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 10:30:06 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 0.471 0.260 0.491- 6 1.64 5 1.64 2 0.566 0.505 0.445- 6 1.63 8 1.64 3 0.281 0.356 0.664- 7 1.64 5 1.64 4 0.193 0.575 0.547- 18 0.97 7 1.66 5 0.327 0.232 0.565- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.604 0.346 0.452- 12 1.49 11 1.49 2 1.63 1 1.64 7 0.231 0.508 0.694- 14 1.50 13 1.50 3 1.64 4 1.66 8 0.591 0.662 0.408- 17 1.48 15 1.49 16 1.49 2 1.64 9 0.343 0.114 0.653- 5 1.49 10 0.226 0.208 0.457- 5 1.49 11 0.652 0.298 0.319- 6 1.49 12 0.707 0.323 0.557- 6 1.49 13 0.111 0.500 0.783- 7 1.50 14 0.342 0.582 0.763- 7 1.50 15 0.477 0.743 0.460- 8 1.49 16 0.600 0.682 0.260- 8 1.49 17 0.716 0.709 0.472- 8 1.48 18 0.172 0.669 0.540- 4 0.97 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) 0.470618190 0.260260740 0.490827330 0.565788560 0.504543980 0.444875310 0.281440130 0.355637200 0.663913920 0.192581270 0.574637160 0.547063680 0.327162380 0.232473680 0.564966720 0.604260480 0.346075730 0.451806970 0.231420970 0.508414860 0.693752050 0.590652220 0.662384270 0.408080460 0.343199630 0.113502540 0.653115640 0.226389780 0.208170410 0.457493590 0.651956090 0.298062240 0.319223580 0.706543380 0.323183220 0.557232130 0.111377720 0.499904680 0.782808060 0.341630560 0.582175060 0.763102950 0.477333200 0.743398210 0.460462600 0.599645810 0.681758970 0.260242640 0.716204070 0.708722110 0.472090390 0.171881460 0.669212650 0.540000370 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) 0.47061819 0.26026074 0.49082733 0.56578856 0.50454398 0.44487531 0.28144013 0.35563720 0.66391392 0.19258127 0.57463716 0.54706368 0.32716238 0.23247368 0.56496672 0.60426048 0.34607573 0.45180697 0.23142097 0.50841486 0.69375205 0.59065222 0.66238427 0.40808046 0.34319963 0.11350254 0.65311564 0.22638978 0.20817041 0.45749359 0.65195609 0.29806224 0.31922358 0.70654338 0.32318322 0.55723213 0.11137772 0.49990468 0.78280806 0.34163056 0.58217506 0.76310295 0.47733320 0.74339821 0.46046260 0.59964581 0.68175897 0.26024264 0.71620407 0.70872211 0.47209039 0.17188146 0.66921265 0.54000037 position of ions in cartesian coordinates (Angst): 4.70618190 2.60260740 4.90827330 5.65788560 5.04543980 4.44875310 2.81440130 3.55637200 6.63913920 1.92581270 5.74637160 5.47063680 3.27162380 2.32473680 5.64966720 6.04260480 3.46075730 4.51806970 2.31420970 5.08414860 6.93752050 5.90652220 6.62384270 4.08080460 3.43199630 1.13502540 6.53115640 2.26389780 2.08170410 4.57493590 6.51956090 2.98062240 3.19223580 7.06543380 3.23183220 5.57232130 1.11377720 4.99904680 7.82808060 3.41630560 5.82175060 7.63102950 4.77333200 7.43398210 4.60462600 5.99645810 6.81758970 2.60242640 7.16204070 7.08722110 4.72090390 1.71881460 6.69212650 5.40000370 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1344 Maximum index for augmentation-charges 4059 (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 : 624 total energy-change (2. order) : 0.3655898E+03 (-0.1430746E+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 = 847.50480780 -Hartree energ DENC = -2641.42388399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76494287 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00034001 eigenvalues EBANDS = -272.98056405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.58978061 eV energy without entropy = 365.59012062 energy(sigma->0) = 365.58989395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3649447E+03 (-0.3530775E+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 = 847.50480780 -Hartree energ DENC = -2641.42388399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76494287 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00553606 eigenvalues EBANDS = -637.93117667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.64504406 eV energy without entropy = 0.63950800 energy(sigma->0) = 