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 2024.09.30 06:28:53 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 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 = 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 = 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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 3 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 0.474 0.229 0.496- 5 1.64 6 1.65 2 0.597 0.461 0.424- 6 1.64 8 1.64 3 0.308 0.349 0.677- 7 1.65 5 1.65 4 0.352 0.549 0.502- 7 1.65 8 1.65 5 0.334 0.217 0.581- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.616 0.301 0.452- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.291 0.511 0.651- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.496 0.590 0.434- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.344 0.098 0.670- 5 1.48 10 0.222 0.205 0.484- 5 1.49 11 0.660 0.234 0.327- 6 1.49 12 0.715 0.288 0.563- 6 1.49 13 0.148 0.550 0.649- 7 1.49 14 0.368 0.580 0.758- 7 1.49 15 0.343 0.919 0.502- 18 0.75 16 0.470 0.636 0.295- 8 1.48 17 0.559 0.693 0.522- 8 1.49 18 0.314 0.862 0.542- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.474115630 0.228696700 0.496114710 0.597426090 0.461427830 0.424023420 0.308469680 0.348731750 0.676753120 0.351596040 0.548880720 0.502474750 0.334217440 0.216646680 0.581220090 0.615698540 0.300645090 0.452390820 0.291098710 0.510647250 0.650904140 0.496182520 0.590485650 0.434128800 0.343758460 0.098434780 0.670409660 0.221741880 0.205072860 0.483921210 0.660245980 0.233969380 0.326836680 0.715163260 0.288187680 0.562793950 0.147870710 0.550400190 0.649121250 0.367524770 0.579837170 0.758448970 0.342653780 0.918688290 0.502452480 0.469534910 0.636313940 0.295426490 0.558754470 0.693435180 0.521509110 0.314033030 0.862016670 0.542128130 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 ---------------------------------------------------------------------------------------- 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) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.229E-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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47411563 0.22869670 0.49611471 0.59742609 0.46142783 0.42402342 0.30846968 0.34873175 0.67675312 0.35159604 0.54888072 0.50247475 0.33421744 0.21664668 0.58122009 0.61569854 0.30064509 0.45239082 0.29109871 0.51064725 0.65090414 0.49618252 0.59048565 0.43412880 0.34375846 0.09843478 0.67040966 0.22174188 0.20507286 0.48392121 0.66024598 0.23396938 0.32683668 0.71516326 0.28818768 0.56279395 0.14787071 0.55040019 0.64912125 0.36752477 0.57983717 0.75844897 0.34265378 0.91868829 0.50245248 0.46953491 0.63631394 0.29542649 0.55875447 0.69343518 0.52150911 0.31403303 0.86201667 0.54212813 position of ions in cartesian coordinates (Angst): 4.74115630 2.28696700 4.96114710 5.97426090 4.61427830 4.24023420 3.08469680 3.48731750 6.76753120 3.51596040 5.48880720 5.02474750 3.34217440 2.16646680 5.81220090 6.15698540 3.00645090 4.52390820 2.91098710 5.10647250 6.50904140 4.96182520 5.90485650 4.34128800 3.43758460 0.98434780 6.70409660 2.21741880 2.05072860 4.83921210 6.60245980 2.33969380 3.26836680 7.15163260 2.88187680 5.62793950 1.47870710 5.50400190 6.49121250 3.67524770 5.79837170 7.58448970 3.42653780 9.18688290 5.02452480 4.69534910 6.36313940 2.95426490 5.58754470 6.93435180 5.21509110 3.14033030 8.62016670 5.42128130 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3708633E+03 (-0.1432090E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -2886.97155806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12621872 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00140400 eigenvalues EBANDS = -269.94641448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.86326378 eV energy without entropy = 370.86466778 energy(sigma->0) = 370.86373178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3672290E+03 (-0.3551820E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -2886.97155806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12621872 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01194622 eigenvalues EBANDS = -637.18875906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.63426942 eV energy without entropy = 3.62232320 energy(sigma->0) = 3.63028735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1002267E+03 (-0.9993041E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -2886.97155806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12621872 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01512639 eigenvalues EBANDS = -737.41865186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.59244321 eV energy without entropy = -96.60756960 energy(sigma->0) = -96.59748534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4486970E+01 (-0.4475006E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -2886.97155806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12621872 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01856703 eigenvalues EBANDS = -741.90906279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.07941350 eV energy without entropy = -101.09798053 energy(sigma->0) = -101.08560251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9000139E-01 (-0.8994687E-01) number of electron 50.0000028 