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 2024.09.29 22:31:27 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 0.467 0.241 0.472- 5 1.64 6 1.64 2 0.551 0.475 0.369- 6 1.64 8 1.65 3 0.334 0.380 0.658- 5 1.64 7 1.65 4 0.270 0.644 0.620- 18 0.97 7 1.65 5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.266 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.531 0.639 0.374- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.319 0.125 0.640- 5 1.49 10 0.214 0.260 0.465- 5 1.49 11 0.672 0.255 0.327- 6 1.48 12 0.683 0.354 0.551- 6 1.49 13 0.121 0.492 0.746- 7 1.48 14 0.341 0.542 0.848- 7 1.49 15 0.388 0.672 0.346- 8 1.49 16 0.617 0.704 0.272- 8 1.49 17 0.564 0.690 0.511- 8 1.50 18 0.345 0.705 0.619- 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) 0.467438160 0.240895860 0.472455230 0.551106110 0.475414080 0.368727440 0.334116810 0.379725650 0.658178850 0.269876400 0.643676440 0.620204040 0.328419290 0.249128160 0.558969110 0.598132900 0.331429630 0.431104240 0.265951330 0.514840680 0.722757970 0.530590400 0.638545860 0.373963850 0.319052220 0.125267650 0.640381790 0.214007950 0.260183660 0.464718160 0.671559220 0.255333930 0.327183290 0.683300280 0.353780530 0.551283140 0.121157620 0.492187130 0.745512620 0.341340530 0.541840840 0.848413690 0.387640840 0.671588890 0.345748280 0.617446380 0.703763560 0.271952960 0.563710210 0.689681700 0.510724260 0.345239500 0.705233710 0.618779070 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) 0.46743816 0.24089586 0.47245523 0.55110611 0.47541408 0.36872744 0.33411681 0.37972565 0.65817885 0.26987640 0.64367644 0.62020404 0.32841929 0.24912816 0.55896911 0.59813290 0.33142963 0.43110424 0.26595133 0.51484068 0.72275797 0.53059040 0.63854586 0.37396385 0.31905222 0.12526765 0.64038179 0.21400795 0.26018366 0.46471816 0.67155922 0.25533393 0.32718329 0.68330028 0.35378053 0.55128314 0.12115762 0.49218713 0.74551262 0.34134053 0.54184084 0.84841369 0.38764084 0.67158889 0.34574828 0.61744638 0.70376356 0.27195296 0.56371021 0.68968170 0.51072426 0.34523950 0.70523371 0.61877907 position of ions in cartesian coordinates (Angst): 4.67438160 2.40895860 4.72455230 5.51106110 4.75414080 3.68727440 3.34116810 3.79725650 6.58178850 2.69876400 6.43676440 6.20204040 3.28419290 2.49128160 5.58969110 5.98132900 3.31429630 4.31104240 2.65951330 5.14840680 7.22757970 5.30590400 6.38545860 3.73963850 3.19052220 1.25267650 6.40381790 2.14007950 2.60183660 4.64718160 6.71559220 2.55333930 3.27183290 6.83300280 3.53780530 5.51283140 1.21157620 4.92187130 7.45512620 3.41340530 5.41840840 8.48413690 3.87640840 6.71588890 3.45748280 6.17446380 7.03763560 2.71952960 5.63710210 6.89681700 5.10724260 3.45239500 7.05233710 6.18779070 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1347 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 : 624 total energy-change (2. order) : 0.3669244E+03 (-0.1429970E+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 = 880.69180604 -Hartree energ DENC = -2674.74391546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89581257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00487044 eigenvalues EBANDS = -271.63921363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.92443707 eV energy without entropy = 366.92930751 energy(sigma->0) = 366.92606055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3634383E+03 (-0.3500157E+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 = 880.69180604 -Hartree energ DENC = -2674.74391546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89581257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00207588 eigenvalues EBANDS = -635.08446524 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.48613178 eV energy without entropy = 3.48405590 energy(sigma->0) = 3.48543982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9911956E+02 (-0.9877672E+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 = 880.69180604 -Hartree energ DENC = -2674.74391546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89581257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02106215 eigenvalues EBANDS = -734.22301439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63343111 eV energy without entropy = -95.65449325 energy(sigma->0) = -95.64045182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4574667E+01 (-0.4564988E+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 = 880.69180604 -Hartree energ DENC = -2674.74391546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89581257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02821410 eigenvalues EBANDS = -738.80483292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20809769 eV energy without entropy = -100.23631179 energy(sigma->0) = -100.21750239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9098561E-01 (-0.9093477E-01) number of electron 50.0000093 magnetization augmentation part 2.6731883 magnetization Broyden mixing: rms(total) = 0.22258E+01 rms(broyden)= 0.22248E+01 rms(prec ) = 0.27356E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2674.74391546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89581257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02771681 eigenvalues EBANDS = -738.89532124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29908330 eV energy without entropy = -100.32680010 energy(sigma->0) = -100.30832223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8623658E+01 (-0.3104058E+01) number of electron 50.0000078 magnetization augmentation part 2.1110605 magnetization Broyden mixing: rms(total) = 0.11708E+01 rms(broyden)= 0.11704E+01 rms(prec ) = 0.13042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1698 1.