0.64319870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9674425E+02 (-0.9644033E+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 = 847.50480780 -Hartree energ DENC = -2641.42388399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76494287 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02686387 eigenvalues EBANDS = -734.69675636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.09920782 eV energy without entropy = -96.12607169 energy(sigma->0) = -96.10816245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4244208E+01 (-0.4235721E+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 = 847.50480780 -Hartree energ DENC = -2641.42388399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76494287 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02792447 eigenvalues EBANDS = -738.94202489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34341575 eV energy without entropy = -100.37134023 energy(sigma->0) = -100.35272391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8182342E-01 (-0.8179508E-01) number of electron 50.0000013 magnetization augmentation part 2.6879696 magnetization Broyden mixing: rms(total) = 0.22357E+01 rms(broyden)= 0.22346E+01 rms(prec ) = 0.27495E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2641.42388399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76494287 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02793661 eigenvalues EBANDS = -739.02386045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42523917 eV energy without entropy = -100.45317579 energy(sigma->0) = -100.43455138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.8735923E+01 (-0.3151800E+01) number of electron 50.0000017 magnetization augmentation part 2.1238278 magnetization Broyden mixing: rms(total) = 0.11756E+01 rms(broyden)= 0.11752E+01 rms(prec ) = 0.13122E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 1.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2745.76085877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56247236 PAW double counting = 3116.78027186 -3055.21940256 entropy T*S EENTRO = 0.02492428 eigenvalues EBANDS = -631.21668199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68931583 eV energy without entropy = -91.71424011 energy(sigma->0) = -91.69762393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8549564E+00 (-0.1792294E+00) number of electron 50.0000017 magnetization augmentation part 2.0382445 magnetization Broyden mixing: rms(total) = 0.48557E+00 rms(broyden)= 0.48547E+00 rms(prec ) = 0.59625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 1.1180 1.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2772.23097491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66741640 PAW double counting = 4752.57696951 -4691.13928863 entropy T*S EENTRO = 0.02653169 eigenvalues EBANDS = -605.87497243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83435938 eV energy without entropy = -90.86089107 energy(sigma->0) = -90.84320328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4007903E+00 (-0.5344304E-01) number of electron 50.0000017 magnetization augmentation part 2.0563043 magnetization Broyden mixing: rms(total) = 0.18350E+00 rms(broyden)= 0.18345E+00 rms(prec ) = 0.25216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 2.0924 1.0668 1.0668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2787.79976632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93530829 PAW double counting = 5464.79081989 -5403.36349247 entropy T*S EENTRO = 0.02586527 eigenvalues EBANDS = -591.16226277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43356912 eV energy without entropy = -90.45943439 energy(sigma->0) = -90.44219088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8890839E-01 (-0.1495163E-01) number of electron 50.0000017 magnetization augmentation part 2.0670995 magnetization Broyden mixing: rms(total) = 