magnetization augmentation part 2.6910975 magnetization Broyden mixing: rms(total) = 0.22600E+01 rms(broyden)= 0.22591E+01 rms(prec ) = 0.27623E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -2886.97155806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12621872 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01825040 eigenvalues EBANDS = -741.99874756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16941490 eV energy without entropy = -101.18766530 energy(sigma->0) = -101.17549836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8597147E+01 (-0.3073160E+01) number of electron 50.0000024 magnetization augmentation part 2.1220668 magnetization Broyden mixing: rms(total) = 0.11833E+01 rms(broyden)= 0.11829E+01 rms(prec ) = 0.13152E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 1.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -2988.27878360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92909244 PAW double counting = 3144.61488561 -3082.98778526 entropy T*S EENTRO = 0.01902578 eigenvalues EBANDS = -637.43545800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.57226824 eV energy without entropy = -92.59129401 energy(sigma->0) = -92.57861016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8447321E+00 (-0.1740841E+00) number of electron 50.0000024 magnetization augmentation part 2.0364847 magnetization Broyden mixing: rms(total) = 0.47922E+00 rms(broyden)= 0.47916E+00 rms(prec ) = 0.58284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 1.1160 1.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3014.43177076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07973334 PAW double counting = 4838.95627246 -4777.44557197 entropy T*S EENTRO = 0.01731535 eigenvalues EBANDS = -612.47026941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72753618 eV energy without entropy = -91.74485154 energy(sigma->0) = -91.73330797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3721203E+00 (-0.5406736E-01) number of electron 50.0000024 magnetization augmentation part 2.0568954 magnetization Broyden mixing: rms(total) = 0.16175E+00 rms(broyden)= 0.16174E+00 rms(prec ) = 0.22081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.1958 1.1103 1.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3029.91941207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36708855 PAW double counting = 5601.11421904 -5539.61150223 entropy T*S EENTRO = 0.01544467 eigenvalues EBANDS = -597.88800868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35541592 eV energy without entropy = -91.37086059 energy(sigma->0) = -91.36056414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8122451E-01 (-0.1295207E-01) number of electron 50.0000024 magnetization augmentation part 2.0578105 magnetization Broyden mixing: rms(total) = 0.41956E-01 rms(broyden)= 0.41936E-01 rms(prec ) = 0.84571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5783 2.4439 1.0921 1.0921 1.6854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3045.69667327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36911206 PAW double counting = 5899.22896063 -5837.78164502 entropy T*S EENTRO = 0.01501383 eigenvalues EBANDS = -582.97571444 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27419141 eV energy without entropy = -91.28920524 energy(sigma->0) = -91.27919602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8658969E-02 (-0.4040048E-02) number of electron 50.0000024 magnetization augmentation part 2.0482237 magnetization Broyden mixing: rms(total) = 0.28651E-01 rms(broyden)= 0.28641E-01 rms(prec ) = 0.51961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6525 2.4931 2.4931 0.9597 1.1584 1.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3055.30569534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74256053 PAW double counting = 5911.91279933 -5850.47689983 entropy T*S EENTRO = 0.01541990 eigenvalues EBANDS = -573.72047184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26553244 eV energy without entropy = -91.28095234 energy(sigma->0) = -91.27067241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4461833E-02 (-0.1156000E-02) number of electron 50.0000024 magnetization augmentation part 2.0549211 magnetization Broyden mixing: rms(total) = 0.14459E-01 rms(broyden)= 0.14451E-01 rms(prec ) = 0.29700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6247 2.7411 2.0425 1.6850 0.9633 1.1581 1.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3056.85856116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66161660 PAW double counting = 5831.26888728 -5769.78846549 entropy T*S EENTRO = 0.01566692 eigenvalues EBANDS = -572.13589321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26999427 eV energy without entropy = -91.28566119 energy(sigma->0) = -91.27521658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2843810E-02 (-0.2338915E-03) number of electron 50.0000024 magnetization augmentation part 2.0544265 magnetization Broyden mixing: rms(total) = 0.93655E-02 rms(broyden)= 0.93650E-02 rms(prec ) = 0.18678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8122 3.7461 2.5610 2.0809 1.1510 1.1510 0.9628 1.0327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3059.63622206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76009231 