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2777.73735701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65415442 PAW double counting = 3111.10123794 -3049.51986466 entropy T*S EENTRO = 0.01911857 eigenvalues EBANDS = -632.51967178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67542529 eV energy without entropy = -91.69454386 energy(sigma->0) = -91.68179815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8201702E+00 (-0.1835136E+00) number of electron 50.0000076 magnetization augmentation part 2.0240115 magnetization Broyden mixing: rms(total) = 0.48376E+00 rms(broyden)= 0.48369E+00 rms(prec ) = 0.59016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 1.1387 1.3883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2804.01005206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74807495 PAW double counting = 4746.50572092 -4685.03917481 entropy T*S EENTRO = 0.01780750 eigenvalues EBANDS = -607.40458879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85525505 eV energy without entropy = -90.87306256 energy(sigma->0) = -90.86119089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3820089E+00 (-0.5601017E-01) number of electron 50.0000076 magnetization augmentation part 2.0470755 magnetization Broyden mixing: rms(total) = 0.16792E+00 rms(broyden)= 0.16790E+00 rms(prec ) = 0.22869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 2.2077 1.1010 1.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2819.04815490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98798650 PAW double counting = 5465.52417272 -5404.06111754 entropy T*S EENTRO = 0.01699864 eigenvalues EBANDS = -593.22008883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47324618 eV energy without entropy = -90.49024482 energy(sigma->0) = -90.47891239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8579286E-01 (-0.1379147E-01) number of electron 50.0000076 magnetization augmentation part 2.0504905 magnetization Broyden mixing: rms(total) = 0.43038E-01 rms(broyden)= 0.43015E-01 rms(prec ) = 0.85574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 2.3612 1.1095 1.1095 1.4661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2835.13670729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02137340 PAW double counting = 5777.80007470 -5716.39303281 entropy T*S EENTRO = 0.01676377 eigenvalues EBANDS = -578.02288231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38745332 eV energy without entropy = -90.40421708 energy(sigma->0) = -90.39304124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.5791247E-02 (-0.4489614E-02) number of electron 50.0000076 magnetization augmentation part 2.0396084 magnetization Broyden mixing: rms(total) = 0.31508E-01 rms(broyden)= 0.31495E-01 rms(prec ) = 0.54121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5389 2.2802 2.2802 0.9053 1.1145 1.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2843.76285724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38118699 PAW double counting = 5812.03470981 -5750.64181783 entropy T*S EENTRO = 0.01652941 eigenvalues EBANDS = -569.73637044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38166207 eV energy without entropy = -90.39819148 energy(sigma->0) = -90.38717187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3755545E-02 (-0.6742932E-03) number of electron 50.0000076 magnetization augmentation part 2.0415250 magnetization Broyden mixing: rms(total) = 0.14784E-01 rms(broyden)= 0.14783E-01 rms(prec ) = 0.33152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 2.6751 1.9694 1.0850 1.0850 1.2200 1.2200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2845.01362543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34488875 PAW double counting = 5761.92945139 -5700.50501614 entropy T*S EENTRO = 0.01637880 eigenvalues EBANDS = -568.48445221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38541762 eV energy without entropy = -90.40179641 energy(sigma->0) = -90.39087721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3393898E-02 (-0.6625462E-03) number of electron 50.0000076 magnetization augmentation part 2.0458064 magnetization Broyden mixing: rms(total) = 0.12220E-01 rms(broyden)= 0.12210E-01 rms(prec ) = 0.22739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 2.7032 2.5450 0.9494 1.1299 1.1299 1.1060 1.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2847.36549120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41213264 PAW double counting = 5758.86634238 -5697.42869073 entropy T*S EENTRO = 0.01627490 eigenvalues EBANDS = -566.21633673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38881151 eV energy without entropy = -90.40508641 energy(sigma->0) = -90.39423648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2846259E-02 (-0.1130408E-03) number of electron 50.0000076 magnetization augmentation part 2.0453328 magnetization Broyden mixing: rms(total) = 0.77866E-02 rms(broyden)= 0.77861E-02 rms(prec ) = 0.14807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6697 3.4680 2.4782 2.0788 0.9294 1.0905 1.0905 1.1111 1.