0.63481E-01 rms(broyden)= 0.63344E-01 rms(prec ) = 0.11645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 2.2627 1.1158 1.1158 0.7455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2801.49654177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.82992681 PAW double counting = 5765.50729450 -5704.12582811 entropy T*S EENTRO = 0.02621461 eigenvalues EBANDS = -578.22568577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34466073 eV energy without entropy = -90.37087535 energy(sigma->0) = -90.35339894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1793627E-01 (-0.3817274E-02) number of electron 50.0000016 magnetization augmentation part 2.0597465 magnetization Broyden mixing: rms(total) = 0.36599E-01 rms(broyden)= 0.36588E-01 rms(prec ) = 0.73515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 2.2035 1.6517 1.0485 1.0485 0.7586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2808.11988383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16594934 PAW double counting = 5826.12284676 -5764.76531372 entropy T*S EENTRO = 0.02462165 eigenvalues EBANDS = -571.89490365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32672447 eV energy without entropy = -90.35134611 energy(sigma->0) = -90.33493168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2462769E-02 (-0.2156427E-02) number of electron 50.0000017 magnetization augmentation part 2.0518362 magnetization Broyden mixing: rms(total) = 0.33234E-01 rms(broyden)= 0.33160E-01 rms(prec ) = 0.60375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 2.3094 2.3094 1.0443 1.0443 0.7519 0.7519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2813.24513659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31849103 PAW double counting = 5800.30357006 -5738.93187434 entropy T*S EENTRO = 0.02442231 eigenvalues EBANDS = -566.93861870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32918724 eV energy without entropy = -90.35360955 energy(sigma->0) = -90.33732801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1255263E-02 (-0.3923961E-03) number of electron 50.0000017 magnetization augmentation part 2.0538313 magnetization Broyden mixing: rms(total) = 0.15820E-01 rms(broyden)= 0.15730E-01 rms(prec ) = 0.33804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 2.4802 2.4802 1.1837 1.1837 0.9598 0.7089 0.7089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2815.54854506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36534726 PAW double counting = 5773.04359914 -5711.65304005 entropy T*S EENTRO = 0.02464641 eigenvalues EBANDS = -564.70240920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33044250 eV energy without entropy = -90.35508891 energy(sigma->0) = -90.33865797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3570484E-02 (-0.5110985E-03) number of electron 50.0000016 magnetization augmentation part 2.0575950 magnetization Broyden mixing: rms(total) = 0.12018E-01 rms(broyden)= 0.12002E-01 rms(prec ) = 0.22722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 2.7291 2.4521 1.1434 1.1434 1.1634 0.8725 0.6921 0.6921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2816.89892189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37287887 PAW double counting = 5754.44194797 -5693.03236938 entropy T*S EENTRO = 0.02418862 eigenvalues EBANDS = -563.38169616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33401298 eV energy without entropy = -90.35820160 energy(sigma->0) = -90.34207586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2218266E-02 (-0.1143136E-03) number of electron 50.0000017 magnetization augmentation part 2.0570627 magnetization Broyden mixing: rms(total) = 0.77381E-02 rms(broyden)= 0.77345E-02 rms(prec ) = 0.15098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5494 3.8293 2.5357 1.9409 1.1418 1.1418 0.9904 0.9904 0.6873 