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 21:09:40 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 0.472 0.215 0.495- 6 1.64 5 1.64 2 0.561 0.451 0.399- 8 1.65 6 1.65 3 0.327 0.356 0.675- 5 1.64 7 1.65 4 0.367 0.588 0.539- 7 1.66 8 1.66 5 0.336 0.217 0.588- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.604 0.298 0.444- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.294 0.518 0.670- 14 1.50 13 1.50 3 1.65 4 1.66 8 0.506 0.598 0.447- 17 1.48 16 1.50 2 1.65 4 1.66 9 0.343 0.105 0.685- 5 1.48 10 0.218 0.207 0.498- 5 1.49 11 0.658 0.226 0.326- 6 1.49 12 0.704 0.306 0.555- 6 1.49 13 0.145 0.532 0.663- 7 1.50 14 0.346 0.572 0.800- 7 1.50 15 0.322 0.886 0.412- 16 0.494 0.675 0.320- 8 1.50 17 0.608 0.665 0.532- 8 1.48 18 0.305 0.857 0.481- 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) 0.471898050 0.215415710 0.495480810 0.561358700 0.451017270 0.398875160 0.327239330 0.355784320 0.675404760 0.367147480 0.588314410 0.538966800 0.336046220 0.216984870 0.588006310 0.603892120 0.298380040 0.444166390 0.294309970 0.517501110 0.670113410 0.505854620 0.598104240 0.447490950 0.342992920 0.105371860 0.685454350 0.217929230 0.206604560 0.497593730 0.658456650 0.226423700 0.326065490 0.703532090 0.305999290 0.555160100 0.144672680 0.531743460 0.663016680 0.345838800 0.571854620 0.800291220 0.322121770 0.885745350 0.411794790 0.493639420 0.675139490 0.319777320 0.607927510 0.664860070 0.532075960 0.305228600 0.857273590 0.481323760 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) 0.47189805 0.21541571 0.49548081 0.56135870 0.45101727 0.39887516 0.32723933 0.35578432 0.67540476 0.36714748 0.58831441 0.53896680 0.33604622 0.21698487 0.58800631 0.60389212 0.29838004 0.44416639 0.29430997 0.51750111 0.67011341 0.50585462 0.59810424 0.44749095 0.34299292 0.10537186 0.68545435 0.21792923 0.20660456 0.49759373 0.65845665 0.22642370 0.32606549 0.70353209 0.30599929 0.55516010 0.14467268 0.53174346 0.66301668 0.34583880 0.57185462 0.80029122 0.32212177 0.88574535 0.41179479 0.49363942 0.67513949 0.31977732 0.60792751 0.66486007 0.53207596 0.30522860 0.85727359 0.48132376 position of ions in cartesian coordinates (Angst): 4.71898050 2.15415710 4.95480810 5.61358700 4.51017270 3.98875160 3.27239330 3.55784320 6.75404760 3.67147480 5.88314410 5.38966800 3.36046220 2.16984870 5.88006310 6.03892120 2.98380040 4.44166390 2.94309970 5.17501110 6.70113410 5.05854620 5.98104240 4.47490950 3.42992920 1.05371860 6.85454350 2.17929230 2.06604560 4.97593730 6.58456650 2.26423700 3.26065490 7.03532090 3.05999290 5.55160100 1.44672680 5.31743460 6.63016680 3.45838800 5.71854620 8.00291220 3.22121770 8.85745350 4.11794790 4.93639420 6.75139490 3.19777320 6.07927510 6.64860070 5.32075960 3.05228600 8.57273590 4.81323760 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 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) : 0.3722407E+03 (-0.1426942E+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 = 1054.75407320 -Hartree energ DENC = -2849.10783865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92213044 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01788208 eigenvalues EBANDS = -266.07031612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.24074894 eV energy without entropy = 372.22286685 energy(sigma->0) = 372.23478824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3699613E+03 (-0.3575444E+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 = 1054.75407320 -Hartree energ DENC = -2849.10783865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92213044 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00374526 eigenvalues EBANDS = -636.01746521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.27946302 eV energy without entropy = 2.27571777 energy(sigma->0) = 2.27821460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9873835E+02 (-0.9840953E+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 = 1054.75407320 -Hartree energ DENC = -2849.10783865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92213044 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01396260 eigenvalues EBANDS = -734.76603112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.45888554 eV energy without entropy = -96.47284814 energy(sigma->0) = -96.46353974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4566230E+01 (-0.4555523E+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 = 1054.75407320 -Hartree energ DENC = -2849.10783865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92213044 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01707470 eigenvalues EBANDS = -739.33537356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.02511588 eV energy without entropy = -101.04219059 energy(sigma->0) = -101.03080745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9138654E-01 (-0.9133573E-01) number of electron 49.9999983 magnetization augmentation part 2.6950457 magnetization Broyden mixing: rms(total) = 0.22458E+01 rms(broyden)= 0.22449E+01 rms(prec ) = 0.27496E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -2849.10783865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92213044 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01681514 eigenvalues EBANDS = -739.42650054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.11650242 eV energy without entropy = -101.13331756 energy(sigma->0) = -101.12210747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8579782E+01 (-0.3082841E+01) number of electron 49.9999981 magnetization augmentation part 2.1249709 magnetization Broyden mixing: rms(total) = 0.11763E+01 rms(broyden)= 0.11760E+01 rms(prec ) = 0.13080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 1.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -2950.29435038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.71765016 PAW double counting = 3126.26489453 -3064.63312411 entropy T*S EENTRO = 0.01669891 eigenvalues EBANDS = -634.99771424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.53672074 eV energy without entropy = -92.55341965 energy(sigma->0) = -92.54228704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8393983E+00 (-0.1707735E+00) number of electron 49.9999981 magnetization augmentation part 2.0393208 magnetization Broyden mixing: rms(total) = 0.47718E+00 rms(broyden)= 0.47712E+00 rms(prec ) = 0.58102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2714 1.1186 1.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -2975.80285375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.83941198 PAW double counting = 4785.75935747 -4724.23868914 entropy T*S EENTRO = 0.01498353 eigenvalues EBANDS = -610.65875692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69732244 eV energy without entropy = -91.71230597 energy(sigma->0) = -91.70231695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3697929E+00 (-0.5553486E-01) number of electron 49.9999982 magnetization augmentation part 2.0594379 magnetization Broyden mixing: rms(total) = 0.16353E+00 rms(broyden)= 0.16351E+00 rms(prec ) = 0.22250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.1840 1.1099 1.1099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -2991.06568953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.12171579 PAW double counting = 5529.22275841 -5467.70662549 entropy T*S EENTRO = 0.01379285 eigenvalues EBANDS = -596.30270600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32752957 eV energy without entropy = -91.34132242 energy(sigma->0) = -91.33212719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8163828E-01 (-0.1287034E-01) number of electron 49.9999983 magnetization augmentation part 2.0605983 magnetization Broyden mixing: rms(total) = 0.42441E-01 rms(broyden)= 0.42420E-01 rms(prec ) = 0.85244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 2.4029 1.0912 1.0912 1.5828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3006.81237196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12378440 PAW double counting = 5816.58478863 -5755.12372307 entropy T*S EENTRO = 0.01375762 eigenvalues EBANDS = -581.42135130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24589129 eV energy without entropy = -91.25964891 energy(sigma->0) = -91.25047717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8741962E-02 (-0.3692526E-02) number of electron 49.9999982 magnetization augmentation part 2.0514644 magnetization Broyden mixing: rms(total) = 0.28370E-01 rms(broyden)= 0.28360E-01 rms(prec ) = 0.52951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6642 2.5152 2.5152 0.9630 1.1636 1.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3015.78478079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48123802 PAW double counting = 5832.61176790 -5771.16380085 entropy T*S EENTRO = 0.01404368 eigenvalues EBANDS = -572.78484168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23714933 eV energy without entropy = -91.25119301 energy(sigma->0) = -91.24183056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4668549E-02 (-0.1201677E-02) number of electron 49.9999983 magnetization augmentation part 2.0586864 magnetization Broyden mixing: rms(total) = 0.16218E-01 rms(broyden)= 0.16210E-01 rms(prec ) = 0.30779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5848 2.6148 2.2819 0.9549 1.3596 1.1489 1.