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2848.27089377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39714932 PAW double counting = 5738.80012327 -5677.35856122 entropy T*S EENTRO = 0.01626611 eigenvalues EBANDS = -565.30269872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39165777 eV energy without entropy = -90.40792388 energy(sigma->0) = -90.39707981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2977389E-02 (-0.1664925E-03) number of electron 50.0000076 magnetization augmentation part 2.0435130 magnetization Broyden mixing: rms(total) = 0.59926E-02 rms(broyden)= 0.59886E-02 rms(prec ) = 0.94642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7254 4.3873 2.5644 2.2958 1.1447 1.1447 1.0665 0.9054 1.0096 1.0096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2849.74871545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43405877 PAW double counting = 5751.09873397 -5689.65860538 entropy T*S EENTRO = 0.01622033 eigenvalues EBANDS = -563.86328464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39463516 eV energy without entropy = -90.41085549 energy(sigma->0) = -90.40004194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.2211706E-02 (-0.4516275E-04) number of electron 50.0000076 magnetization augmentation part 2.0426464 magnetization Broyden mixing: rms(total) = 0.40750E-02 rms(broyden)= 0.40735E-02 rms(prec ) = 0.61002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7472 5.0858 2.6644 2.3173 1.0606 1.0606 1.3233 1.0877 1.0877 0.8922 0.8922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2850.19692543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44306720 PAW double counting = 5753.92980331 -5692.49208616 entropy T*S EENTRO = 0.01617651 eigenvalues EBANDS = -563.42383954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39684687 eV energy without entropy = -90.41302338 energy(sigma->0) = -90.40223904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1127023E-02 (-0.5319450E-04) number of electron 50.0000076 magnetization augmentation part 2.0440893 magnetization Broyden mixing: rms(total) = 0.33858E-02 rms(broyden)= 0.33827E-02 rms(prec ) = 0.47970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8201 5.6621 2.9260 2.5991 1.6765 1.1248 1.1248 1.0404 1.0404 0.8710 0.9777 0.9777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2850.18954432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43431015 PAW double counting = 5750.25005754 -5688.80899104 entropy T*S EENTRO = 0.01616153 eigenvalues EBANDS = -563.42692498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39797389 eV energy without entropy = -90.41413542 energy(sigma->0) = -90.40336107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 735 total energy-change (2. order) :-0.9454060E-03 (-0.1745349E-04) number of electron 50.0000076 magnetization augmentation part 2.0443813 magnetization Broyden mixing: rms(total) = 0.21127E-02 rms(broyden)= 0.21121E-02 rms(prec ) = 0.27615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8092 6.2737 2.9732 2.4854 1.9903 0.9723 0.9723 1.1162 1.1162 0.9965 0.9965 0.9563 0.8611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2850.25635213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43256585 PAW double counting = 5751.11413155 -5689.67284996 entropy T*S EENTRO = 0.01616741 eigenvalues EBANDS = -563.35953924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39891930 eV energy without entropy = -90.41508670 energy(sigma->0) = -90.40430843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1824616E-03 (-0.4915554E-05) number of electron 50.0000076 magnetization augmentation part 2.0443246 magnetization Broyden mixing: rms(total) = 0.13704E-02 rms(broyden)= 0.13699E-02 rms(prec ) = 0.18347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8933 6.6832 3.4783 2.4740 2.3222 1.4791 1.1359 1.1359 1.0793 1.0793 0.9056 0.9056 0.9673 0.9673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2850.20788593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42937751 PAW double counting = 5750.61656088 -5689.17487126 entropy T*S EENTRO = 0.01616648 eigenvalues EBANDS = -563.40540668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39910176 eV energy without entropy = -90.41526824 energy(sigma->0) = -90.40449058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2579977E-03 (-0.5167499E-05) number of electron 50.0000076 magnetization augmentation part 2.0439016 magnetization Broyden mixing: rms(total) = 0.42948E-03 rms(broyden)= 0.42832E-03 rms(prec ) = 0.64009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9157 7.3061 3.9230 2.6348 2.3028 1.5985 0.9627 0.9627 1.1097 1.1097 1.0805 1.0805 0.9907 0.8794 0.8794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2850.22610389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43051357 PAW double counting = 5752.50312472 -5691.06191737 entropy