0.6873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2818.24348727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40650926 PAW double counting = 5754.17329046 -5692.76443950 entropy T*S EENTRO = 0.02430295 eigenvalues EBANDS = -562.07236613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33623125 eV energy without entropy = -90.36053419 energy(sigma->0) = -90.34433223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.3877491E-02 (-0.2165527E-03) number of electron 50.0000017 magnetization augmentation part 2.0542684 magnetization Broyden mixing: rms(total) = 0.67301E-02 rms(broyden)= 0.67217E-02 rms(prec ) = 0.10883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5780 4.4847 2.5968 2.2296 1.0128 1.0128 1.0734 1.0734 0.9116 0.6926 0.6926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2819.65276525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42494848 PAW double counting = 5754.74153058 -5693.33327614 entropy T*S EENTRO = 0.02420439 eigenvalues EBANDS = -560.68470979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34010874 eV energy without entropy = -90.36431313 energy(sigma->0) = -90.34817687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1405187E-02 (-0.3695796E-04) number of electron 50.0000017 magnetization augmentation part 2.0552056 magnetization Broyden mixing: rms(total) = 0.30552E-02 rms(broyden)= 0.30374E-02 rms(prec ) = 0.57382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6803 5.5177 2.6747 2.3549 1.3689 1.0861 1.0861 1.0812 1.0812 0.6924 0.6924 0.8478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2819.74783132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41875002 PAW double counting = 5753.77252957 -5692.36217796 entropy T*S EENTRO = 0.02434180 eigenvalues EBANDS = -560.58708503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34151393 eV energy without entropy = -90.36585573 energy(sigma->0) = -90.34962786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 646 total energy-change (2. order) :-0.1724253E-02 (-0.5238034E-04) number of electron 50.0000017 magnetization augmentation part 2.0560423 magnetization Broyden mixing: rms(total) = 0.30965E-02 rms(broyden)= 0.30937E-02 rms(prec ) = 0.44138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6966 5.9783 2.8612 2.3186 2.0223 1.0597 1.0597 0.9673 0.9673 0.6906 0.6906 0.8719 0.8719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2819.78714967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41045577 PAW double counting = 5752.41810081 -5691.00764123 entropy T*S EENTRO = 0.02427428 eigenvalues EBANDS = -560.54123714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34323818 eV energy without entropy = -90.36751246 energy(sigma->0) = -90.35132960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.6845770E-03 (-0.6531636E-05) number of electron 50.0000017 magnetization augmentation part 2.0561085 magnetization Broyden mixing: rms(total) = 0.23515E-02 rms(broyden)= 0.23514E-02 rms(prec ) = 0.32225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7744 6.6766 3.2476 2.4405 2.0697 1.0476 1.0476 1.1892 1.1892 1.0516 0.6924 0.6924 0.9148 0.8078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2819.77024723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40648779 PAW double counting = 5752.50853233 -5691.09790767 entropy T*S EENTRO = 0.02427766 eigenvalues EBANDS = -560.55502462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34392276 eV energy without entropy = -90.36820041 energy(sigma->0) = -90.35201531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.3091457E-03 (-0.1510505E-04) number of electron 50.0000017 magnetization augmentation part 2.0556074 magnetization Broyden mixing: rms(total) = 0.11240E-02 rms(broyden)= 0.11212E-02 rms(prec ) = 0.15660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8453 7.0430 3.7569 2.6180 2.2387 1.6404 1.0289 1.0289 1.1492 1.1492 