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3017.93868896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41932877 PAW double counting = 5749.73907061 -5688.24588997 entropy T*S EENTRO = 0.01409043 eigenvalues EBANDS = -570.61895317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24181788 eV energy without entropy = -91.25590831 energy(sigma->0) = -91.24651469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2154120E-02 (-0.2071307E-03) number of electron 49.9999983 magnetization augmentation part 2.0568659 magnetization Broyden mixing: rms(total) = 0.91997E-02 rms(broyden)= 0.91988E-02 rms(prec ) = 0.19712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7612 3.5098 2.3931 2.1650 1.1477 1.1477 0.9221 1.0431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3020.33057866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51253390 PAW double counting = 5771.81094367 -5710.32119281 entropy T*S EENTRO = 0.01406817 eigenvalues EBANDS = -568.31897066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24397200 eV energy without entropy = -91.25804017 energy(sigma->0) = -91.24866139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.4324555E-02 (-0.2633419E-03) number of electron 49.9999983 magnetization augmentation part 2.0548657 magnetization Broyden mixing: rms(total) = 0.63742E-02 rms(broyden)= 0.63694E-02 rms(prec ) = 0.10838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6728 3.6057 2.3225 2.3225 1.1386 1.1386 0.9528 0.9508 0.9508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3022.54531509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54726933 PAW double counting = 5774.49114644 -5712.99655406 entropy T*S EENTRO = 0.01405475 eigenvalues EBANDS = -566.14812232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24829656 eV energy without entropy = -91.26235130 energy(sigma->0) = -91.25298147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1650041E-02 (-0.4625036E-04) number of electron 49.9999983 magnetization augmentation part 2.0559350 magnetization Broyden mixing: rms(total) = 0.31803E-02 rms(broyden)= 0.31791E-02 rms(prec ) = 0.68324E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8285 4.8891 2.5891 2.2917 0.9516 1.0981 1.1808 1.1808 1.1375 1.1375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3022.66926494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53922140 PAW double counting = 5771.14450861 -5709.64878423 entropy T*S EENTRO = 0.01409627 eigenvalues EBANDS = -566.01894810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24994660 eV energy without entropy = -91.26404287 energy(sigma->0) = -91.25464536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2863784E-02 (-0.6171376E-04) number of electron 49.9999983 magnetization augmentation part 2.0556170 magnetization Broyden mixing: rms(total) = 0.34892E-02 rms(broyden)= 0.34867E-02 rms(prec ) = 0.52007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8489 5.7414 2.7428 2.2264 1.7100 1.1100 1.1100 0.9416 0.9416 0.9827 0.9827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3023.05216705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53759086 PAW double counting = 5773.62562485 -5712.13213421 entropy T*S EENTRO = 0.01412586 eigenvalues EBANDS = -565.63507510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25281038 eV energy without entropy = -91.26693624 energy(sigma->0) = -91.25751900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.7742304E-03 (-0.8632217E-05) number of electron 49.9999983 magnetization augmentation part 2.0554546 magnetization Broyden mixing: rms(total) = 0.17860E-02 rms(broyden)= 0.17856E-02 rms(prec ) = 0.29781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9268 6.4809 2.8415 2.4577 1.9315 1.1226 1.1226 0.9329 1.0211 1.0211 1.1314 1.1314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3023.11981167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53648562 PAW double counting = 5772.75868230 -5711.26503153 entropy T*S EENTRO = 0.01411416 eigenvalues EBANDS = -565.56724788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25358461 eV energy without entropy = -91.26769877 energy(sigma->0) = -91.25828933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 695 total energy-change (2. order) :-0.1022615E-02 (-0.2291210E-04) number of electron 49.9999983 magnetization augmentation part 2.0555548 magnetization Broyden mixing: rms(total) = 0.17106E-02 rms(broyden)= 0.17086E-02 rms(prec ) = 0.23206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9954 7.0894 3.4794 