PAW double counting = 5853.29748721 -5791.81680303 entropy T*S EENTRO = 0.01553683 eigenvalues EBANDS = -569.45968414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27283808 eV energy without entropy = -91.28837491 energy(sigma->0) = -91.27801702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3933781E-02 (-0.1753183E-03) number of electron 50.0000024 magnetization augmentation part 2.0528636 magnetization Broyden mixing: rms(total) = 0.51414E-02 rms(broyden)= 0.51386E-02 rms(prec ) = 0.93951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7390 3.7930 2.4165 2.2045 0.9401 1.1298 1.1298 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3061.50992122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77783797 PAW double counting = 5850.47651159 -5788.99275288 entropy T*S EENTRO = 0.01551343 eigenvalues EBANDS = -567.61071554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27677186 eV energy without entropy = -91.29228529 energy(sigma->0) = -91.28194300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 773 total energy-change (2. order) :-0.2702608E-02 (-0.6298581E-04) number of electron 50.0000024 magnetization augmentation part 2.0538131 magnetization Broyden mixing: rms(total) = 0.36823E-02 rms(broyden)= 0.36806E-02 rms(prec ) = 0.64650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8778 5.2064 2.4737 2.4737 1.1314 1.1314 1.3525 0.9193 1.1060 1.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3061.77905727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77365726 PAW double counting = 5851.58677486 -5790.10299189 entropy T*S EENTRO = 0.01576759 eigenvalues EBANDS = -567.34037982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27947447 eV energy without entropy = -91.29524206 energy(sigma->0) = -91.28473033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2019544E-02 (-0.3990329E-04) number of electron 50.0000024 magnetization augmentation part 2.0527576 magnetization Broyden mixing: rms(total) = 0.33036E-02 rms(broyden)= 0.33020E-02 rms(prec ) = 0.48418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8846 5.8618 2.7407 2.1401 2.0312 1.1277 1.1277 0.9448 0.9448 0.9638 0.9638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3062.20672687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78286099 PAW double counting = 5857.36868993 -5795.88885478 entropy T*S EENTRO = 0.01577984 eigenvalues EBANDS = -566.91999793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28149401 eV energy without entropy = -91.29727385 energy(sigma->0) = -91.28675396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.8508456E-03 (-0.1510828E-04) number of electron 50.0000024 magnetization augmentation part 2.0527803 magnetization Broyden mixing: rms(total) = 0.12821E-02 rms(broyden)= 0.12809E-02 rms(prec ) = 0.23369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9865 6.7763 3.0865 2.5038 1.8985 1.1704 1.1704 1.2125 0.9478 1.0430 1.0212 1.0212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3062.15976219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77527352 PAW double counting = 5854.64148686 -5793.16044051 entropy T*S EENTRO = 0.01568169 eigenvalues EBANDS = -566.96133902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28234486 eV energy without entropy = -91.29802655 energy(sigma->0) = -91.28757209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.8039969E-03 (-0.1211607E-04) number of electron 50.0000024 magnetization augmentation part 2.0529806 magnetization Broyden mixing: rms(total) = 0.15593E-02 rms(broyden)= 0.15587E-02 rms(prec ) = 0.20450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9732 7.0396 3.3734 2.4904 2.1811 1.5094 1.1459 1.1459 0.9704 0.9704 0.9113 0.9705 0.9705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3062.11682826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77290669 PAW double counting = 5854.51794033 -5793.03589641 entropy T*S EENTRO = 0.01564195 eigenvalues EBANDS = -567.00366795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28314886 eV energy without entropy = -91.29879081 energy(sigma->0) = -91.28836284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1973674E-03 (-0.1512836E-05) number of electron 50.0000024 magnetization augmentation part 2.0530590 magnetization Broyden mixing: rms(total) = 0.10270E-02 rms(broyden)= 0.10269E-02 rms(prec ) = 0.13267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9937 7.2377 3.5961 2.4666 2.4666 1.5186 1.1031 1.1031 1.1612 1.1612 1.1287 1.1287 0.9235 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3062.08904143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77047091 PAW double counting = 5852.77322133 -5791.29075738 entropy T*S EENTRO = 0.01567720 eigenvalues EBANDS = -567.02967165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28334622 eV energy without entropy = -91.29902342 energy(sigma->0) = -91.28857196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.1412998E-03 (-0.5425944E-05) number of electron 50.0000024 magnetization augmentation part 2.0529724 magnetization Broyden mixing: rms(total) = 0.86152E-03 rms(broyden)= 0.86038E-03 rms(prec ) = 0.11121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0002 7.4124 4.2418 2.5043 2.5043 1.9517 1.1148 1.1148 1.1415 1.1415 1.0731 1.0731 0.9395 0.8951 