0.9827 0.9827 0.8311 0.6921 0.6921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2819.82023861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40868695 PAW double counting = 5754.61212691 -5693.20205102 entropy T*S EENTRO = 0.02427904 eigenvalues EBANDS = -560.50699416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34423190 eV energy without entropy = -90.36851094 energy(sigma->0) = -90.35232491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 558 total energy-change (2. order) :-0.2017788E-03 (-0.3873763E-05) number of electron 50.0000017 magnetization augmentation part 2.0553976 magnetization Broyden mixing: rms(total) = 0.91023E-03 rms(broyden)= 0.90830E-03 rms(prec ) = 0.11943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8673 7.4132 4.1890 2.6617 2.4145 1.7086 1.0421 1.0421 1.1609 1.1609 0.6922 0.6922 1.0111 1.0111 0.9839 0.8264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2819.83072242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40999402 PAW double counting = 5754.97377188 -5693.56395270 entropy T*S EENTRO = 0.02426019 eigenvalues EBANDS = -560.49774365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34443368 eV energy without entropy = -90.36869387 energy(sigma->0) = -90.35252041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4087569E-04 (-0.6621032E-06) number of electron 50.0000017 magnetization augmentation part 2.0554253 magnetization Broyden mixing: rms(total) = 0.68140E-03 rms(broyden)= 0.68133E-03 rms(prec ) = 0.89703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8598 7.6127 4.3980 2.6098 2.4236 1.6714 1.0629 1.0629 1.3831 1.1512 1.1512 0.6919 0.6919 1.0265 1.0265 0.9584 0.8350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2819.82583797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40967331 PAW double counting = 5754.46943219 -5693.05952821 entropy T*S EENTRO = 0.02426223 eigenvalues EBANDS = -560.50243509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34447456 eV energy without entropy = -90.36873678 energy(sigma->0) = -90.35256196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.2070120E-04 (-0.6825408E-06) number of electron 50.0000017 magnetization augmentation part 2.0555253 magnetization Broyden mixing: rms(total) = 0.13730E-03 rms(broyden)= 0.13604E-03 rms(prec ) = 0.20956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8714 7.7325 4.6578 2.6909 2.6909 1.9869 1.0456 1.0456 1.1409 1.1409 1.3230 1.1829 1.1829 0.6921 0.6921 0.9271 0.8407 0.8407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2819.81337739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40911185 PAW double counting = 5753.82356038 -5692.41361322 entropy T*S EENTRO = 0.02426567 eigenvalues EBANDS = -560.51440154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34449526 eV energy without entropy = -90.36876093 energy(sigma->0) = -90.35258381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.7380383E-05 (-0.3697447E-06) number of electron 50.0000017 magnetization augmentation part 2.0555253 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.50480780 -Hartree energ DENC = -2819.81023003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40896230 PAW double counting = 5753.53786042 -5692.12791082 entropy T*S EENTRO = 0.02426686 eigenvalues EBANDS = -560.51741037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34450264 eV energy without entropy = -90.36876950 energy(sigma->0) = -90.35259159 -------------------------------------------------------------------------------------------------------- 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 -79.6200 2 -79.6936 3 -79.5973 4 -79.5837 5 -93.0788 6 -93.0717 7 -92.9434 8 -92.7191 9 -39.5440 10 -39.5914 11 -39.6005 12 -39.5862 13 -39.3786 14 -39.4848 15 -39.6853 16 -39.6645 17 -39.6870 18 -43.9687 E-fermi : -5.6810 XC(G=0): -2.6810 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1611 