2.5274 2.1764 1.4654 1.0563 1.0563 1.1169 1.1169 0.9168 0.9714 0.9714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3023.11114679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53420927 PAW double counting = 5772.80922971 -5711.31486912 entropy T*S EENTRO = 0.01409491 eigenvalues EBANDS = -565.57534960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25460723 eV energy without entropy = -91.26870214 energy(sigma->0) = -91.25930553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.2881851E-03 (-0.2952729E-05) number of electron 49.9999983 magnetization augmentation part 2.0556270 magnetization Broyden mixing: rms(total) = 0.11572E-02 rms(broyden)= 0.11571E-02 rms(prec ) = 0.14748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0575 7.4313 4.0589 2.7076 2.3362 1.8075 1.1060 1.1060 1.1119 1.1119 1.0559 1.0559 0.9293 0.9293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3023.06647489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53134466 PAW double counting = 5771.96768376 -5710.47302709 entropy T*S EENTRO = 0.01410209 eigenvalues EBANDS = -565.61774833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25489541 eV energy without entropy = -91.26899750 energy(sigma->0) = -91.25959611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.1296989E-03 (-0.3465940E-05) number of electron 49.9999983 magnetization augmentation part 2.0556001 magnetization Broyden mixing: rms(total) = 0.25027E-03 rms(broyden)= 0.24828E-03 rms(prec ) = 0.36051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0353 7.5575 4.3409 2.6057 2.4718 1.8442 1.1234 1.1234 1.2770 1.1258 1.1258 1.0238 1.0238 0.9256 0.9256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3023.05651839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53137093 PAW double counting = 5772.23883639 -5710.74421536 entropy T*S EENTRO = 0.01410752 eigenvalues EBANDS = -565.62783058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25502511 eV energy without entropy = -91.26913263 energy(sigma->0) = -91.25972762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.3453879E-04 (-0.3775462E-06) number of electron 49.9999983 magnetization augmentation part 2.0555622 magnetization Broyden mixing: rms(total) = 0.21994E-03 rms(broyden)= 0.21983E-03 rms(prec ) = 0.28780E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0567 7.8501 4.5958 2.8413 2.4579 1.9572 1.6684 1.1070 1.1070 1.0997 1.0997 1.1111 1.1111 0.9075 0.9684 0.9684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3023.06181063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53182003 PAW double counting = 5772.48731912 -5710.99306559 entropy T*S EENTRO = 0.01410780 eigenvalues EBANDS = -565.62265476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25505965 eV energy without entropy = -91.26916745 energy(sigma->0) = -91.25976225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.1864270E-04 (-0.2171474E-06) number of electron 49.9999983 magnetization augmentation part 2.0555399 magnetization Broyden mixing: rms(total) = 0.24987E-03 rms(broyden)= 0.24985E-03 rms(prec ) = 0.31410E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0887 7.9573 4.9456 3.0421 2.6608 2.2633 1.8019 1.1231 1.1231 1.1270 1.1270 1.1804 1.1804 1.0230 1.0230 0.9206 0.9206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3023.06546390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53205801 PAW double counting = 5772.51174225 -5711.01764954 entropy T*S EENTRO = 0.01410817 eigenvalues EBANDS = -565.61909768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25507829 eV energy without entropy = -91.26918646 energy(sigma->0) = -91.25978102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.4754339E-05 (-0.8632416E-07) number of electron 49.9999983 magnetization augmentation part 2.0555399 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.75407320 -Hartree energ DENC = -3023.06111090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53181264 PAW double counting = 5772.33940492 -5710.84525359 entropy T*S EENTRO = 0.01410614 eigenvalues EBANDS = -565.62326665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25508305 eV energy without entropy = -91.26918918 energy(sigma->0) = -91.25978509 -------------------------------------------------------------------------------------------------------- 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 -79.6574 2 -79.7187 3 -79.6831 4 -79.8317 5 -93.1099 6 -93.1424 7 -93.2836 8 -93.2285 9 -39.6642 10 -39.6459 11 -39.6976 12 -39.6320 13 -39.6895 14 -39.6722 15 -40.2987 16 -39.6877 17 -39.5730 18 -40.3098 E-fermi : -5.6988 XC(G=0): -2.6092 