5978 3.8070 2.2767 1.5693 1.0098 1.0098 0.8183 0.8183 0.6714 0.6714 0.3447 0.3447 0.4270 0.4270 0.4303 0.4303 0.3228 0.3228 0.3353 0.2609 0.2609 0.2551 0.1388 0.1388 0.1764 0.1764 0.0388 0.1274 0.1274 0.1154 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.55703705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75562242 PAW double counting = 1701.43267169 -1601.25493239 entropy T*S EENTRO = -0.31518068 eigenvalues EBANDS = -525.64024042 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06085353 eV energy without entropy = -38.74567285 energy(sigma->0) = -38.95579330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.2811024E-02 (-0.2989858E-03) number of electron 63.9999990 magnetization augmentation part -0.5538222 magnetization Broyden mixing: rms(total) = 0.74622E-01 rms(broyden)= 0.74551E-01 rms(prec ) = 0.10176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6133 3.9788 2.2450 1.5952 1.2060 1.2060 0.9149 0.9149 0.6381 0.6381 0.3447 0.3447 0.4230 0.4230 0.4982 0.3228 0.3228 0.3697 0.3697 0.3539 0.2628 0.2628 0.2559 0.1388 0.1388 0.1764 0.1764 0.0388 0.1274 0.1274 0.1154 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.43827569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75068646 PAW double counting = 1701.45018874 -1601.27061069 entropy T*S EENTRO = -0.31517971 eigenvalues EBANDS = -525.75309451 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05804251 eV energy without entropy = -38.74286279 energy(sigma->0) = -38.95298260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1590404E-02 (-0.4579082E-03) number of electron 63.9999991 magnetization augmentation part -0.5599111 magnetization Broyden mixing: rms(total) = 0.46677E-01 rms(broyden)= 0.46429E-01 rms(prec ) = 0.63208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6238 4.1932 2.3804 1.7653 1.1400 1.1400 0.9240 0.9240 0.6182 0.6182 0.3447 0.3447 0.5336 0.5336 0.4242 0.4242 0.3892 0.3892 0.3228 0.3228 0.3294 0.2614 0.2614 0.2554 0.1388 0.1388 0.1764 0.1764 0.0388 0.1274 0.1274 0.1154 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.41267771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74684183 PAW double counting = 1701.31961435 -1601.13987320 entropy T*S EENTRO = -0.32325851 eigenvalues EBANDS = -525.76852257 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05963291 eV energy without entropy = -38.73637440 energy(sigma->0) = -38.95188008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.8388108E-03 (-0.9278201E-04) number of electron 63.9999990 magnetization augmentation part -0.5537440 magnetization Broyden mixing: rms(total) = 0.95593E-02 rms(broyden)= 0.95185E-02 rms(prec ) = 0.13264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6476 4.3936 2.5802 1.7284 1.3734 1.0402 1.0402 0.8919 0.8919 0.6225 0.6225 0.3447 0.3447 0.5173 0.5173 0.4246 0.4246 0.3228 0.3228 0.3670 0.3670 0.3331 0.2620 0.2620 0.2557 0.1388 0.1388 0.1764 0.1764 0.0388 0.1274 0.1274 0.1154 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.41035668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74639892 PAW double counting = 1701.58615058 -1601.40615869 entropy T*S EENTRO = -0.31985792 eigenvalues EBANDS = -525.77489083 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06047172 eV energy without entropy = -38.74061380 energy(sigma->0) = -38.95385241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1381337E-03 (-0.1297003E-04) number of electron 