2.00000 2 -23.9767 2.00000 3 -23.6108 2.00000 4 -23.2876 2.00000 5 -14.1446 2.00000 6 -13.4696 2.00000 7 -12.5098 2.00000 8 -11.5230 2.00000 9 -10.4623 2.00000 10 -9.8133 2.00000 11 -9.4944 2.00000 12 -9.2401 2.00000 13 -8.8268 2.00000 14 -8.5929 2.00000 15 -8.4500 2.00000 16 -8.0519 2.00000 17 -7.8399 2.00000 18 -7.4631 2.00000 19 -7.1777 2.00000 20 -6.9732 2.00000 21 -6.7845 2.00000 22 -6.4629 2.00000 23 -6.2248 2.00082 24 -5.8720 2.03956 25 -5.8334 1.95923 26 -0.1116 0.00000 27 0.1052 0.00000 28 0.4666 0.00000 29 0.6475 0.00000 30 0.9592 0.00000 31 1.2230 0.00000 32 1.3907 0.00000 33 1.4963 0.00000 34 1.5863 0.00000 35 1.6689 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1615 2.00000 2 -23.9773 2.00000 3 -23.6113 2.00000 4 -23.2882 2.00000 5 -14.1448 2.00000 6 -13.4702 2.00000 7 -12.5098 2.00000 8 -11.5240 2.00000 9 -10.4610 2.00000 10 -9.8141 2.00000 11 -9.4937 2.00000 12 -9.2438 2.00000 13 -8.8272 2.00000 14 -8.5942 2.00000 15 -8.4470 2.00000 16 -8.0535 2.00000 17 -7.8407 2.00000 18 -7.4618 2.00000 19 -7.1786 2.00000 20 -6.9726 2.00000 21 -6.7889 2.00000 22 -6.4658 2.00000 23 -6.2247 2.00083 24 -5.8723 2.03993 25 -5.8362 1.96719 26 0.0773 0.00000 27 0.1737 0.00000 28 0.4184 0.00000 29 0.5856 0.00000 30 0.9477 0.00000 31 1.0432 0.00000 32 1.3714 0.00000 33 1.4819 0.00000 34 1.5380 0.00000 35 1.5747 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1615 2.00000 2 -23.9772 2.00000 3 -23.6113 2.00000 4 -23.2883 2.00000 5 -14.1444 2.00000 6 -13.4701 2.00000 7 -12.5113 2.00000 8 -11.5235 2.00000 9 -10.4582 2.00000 10 -9.8154 2.00000 11 -9.5004 2.00000 12 -9.2399 2.00000 13 -8.8249 2.00000 14 -8.5938 2.00000 15 -8.4469 2.00000 16 -8.0556 2.00000 17 -7.8409 2.00000 18 -7.4635 2.00000 19 -7.1794 2.00000 20 -6.9710 2.00000 21 -6.7859 2.00000 22 -6.4655 2.00000 23 -6.2271 2.00078 24 -5.8726 2.04032 25 -5.8306 1.95089 26 -0.0456 0.00000 27 0.2045 0.00000 28 0.5280 0.00000 29 0.6507 0.00000 30 0.7936 0.00000 31 0.9822 0.00000 32 1.2358 0.00000 33 1.5022 0.00000 34 1.5944 0.00000 35 1.8165 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.1616 2.00000 2 -23.9772 2.00000 3 -23.6114 2.00000 4 -23.2880 2.00000 5 -14.1448 2.00000 6 -13.4699 2.00000 7 -12.5102 2.00000 8 -11.5235 2.00000 9 -10.4624 2.00000 10 -9.8140 2.00000 11 -9.4947 2.00000 12 -9.2407 2.00000 13 -8.8271 2.00000 14 -8.5936 2.00000 15 -8.4504 2.00000 16 -8.0526 2.00000 17 -7.8405 2.00000 18 -7.4638 2.00000 19 -7.1781 2.00000 20 -6.9737 2.00000 21 -6.7853 2.00000 22 -6.4635 2.00000 23 -6.2259 2.00080 24 -5.8721 2.03970 25 -5.8346 1.96268 26 -0.0714 0.00000 27 0.1334 0.00000 28 0.6020 0.00000 29 0.6597 0.00000 30 0.7202 0.00000 31 1.1772 0.00000 32 1.3613 0.00000 33 1.4467 0.00000 34 1.6471 0.00000 35 1.7323 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.1615 2.00000 2 -23.9773 2.00000 3 -23.6112 2.00000 4 -23.2882 2.00000 5 -14.1443 2.00000 6 -13.4703 2.00000 7 -12.5108 2.00000 8 -11.5241 2.00000 9 -10.4567 2.00000 10 -9.8156 2.00000 11 -9.4994 2.00000 12 -9.2433 2.00000 13 -8.8247 2.00000 14 -8.5945 2.00000 15 -8.4433 2.00000 16 -8.0568 2.00000 17 -7.8409 2.00000 18 -7.4615 2.00000 19 -7.1798 2.00000 20 -6.9696 2.00000 21 -6.7894 2.00000 22 -6.4674 2.00000 23 -6.2263 2.00079 24 -5.8721 2.03968 25 -5.8328 1.95752 26 0.1533 0.00000 27 0.2412 0.00000 28 0.5008 0.00000 29 0.6028 0.00000 30 0.8328 0.00000 31 0.9605 0.00000 32 1.2522 0.00000 33 1.3275 0.00000 34 1.4843 0.00000 35 1.6261 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1615 2.00000 2 -23.9772 2.00000 3 -23.6113 2.00000 4 -23.2881 2.00000 5 -14.1444 2.00000 6 -13.4700 2.00000 7 -12.5113 2.00000 8 -11.5236 2.00000 9 -10.4580 2.00000 10 -9.8156 2.00000 11 -9.5004 2.00000 12 -9.2399 2.00000 13 -8.8246 2.00000 14 -8.5940 2.00000 15 -8.4468 2.00000 16 -8.0557 2.00000 17 -7.8409 2.00000 18 -7.4633 2.00000 19 -7.1789 2.00000 20 -6.9709 