T*S EENTRO = 0.01616255 eigenvalues EBANDS = -563.38809658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39935976 eV energy without entropy = -90.41552231 energy(sigma->0) = -90.40474727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5412497E-04 (-0.4163000E-06) number of electron 50.0000076 magnetization augmentation part 2.0438757 magnetization Broyden mixing: rms(total) = 0.40572E-03 rms(broyden)= 0.40565E-03 rms(prec ) = 0.53984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9359 7.5009 4.1755 2.6628 2.2854 1.9750 0.9793 0.9793 1.1567 1.1567 1.1820 1.1820 0.9994 0.9994 0.9223 0.8820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2850.21427840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43013520 PAW double counting = 5752.47711049 -5691.03599375 entropy T*S EENTRO = 0.01616158 eigenvalues EBANDS = -563.39950624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39941388 eV energy without entropy = -90.41557546 energy(sigma->0) = -90.40480107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.4407117E-04 (-0.5229983E-06) number of electron 50.0000076 magnetization augmentation part 2.0438862 magnetization Broyden mixing: rms(total) = 0.20484E-03 rms(broyden)= 0.20477E-03 rms(prec ) = 0.25998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9919 7.7596 4.7321 2.7124 2.7124 1.8776 1.7780 0.9740 0.9740 1.1579 1.1579 1.1555 1.1555 0.9555 0.9555 0.9061 0.9061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2850.20674117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43004130 PAW double counting = 5752.08639433 -5690.64536654 entropy T*S EENTRO = 0.01616096 eigenvalues EBANDS = -563.40690406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39945795 eV energy without entropy = -90.41561891 energy(sigma->0) = -90.40484494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1722571E-04 (-0.3388453E-06) number of electron 50.0000076 magnetization augmentation part 2.0439469 magnetization Broyden mixing: rms(total) = 0.15004E-03 rms(broyden)= 0.14993E-03 rms(prec ) = 0.19206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9526 7.8056 4.8354 2.7897 2.7897 2.0912 1.7360 0.9812 0.9812 1.1616 1.1616 1.1118 1.1118 0.9857 0.9857 0.8925 0.8925 0.8801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2850.19685089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42951674 PAW double counting = 5751.57436004 -5690.13326420 entropy T*S EENTRO = 0.01615938 eigenvalues EBANDS = -563.41635349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39947518 eV energy without entropy = -90.41563456 energy(sigma->0) = -90.40486164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2287034E-05 (-0.5651533E-07) number of electron 50.0000076 magnetization augmentation part 2.0439469 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.69180604 -Hartree energ DENC = -2850.19934236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42965729 PAW double counting = 5751.59373933 -5690.15266916 entropy T*S EENTRO = 0.01615885 eigenvalues EBANDS = -563.41397864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39947746 eV energy without entropy = -90.41563631 energy(sigma->0) = -90.40486375 -------------------------------------------------------------------------------------------------------- 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 -79.6447 2 -79.7116 3 -79.6811 4 -79.6555 5 -93.0990 6 -93.0800 7 -92.9802 8 -92.8228 9 -39.6744 10 -39.6488 11 -39.6187 12 -39.6051 13 -39.5878 14 -39.6191 15 -39.6464 16 -39.7777 17 -39.8609 18 -43.9368 E-fermi : -5.7750 XC(G=0): -2.6507 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2193 2.00000 2 -24.0149 2.00000 3 -23.6758 2.00000 4 -23.3386 2.00000 5 -14.0755 2.00000 6 -13.4689 2.00000 7 -12.6335 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0.169E+02 0.171E+02 0.289E+02 -.616E-03 0.522E-03 0.154E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67438 2.40896 4.72455 0.073290 -0.007520 -0.046767 5.51106 4.75414 3.68727 0.057816 0.015640 -0.045622 3.34117 3.79726 6.58179 -0.051659 -0.001260 0.018702 2.69876 6.43676 6.20204 0.109217 0.233517 -0.055762 3.28419 2.49128 5.58969 -0.016515 0.010352 0.003842 5.98133 3.31430 4.31104 0.038931 -0.025662 0.001192 2.65951 5.14841 7.22758 -0.028905 -0.038478 0.112075 5.30590 6.38546 3.73964 -0.202190 -0.021707 -0.035930 3.19052 1.25268 6.40382 -0.007656 -0.018757 0.052758 2.14008 2.60184 4.64718 -0.059517 0.024889 -0.019266 6.71559 2.55334 3.27183 0.001808 0.010216 -0.062907 6.83300 3.53781 5.51283 -0.014913 0.054353 0.027636 1.21158 4.92187 7.45513 -0.035537 -0.082044 0.028494 3.41341 5.41841 8.48414 -0.010560 0.046662 -0.017168 3.87641 6.71589 3.45748 0.086951 -0.028170 -0.033193 6.17446 7.03764 2.71953 0.060709 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2.949 0.010 4.203 5 0.672 0.961 0.309 1.942 6 0.671 0.959 0.309 1.939 7 0.673 0.963 0.303 1.940 8 0.686 0.977 0.205 1.868 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 162.359 User time (sec): 161.415 System time (sec): 0.944 Elapsed time (sec): 162.539 Maximum memory used (kb): 890728. Average memory used (kb): N/A Minor page faults: 177259 Major page faults: 0 Voluntary context switches: 4541