63.9999990 magnetization augmentation part -0.5542671 magnetization Broyden mixing: rms(total) = 0.18337E-01 rms(broyden)= 0.18322E-01 rms(prec ) = 0.25077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6762 4.5952 2.7856 2.0116 1.2803 1.2803 0.9838 0.9838 0.9423 0.6313 0.6313 0.6237 0.6237 0.3447 0.3447 0.4245 0.4245 0.4493 0.3228 0.3228 0.3731 0.3731 0.3367 0.2619 0.2619 0.2557 0.1388 0.1388 0.1764 0.1764 0.0388 0.1274 0.1274 0.1154 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.42005171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74614360 PAW double counting = 1701.72955825 -1601.54972319 entropy T*S EENTRO = -0.31892472 eigenvalues EBANDS = -525.76585498 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06060986 eV energy without entropy = -38.74168513 energy(sigma->0) = -38.95430161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1327561E-03 (-0.8880276E-04) number of electron 63.9999991 magnetization augmentation part -0.5625149 magnetization Broyden mixing: rms(total) = 0.31933E-01 rms(broyden)= 0.31898E-01 rms(prec ) = 0.43277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7063 4.9367 3.1485 2.1608 1.3718 1.3718 0.9295 0.9295 0.9019 0.9019 0.6327 0.6327 0.3447 0.3447 0.6047 0.6047 0.4246 0.4246 0.3228 0.3228 0.4204 0.3752 0.3752 0.3382 0.2620 0.2620 0.2557 0.1388 0.1388 0.1764 0.1764 0.0388 0.1274 0.1274 0.1154 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.43946772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74717822 PAW double counting = 1701.71629906 -1601.53642178 entropy T*S EENTRO = -0.32293468 eigenvalues EBANDS = -525.74363861 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06074261 eV energy without entropy = -38.73780793 energy(sigma->0) = -38.95309772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 379 total energy-change (2. order) : 0.3592723E-04 (-0.4406231E-04) number of electron 63.9999990 magnetization augmentation part -0.5529218 magnetization Broyden mixing: rms(total) = 0.14708E-01 rms(broyden)= 0.14692E-01 rms(prec ) = 0.20581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 5.1013 3.1172 2.0805 1.5679 1.2833 1.2833 0.9545 0.9545 0.7162 0.7162 0.6345 0.6345 0.3447 0.3447 0.4246 0.4246 0.5193 0.5193 0.3228 0.3228 0.3745 0.3745 0.3710 0.3466 0.2620 0.2620 0.2557 0.1388 0.1388 0.1764 0.1764 0.0388 0.1274 0.1274 0.1154 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.41338949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74634619 PAW double counting = 1701.69113755 -1601.51066074 entropy T*S EENTRO = -0.32006621 eigenvalues EBANDS = -525.77231689 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06070668 eV energy without entropy = -38.74064047 energy(sigma->0) = -38.95401795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) : 0.2675792E-05 (-0.2956115E-05) number of electron 63.9999990 magnetization augmentation part -0.5529218 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.12774853 -Hartree energ DENC = -1292.42269728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74641248 PAW double counting = 1701.64171576 -1601.46129787 entropy T*S EENTRO = -0.32050276 eigenvalues EBANDS = -525.76257723 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06070401 eV energy without entropy = -38.74020125 energy(sigma->0) = -38.95386975 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8426 2 -74.0340 3 -74.1502 4 -96.2361 5 -95.8690 6 -96.0845 7 -95.5605 8 -94.7943 9 -95.7319 10 -79.0112 11 -39.9034 12 -40.6874 13 -39.8694 14 -40.7863 15 -40.0302 16 -40.3422 17 -40.3536 18 -40.8581 19 -40.3650 20 -42.8936 21 -40.7782 22 -40.9453 23 -40.9415 24 -40.3254 25 -41.0079 26 -40.7560 27 -41.0353 28 -40.6194 29 -41.0148 E-fermi : -4.8675 XC(G=0): -3.1456 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 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2 -16.5860 2.00000 3 -16.3720 2.00000 4 -16.3487 2.00000 5 -12.9939 2.00000 6 -11.7480 2.00000 7 -11.6452 2.00000 8 -11.5809 2.00000 9 -11.5486 2.00000 10 -10.9945 2.00000 11 -7.2843 2.00000 12 -7.1865 2.00000 13 -6.5771 2.00000 14 -6.5207 2.00000 15 -6.4258 2.00000 16 -6.3456 2.00000 17 -5.9796 2.00000 18 -5.6977 2.00000 19 -5.5788 2.00001 20 -5.4095 2.00086 21 -5.3333 2.00481 22 -5.2048 2.03827 23 -5.1298 2.06887 24 -5.1006 2.06974 25 -5.0675 2.05021 26 -5.0233 1.96896 27 -4.9803 1.80643 28 -4.9476 1.62093 29 -4.9382 1.55843 30 -4.9300 1.50141 31 -4.9052 1.31291 32 -4.8782 1.09019 33 -4.8523 0.87140 34 -4.8370 0.74471 35 -4.8278 0.67103 36 -4.7870 0.37604 37 -4.7669 0.25645 38 -4.7533 0.18666 39 -4.6502 -0.06390 40 -4.6191 -0.07083 41 -4.5540 -0.04912 42 -4.4371 -0.00949 43 -4.3307 -0.00098 44 -4.2481 -0.00011 45 -4.1827 -0.00001 46 -4.0774 -0.00000 47 -3.9612 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7502 2.00000 2 -16.5860 2.00000 3 -16.3719 2.00000 4 -16.3487 2.00000 5 -12.9938 2.00000 6 -11.7480 2.00000 7 -11.6452 2.00000 8 -11.5809 2.00000 9 -11.5485 2.00000 10 -10.9945 2.00000 11 -7.2852 2.00000 12 -7.1867 2.00000 13 -6.5778 2.00000 14 -6.5183 2.00000 15 -6.4278 2.00000 16 -6.3435 2.00000 17 -5.9828 2.00000 18 -5.6920 2.00000 19 -5.5847 2.00000 20 -5.3965 2.00118 21 -5.3515 2.00329 22 -5.1639 2.05689 23 -5.1547 2.06077 24 -5.1056 2.07054 25 -5.0700 2.05274 26 -5.0198 1.95912 27 -4.9610 1.70321 28 -4.9506 1.64046 29 -4.9189 1.41928 30 -4.9147 1.38731 31 -4.8997 1.26830 32 -4.8770 1.07994 33 -4.8604 0.93966 34 -4.8488 0.84244 35 -4.8246 0.64583 36 -4.8010 0.47001 37 -4.7631 0.23577 38 -4.7525 0.18310 39 -4.6728 -0.04431 40 -4.6315 -0.07026 41 -4.5731 -0.05775 42 -4.4327 -0.00876 43 -4.3311 -0.00099 44 -4.2450 -0.00010 45 -4.1777 -0.00001 46 -4.0810 -0.00000 47 -3.9515 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.920 16.716 -0.000 0.001 0.000 0.001 -0.002 0.000 16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000 -0.000 -0.000 -7.355 0.002 0.001 -10.202 0.003 0.002 0.001 0.001 0.002 -7.356 0.005 0.003 -10.203 0.008 0.000 0.000 0.001 0.005 -7.338 0.002 0.008 -10.175 0.001 0.001 -10.202 0.003 0.002 -13.503 0.004 0.003 -0.002 -0.002 0.003 -10.203 0.008 0.004 -13.505 0.012 0.000 0.000 0.002 0.008 -10.175 0.003 0.012 -13.463 total augmentation occupancy for first ion, spin component: 1 2.804 -0.461 -0.070 0.242 -0.002 0.012 -0.033 -0.001 -0.461 0.186 0.090 -0.319 0.006 -0.012 0.032 -0.001 -0.070 0.090 1.094 -0.042 0.062 -0.048 0.027 -0.023 0.242 -0.319 -0.042 1.178 0.026 0.027 -0.091 0.009 -0.002 0.006 0.062 0.026 1.286 -0.023 0.009 -0.060 0.012 -0.012 -0.048 0.027 -0.023 0.003 -0.003 0.002 -0.033 0.032 0.027 -0.091 0.009 -0.003 0.009 -0.001 -0.001 -0.001 -0.023 0.009 -0.060 0.002 -0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -230.46656 91.73178 -321.39506 5.85157 -54.94925 6.68304 Hartree 361.92853 655.36519 275.67102 -3.72560 -55.37037 -3.43937 E(xc) -195.13682 -195.33206 -195.11462 -0.09980 -0.33828 -0.04284 Local -765.31815 -1375.67083 -584.31140 -7.74432 108.80846 -8.35806 n-local 165.55597 171.83534 164.09064 3.14120 4.65781 1.43203 augment -33.35888 -34.12150 -32.88552 -0.62806 -0.51477 -0.16127 Kinetic 665.15620 655.81732 661.46490 7.57619 4.37471 4.73736 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.1704113 -24.9054765 -27.0107498 4.3711641 6.6683146 0.8509015 in kB -19.4118702 -18.4736064 -20.0351903 3.2423055 4.9462141 0.6311552 external PRESSURE = -19.3068890 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.151E+02 0.328E+01 0.195E+02 -.145E+02 -.865E+00 -.283E+02 -.574E-01 -.366E+01 0.136E+02 0.102E-01 0.151E-01 -.513E-02 0.174E+02 0.208E+02 -.232E+02 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9.80115 -1.267014 0.120504 -2.165933 11.94628 1.40073 7.02409 -3.730014 -6.179605 -4.706995 0.41666 9.12378 3.96900 1.904975 -2.018533 -0.852452 2.16395 5.32355 4.67598 -0.228946 0.121685 0.064031 1.36717 7.50317 3.66685 -1.198553 1.807188 0.510390 7.61267 7.86916 2.11175 -0.054221 -0.042063 0.086212 5.13335 1.61861 4.78133 -1.624033 -1.125224 1.466290 12.64008 10.75269 9.75368 -0.101601 -0.842839 -0.693065 1.70965 9.66537 0.70508 -0.161268 0.056054 0.400556 4.11771 8.93100 4.06437 -0.381941 0.209925 0.015495 4.47898 6.61514 8.84782 0.323145 0.088523 0.011186 10.09415 9.09543 9.99870 0.207432 0.370521 -0.109039 14.94845 3.80818 6.43236 0.650958 0.006735 0.992926 12.44681 2.37735 7.61979 3.505425 6.500476 3.463389 10.02411 3.78170 5.57554 0.153046 -0.657778 -0.211010 11.74307 2.20071 4.43713 0.202972 -0.720154 0.994642 0.45464 10.87894 9.02307 1.380919 1.874039 -2.757722 12.28718 4.22232 9.34657 0.334536 -0.073418 -0.048242 13.29623 9.36641 8.26345 0.876488 -0.906288 1.778902 7.44548 9.76705 8.87463 -0.492401 -2.036739 0.094717 6.86288 7.91667 8.83919 0.184823 1.912257 0.034976 12.78644 0.11746 4.20135 -0.380574 1.014903 0.376930 8.34291 2.46246 3.77352 -0.166492 0.748677 0.536076 ----------------------------------------------------------------------------------- total drift: -0.003597 0.011187 -0.013582 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0607040089 eV energy without entropy= -38.7402012451 energy(sigma->0) = -38.95386975 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.123 1.595 0.001 2.719 2 1.137 1.569 0.000 2.707 3 1.142 1.565 0.000 2.707 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.010 1.403 6 0.948 0.468 0.000 1.416 7 0.938 0.446 0.004 1.388 8 0.922 0.658 0.059 1.639 9 0.938 0.461 0.009 1.408 10 1.324 2.522 0.000 3.846 11 0.112 0.000 0.000 0.112 12 0.097 0.000 0.000 0.097 13 0.116 0.000 0.000 0.116 14 0.094 0.000 0.000 0.094 15 0.100 0.000 0.000 0.100 16 0.098 0.000 0.000 0.098 17 0.098 0.000 0.000 0.098 18 0.094 0.000 0.000 0.094 19 0.096 0.000 0.000 0.096 20 0.189 0.001 0.000 0.190 21 0.093 0.000 0.000 0.093 22 0.092 0.000 0.000 0.092 23 0.094 0.000 0.000 0.094 24 0.100 0.000 0.000 0.100 25 0.088 0.000 0.000 0.088 26 0.094 0.000 0.000 0.094 27 0.088 0.000 0.000 0.088 28 0.097 0.000 0.000 0.097 29 0.092 0.000 0.000 0.092 -------------------------------------------------- tot 12.31 10.15 0.08 22.55 total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 39.323 User time (sec): 37.524 System time (sec): 1.799 Elapsed time (sec): 39.429 Maximum memory used (kb): 1238148. Average memory used (kb): N/A Minor page faults: 217946 Major page faults: 0 Voluntary context switches: 507