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3062.08207065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77025762 PAW double counting = 5852.87758318 -5791.39521331 entropy T*S EENTRO = 0.01572087 eigenvalues EBANDS = -567.03652004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28348752 eV energy without entropy = -91.29920840 energy(sigma->0) = -91.28872782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2961927E-04 (-0.6363375E-06) number of electron 50.0000024 magnetization augmentation part 2.0529506 magnetization Broyden mixing: rms(total) = 0.40783E-03 rms(broyden)= 0.40775E-03 rms(prec ) = 0.52774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9792 7.7116 4.4816 2.7686 2.3933 1.9629 1.0571 1.0571 1.1609 1.1609 1.0540 1.0540 0.9405 0.9405 0.9724 0.9724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3062.08569484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77095981 PAW double counting = 5853.20280844 -5791.72044249 entropy T*S EENTRO = 0.01568979 eigenvalues EBANDS = -567.03359265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28351714 eV energy without entropy = -91.29920694 energy(sigma->0) = -91.28874708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1674416E-04 (-0.4555137E-06) number of electron 50.0000024 magnetization augmentation part 2.0528961 magnetization Broyden mixing: rms(total) = 0.17510E-03 rms(broyden)= 0.17483E-03 rms(prec ) = 0.24741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9985 7.8272 4.7197 2.7041 2.5899 1.8980 1.8980 1.1064 1.1064 1.1264 1.1264 1.0251 1.0251 0.9267 0.9267 0.9852 0.9852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3062.09155280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77143212 PAW double counting = 5853.27453086 -5791.79233266 entropy T*S EENTRO = 0.01569105 eigenvalues EBANDS = -567.02805727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28353389 eV energy without entropy = -91.29922494 energy(sigma->0) = -91.28876424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.1740922E-04 (-0.2708652E-06) number of electron 50.0000024 magnetization augmentation part 2.0529134 magnetization Broyden mixing: rms(total) = 0.70401E-04 rms(broyden)= 0.70153E-04 rms(prec ) = 0.97670E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0147 7.9964 5.0337 3.0777 2.6367 2.3800 1.9504 1.0810 1.0810 1.1506 1.1506 1.0002 1.0002 1.0314 1.0314 0.9400 0.9400 0.7688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3062.08717160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77122550 PAW double counting = 5853.18108568 -5791.69895959 entropy T*S EENTRO = 0.01568195 eigenvalues EBANDS = -567.03216803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28355130 eV energy without entropy = -91.29923324 energy(sigma->0) = -91.28877861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2155838E-05 (-0.1078362E-06) number of electron 50.0000024 magnetization augmentation part 2.0529134 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.93160360 -Hartree energ DENC = -3062.08722995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77123692 PAW double counting = 5853.18544248 -5791.70332477 entropy T*S EENTRO = 0.01567962 eigenvalues EBANDS = -567.03211255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28355345 eV energy without entropy = -91.29923307 energy(sigma->0) = -91.28877999 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7247 2 -79.7254 3 -79.6805 4 -79.7520 5 -93.1212 6 -93.1802 7 -93.1674 8 -93.1747 9 -39.6563 10 -39.6200 11 -39.6721 12 -39.6468 13 -39.7522 14 -39.7370 15 -40.5784 16 -39.7413 17 -39.7130 18 -40.5664 E-fermi : -5.7149 XC(G=0): -2.5799 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3365 2.00000 2 -23.8096 2.00000 3 -23.7774 2.00000 4 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0.432E+00 0.984E+01 0.684E+01 0.628E-04 0.871E-03 -.147E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74116 2.28697 4.96115 0.143260 0.112781 -0.013935 5.97426 4.61428 4.24023 -0.128681 -0.031715 0.035037 3.08470 3.48732 6.76753 -0.009388 0.061720 -0.053658 3.51596 5.48881 5.02475 0.128685 0.083581 -0.081151 3.34217 2.16647 5.81220 -0.041952 -0.012149 0.034668 6.15699 3.00645 4.52391 -0.078943 -0.127891 0.031057 2.91099 5.10647 6.50904 -0.014711 -0.025063 0.052788 4.96183 5.90486 4.34129 -0.053573 -0.047962 0.001071 3.43758 0.98435 6.70410 -0.011115 0.067842 0.036413 2.21742 2.05073 4.83921 0.056892 -0.048951 -0.001368 6.60246 2.33969 3.26837 0.021080 0.056919 0.067318 7.15163 2.88188 5.62794 -0.028432 -0.089004 -0.036703 1.47871 5.50400 6.49121 -0.008261 -0.082779 0.055247 3.67525 5.79837 7.58449 -0.018883 0.039749 -0.018793 3.42654 9.18688 5.02452 0.026398 -0.008189 -0.067077 4.69535 6.36314 2.95426 -0.029533 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2.964 0.005 4.209 5 0.673 0.954 0.304 1.932 6 0.671 0.949 0.305 1.925 7 0.675 0.959 0.301 1.935 8 0.674 0.954 0.302 1.931 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.70 1.23 26.11 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.070 User time (sec): 161.062 System time (sec): 1.008 Elapsed time (sec): 162.410 Maximum memory used (kb): 886596. Average memory used (kb): N/A Minor page faults: 171732 Major page faults: 0 Voluntary context switches: 6071