2.00000 21 -6.7860 2.00000 22 -6.4652 2.00000 23 -6.2275 2.00077 24 -5.8721 2.03976 25 -5.8313 1.95294 26 -0.0330 0.00000 27 0.2668 0.00000 28 0.5274 0.00000 29 0.6716 0.00000 30 0.8465 0.00000 31 0.9563 0.00000 32 1.2937 0.00000 33 1.3822 0.00000 34 1.5181 0.00000 35 1.6219 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1614 2.00000 2 -23.9772 2.00000 3 -23.6114 2.00000 4 -23.2881 2.00000 5 -14.1448 2.00000 6 -13.4702 2.00000 7 -12.5098 2.00000 8 -11.5240 2.00000 9 -10.4609 2.00000 10 -9.8144 2.00000 11 -9.4936 2.00000 12 -9.2439 2.00000 13 -8.8269 2.00000 14 -8.5944 2.00000 15 -8.4470 2.00000 16 -8.0536 2.00000 17 -7.8406 2.00000 18 -7.4617 2.00000 19 -7.1782 2.00000 20 -6.9724 2.00000 21 -6.7887 2.00000 22 -6.4655 2.00000 23 -6.2253 2.00081 24 -5.8711 2.03830 25 -5.8371 1.96964 26 0.0722 0.00000 27 0.2006 0.00000 28 0.5548 0.00000 29 0.6719 0.00000 30 0.8778 0.00000 31 0.9810 0.00000 32 1.2488 0.00000 33 1.3335 0.00000 34 1.5612 0.00000 35 1.6492 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1611 2.00000 2 -23.9768 2.00000 3 -23.6109 2.00000 4 -23.2878 2.00000 5 -14.1442 2.00000 6 -13.4701 2.00000 7 -12.5105 2.00000 8 -11.5237 2.00000 9 -10.4563 2.00000 10 -9.8156 2.00000 11 -9.4990 2.00000 12 -9.2430 2.00000 13 -8.8241 2.00000 14 -8.5944 2.00000 15 -8.4429 2.00000 16 -8.0565 2.00000 17 -7.8407 2.00000 18 -7.4607 2.00000 19 -7.1786 2.00000 20 -6.9688 2.00000 21 -6.7889 2.00000 22 -6.4668 2.00000 23 -6.2263 2.00079 24 -5.8705 2.03749 25 -5.8332 1.95874 26 0.1365 0.00000 27 0.2886 0.00000 28 0.5595 0.00000 29 0.6089 0.00000 30 0.9261 0.00000 31 1.0645 0.00000 32 1.0860 0.00000 33 1.3086 0.00000 34 1.4433 0.00000 35 1.6952 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 13.672 -16.751 -0.028 -0.017 0.004 0.036 0.021 -0.005 -16.751 20.553 0.036 0.022 -0.005 -0.046 -0.027 0.006 -0.028 0.036 -10.235 0.017 -0.052 12.640 -0.023 0.069 -0.017 0.022 0.017 -10.226 0.056 -0.023 12.628 -0.075 0.004 -0.005 -0.052 0.056 -10.336 0.069 -0.075 12.775 0.036 -0.046 12.640 -0.023 0.069 -15.529 0.031 -0.093 0.021 -0.027 -0.023 12.628 -0.075 0.031 -15.512 0.100 -0.005 0.006 0.069 -0.075 12.775 -0.093 0.100 -15.711 total augmentation occupancy for first ion, spin component: 1 3.028 0.583 0.100 0.059 -0.014 0.040 0.024 -0.006 0.583 0.140 0.092 0.055 -0.013 0.018 0.011 -0.003 0.100 0.092 2.279 -0.040 0.110 0.285 -0.024 0.072 0.059 0.055 -0.040 2.280 -0.107 -0.024 0.276 -0.075 -0.014 -0.013 0.110 -0.107 2.488 0.072 -0.076 0.424 0.040 0.018 0.285 -0.024 0.072 0.040 -0.007 0.021 0.024 0.011 -0.024 0.276 -0.076 -0.007 0.039 -0.021 -0.006 -0.003 0.072 -0.075 0.424 0.021 -0.021 0.081 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 420.59008 924.74836 -497.83565 -78.30163 -120.13798 -448.01949 Hartree 1151.95161 1318.75123 349.11816 -46.65323 -81.78749 -325.58187 E(xc) -204.39154 -203.29856 -204.50981 -0.11052 -0.08537 -0.24396 Local -2164.19847 -2781.08248 -447.18086 117.92810 197.55554 764.81242 n-local 15.61278 15.53250 16.50573 -0.36190 -0.23134 0.38112 augment 8.21779 5.82174 8.17448 0.44168 0.20843 0.25369 Kinetic 761.66470 709.28611 764.47490 7.27777 4.24931 8.43751 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0199926 -2.7080423 -3.7199888 0.2202741 -0.2288994 0.0394162 in kB -4.8385637 -4.3387640 -5.9600816 0.3529182 -0.3667374 0.0631518 external PRESSURE = -5.0458031 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.438E+02 0.155E+03 0.604E+02 0.454E+02 -.167E+03 -.674E+02 -.168E+01 0.116E+02 0.700E+01 -.918E-04 -.123E-02 -.877E-04 -.448E+02 -.723E+02 0.346E+02 0.318E+02 0.723E+02 -.285E+02 0.130E+02 -.223E-01 -.615E+01 -.201E-03 0.289E-03 0.134E-03 0.555E+02 0.746E+02 -.148E+03 -.545E+02 -.814E+02 0.162E+03 -.932E+00 0.666E+01 -.140E+02 -.523E-03 0.785E-03 0.631E-03 0.104E+03 -.903E+02 0.105E+03 -.103E+03 0.635E+02 -.130E+03 -.104E+01 0.268E+02 0.258E+02 0.355E-03 -.782E-03 0.108E-02 0.806E+02 0.151E+03 0.570E+01 -.823E+02 -.154E+03 -.602E+01 0.179E+01 0.349E+01 0.470E+00 0.599E-03 0.425E-04 -.108E-03 -.152E+03 0.701E+02 0.441E+02 0.155E+03 -.716E+02 -.445E+02 -.353E+01 0.131E+01 0.483E+00 -.315E-03 -.202E-02 0.268E-03 0.448E+02 -.794E+02 -.151E+03 -.454E+02 0.813E+02 0.154E+03 0.518E+00 -.192E+01 -.256E+01 -.785E-04 -.556E-04 0.412E-03 -.433E+02 -.140E+03 0.501E+02 0.442E+02 0.144E+03 -.507E+02 -.934E+00 -.338E+01 0.515E+00 0.122E-03 0.181E-02 -.264E-03 0.206E+01 0.440E+02 -.271E+02 -.172E+01 -.466E+02 0.290E+02 -.349E+00 0.251E+01 -.189E+01 0.359E-04 -.835E-04 0.517E-04 0.359E+02 0.231E+02 0.326E+02 -.380E+02 -.236E+02 -.348E+02 0.210E+01 0.512E+00 0.228E+01 0.236E-04 -.184E-04 -.205E-04 -.254E+02 0.205E+02 0.430E+02 0.264E+02 -.215E+02 -.458E+02 -.101E+01 0.104E+01 0.282E+01 0.459E-04 -.216E-03 -.102E-03 -.407E+02 0.140E+02 -.267E+02 0.429E+02 -.145E+02 0.290E+02 -.217E+01 0.505E+00 -.226E+01 0.105E-03 -.138E-03 0.101E-03 0.361E+02 -.431E+01 -.373E+02 -.385E+02 0.415E+01 0.390E+02 0.249E+01 0.199E+00 -.185E+01 0.103E-03 -.212E-04 -.644E-04 -.221E+02 -.285E+02 -.368E+02 0.243E+02 0.300E+02 0.381E+02 -.229E+01 -.150E+01 -.146E+01 -.115E-03 -.146E-04 -.345E-04 0.156E+02 -.339E+02 -.381E+01 -.180E+02 0.356E+02 0.493E+01 0.237E+01 -.170E+01 -.110E+01 -.109E-04 0.164E-03 0.218E-04 -.721E+01 -.171E+02 0.414E+02 0.741E+01 0.175E+02 -.444E+02 -.179E+00 -.415E+00 0.306E+01 0.120E-04 0.184E-03 -.426E-04 -.330E+02 -.241E+02 -.104E+02 0.358E+02 0.252E+02 0.118E+02 -.265E+01 -.981E+00 -.136E+01 -.392E-04 0.114E-03 -.272E-04 0.306E+02 -.987E+02 0.142E+02 -.324E+02 0.107E+03 -.150E+02 0.180E+01 -.802E+01 0.866E+00 0.360E-04 0.898E-04 0.106E-03 ----------------------------------------------------------------------------------------------- -.726E+01 -.367E+02 -.107E+02 -.284E-13 0.711E-13 0.249E-13 0.726E+01 0.367E+02 0.107E+02 0.641E-04 -.111E-02 0.206E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70618 2.60261 4.90827 -0.066224 -0.009225 0.019862 5.65789 5.04544 4.44875 -0.008829 -0.024800 -0.005071 2.81440 3.55637 6.63914 0.077208 -0.223096 -0.248887 1.92581 5.74637 5.47064 0.014897 0.070344 0.012833 3.27162 2.32474 5.64967 0.010767 0.067970 0.155056 6.04260 3.46076 4.51807 -0.077250 -0.153913 0.017415 2.31421 5.08415 6.93752 -0.126877 -0.019875 0.125532 5.90652 6.62384 4.08080 -0.044889 0.130501 -0.088424 3.43200 1.13503 6.53116 -0.008333 -0.009418 -0.051048 2.26390 2.08170 4.57494 -0.009832 0.077642 0.105494 6.51956 2.98062 3.19224 -0.009166 0.039933 -0.014410 7.06543 3.23183 5.57232 0.063997 0.054821 0.031151 1.11378 4.99905 7.82808 0.082178 0.038759 -0.073829 3.41631 5.82175 7.63103 -0.051024 0.015599 -0.106674 4.77333 7.43398 4.60463 -0.062733 -0.015864 0.026766 5.99646 6.81759 2.60243 0.015507 -0.041605 0.009136 7.16204 7.08722 4.72090 0.163108 0.072500 0.042627 1.71881 6.69213 5.40000 0.037496 -0.070273 0.042470 ----------------------------------------------------------------------------------- total drift: -0.002208 -0.000254 -0.012368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3445026371 eV energy without entropy= -90.3687695001 energy(sigma->0) = -90.35259159 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.232 2.985 0.004 4.221 2 1.231 2.986 0.004 4.221 3 1.232 2.981 0.004 4.218 4 1.243 2.948 0.010 4.201 5 0.668 0.950 0.308 1.926 6 0.669 0.961 0.315 1.945 7 0.672 0.957 0.302 1.931 8 0.686 0.983 0.208 1.878 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.152 0.001 0.000 0.153 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.15 15.76 1.16 26.07 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 158.250 User time (sec): 157.410 System time (sec): 0.840 Elapsed time (sec): 158.408 Maximum memory used (kb): 886132. Average memory used (kb): N/A Minor page faults: 190853 Major page faults: 0 Voluntary context switches: 2580