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2840 2.00000 2 -23.7800 2.00000 3 -23.7592 2.00000 4 -23.2289 2.00000 5 -14.2615 2.00000 6 -13.0400 2.00000 7 -13.0321 2.00000 8 -11.0513 2.00000 9 -10.2812 2.00000 10 -9.6334 2.00000 11 -9.3817 2.00000 12 -9.1705 2.00000 13 -9.1120 2.00000 14 -8.9695 2.00000 15 -8.7648 2.00000 16 -8.4623 2.00000 17 -8.1207 2.00000 18 -7.7084 2.00000 19 -7.5908 2.00000 20 -7.1652 2.00000 21 -6.9256 2.00000 22 -6.8496 2.00000 23 -6.1988 2.00232 24 -6.1650 2.00477 25 -5.8612 1.98603 26 0.1781 0.00000 27 0.2959 0.00000 28 0.4744 0.00000 29 0.5904 0.00000 30 0.7118 0.00000 31 1.2677 0.00000 32 1.4202 0.00000 33 1.4899 0.00000 34 1.5244 0.00000 35 1.7775 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2844 2.00000 2 -23.7804 2.00000 3 -23.7597 2.00000 4 -23.2294 2.00000 5 -14.2617 2.00000 6 -13.0405 2.00000 7 -13.0323 2.00000 8 -11.0518 2.00000 9 -10.2794 2.00000 10 -9.6357 2.00000 11 -9.3815 2.00000 12 -9.1717 2.00000 13 -9.1126 2.00000 14 -8.9699 2.00000 15 -8.7646 2.00000 16 -8.4630 2.00000 17 -8.1212 2.00000 18 -7.7091 2.00000 19 -7.5919 2.00000 20 -7.1666 2.00000 21 -6.9268 2.00000 22 -6.8506 2.00000 23 -6.1934 2.00261 24 -6.1665 2.00462 25 -5.8691 2.00410 26 0.2499 0.00000 27 0.3134 0.00000 28 0.5664 0.00000 29 0.6446 0.00000 30 0.7077 0.00000 31 0.9011 0.00000 32 1.4136 0.00000 33 1.5004 0.00000 34 1.6172 0.00000 35 1.7354 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-893.70327 137.08386 103.20161 1183.69496 n-local 14.56601 13.91068 15.23284 0.24427 0.50701 0.07815 augment 7.66737 7.04008 7.83092 0.07588 0.04269 0.85080 Kinetic 750.42546 732.35609 753.51812 1.20580 3.93953 25.70537 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.3803251 -2.9460527 -5.4413418 -0.3184621 0.5193259 1.4139848 in kB -7.0180576 -4.7200989 -8.7179945 -0.5102327 0.8320522 2.2654544 external PRESSURE = -6.8187170 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 ----------------------------------------------------------------------------------------------- -.339E+02 0.186E+03 0.563E+02 0.345E+02 -.202E+03 -.645E+02 -.609E+00 0.164E+02 0.814E+01 0.166E-03 -.564E-03 -.205E-03 -.116E+03 -.402E+02 0.166E+03 0.119E+03 0.413E+02 -.184E+03 -.283E+01 -.127E+01 0.191E+02 0.237E-04 0.236E-03 0.449E-04 0.712E+02 0.502E+02 -.186E+03 -.667E+02 -.543E+02 0.205E+03 -.451E+01 0.426E+01 -.187E+02 -.136E-03 0.342E-03 0.132E-03 0.930E+02 -.158E+03 0.199E+02 -.105E+03 0.170E+03 -.273E+02 0.120E+02 -.117E+02 0.732E+01 0.328E-03 0.177E-04 0.242E-03 0.111E+03 0.142E+03 -.263E+02 -.114E+03 -.144E+03 0.266E+02 0.246E+01 0.207E+01 -.388E+00 0.529E-03 -.195E-03 -.388E-03 -.168E+03 0.767E+02 0.409E+02 0.172E+03 -.780E+02 -.405E+02 -.313E+01 0.133E+01 -.345E+00 -.479E-03 -.466E-03 0.176E-03 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5.88006 0.050111 -0.024077 -0.033155 6.03892 2.98380 4.44166 -0.054551 0.004929 0.034753 2.94310 5.17501 6.70113 -0.034652 -0.215440 0.105530 5.05855 5.98104 4.47491 0.137704 0.117658 0.072862 3.42993 1.05372 6.85454 -0.004691 -0.054097 -0.017714 2.17929 2.06605 4.97594 0.021218 -0.017694 0.017336 6.58457 2.26424 3.26065 -0.019770 0.086399 0.008215 7.03532 3.05999 5.55160 -0.019262 0.016712 -0.038448 1.44673 5.31743 6.63017 0.323556 0.165295 -0.187076 3.45839 5.71855 8.00291 0.005998 0.079457 -0.330058 3.22122 8.85745 4.11795 -0.138721 -0.177937 0.543240 4.93639 6.75139 3.19777 -0.433640 -0.073186 0.257826 6.07928 6.64860 5.32076 0.091774 -0.013824 0.136474 3.05229 8.57274 4.81324 0.121718 0.244494 -0.554599 ----------------------------------------------------------------------------------- total drift: -0.010168 -0.027680 0.015607 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2550830463 eV energy without entropy= -91.2691891823 energy(sigma->0) = -91.25978509 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.976 0.005 4.216 2 1.237 2.970 0.005 4.211 3 1.237 2.970 0.005 4.212 4 1.235 2.959 0.005 4.198 5 0.673 0.957 0.306 1.936 6 0.671 0.954 0.304 1.930 7 0.669 0.937 0.293 1.899 8 0.669 0.944 0.296 1.909 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.150 14 0.150 0.001 0.000 0.151 15 0.153 0.001 0.000 0.155 16 0.150 0.001 0.000 0.151 17 0.153 0.001 0.000 0.154 18 0.153 0.001 0.000 0.154 -------------------------------------------------- tot 9.14 15.67 1.22 26.04 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 158.492 User time (sec): 157.564 System time (sec): 0.928 Elapsed time (sec): 158.647 Maximum memory used (kb): 886560. Average memory used (kb): N/A Minor page faults: 174900 Major page faults: 0 Voluntary context switches: 2849