vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 10:27:19 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 0.482 0.202 0.503- 6 1.64 5 1.65 2 0.561 0.450 0.439- 8 1.62 6 1.63 3 0.320 0.362 0.645- 5 1.63 7 1.65 4 0.353 0.596 0.517- 7 1.64 8 1.65 5 0.340 0.212 0.585- 9 1.49 10 1.49 3 1.63 1 1.65 6 0.609 0.295 0.456- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.289 0.523 0.650- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.497 0.599 0.436- 16 1.48 17 1.49 2 1.62 4 1.65 9 0.342 0.117 0.700- 5 1.49 10 0.231 0.179 0.489- 5 1.49 11 0.659 0.249 0.324- 6 1.49 12 0.714 0.288 0.562- 6 1.49 13 0.142 0.543 0.655- 7 1.49 14 0.352 0.580 0.772- 7 1.49 15 0.345 0.892 0.473- 18 0.75 16 0.471 0.637 0.295- 8 1.48 17 0.595 0.691 0.498- 8 1.49 18 0.308 0.859 0.529- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.482371370 0.202129840 0.502708430 0.561363810 0.449782190 0.439491680 0.320155630 0.361967000 0.645483410 0.353076770 0.595857730 0.517107060 0.339708560 0.211796330 0.585442810 0.608978560 0.294982010 0.456479660 0.289102390 0.523455810 0.650227840 0.496562500 0.598758790 0.436020410 0.342034540 0.117061940 0.700075130 0.231213320 0.179458330 0.488867530 0.658655090 0.248979020 0.324238240 0.713619420 0.287994140 0.561812940 0.141789910 0.543075670 0.655133150 0.352096390 0.579656070 0.772398490 0.345087560 0.891613180 0.472779470 0.470929920 0.636544340 0.295050220 0.595284300 0.690759280 0.498484510 0.308055700 0.858646310 0.529256790 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) 0.48237137 0.20212984 0.50270843 0.56136381 0.44978219 0.43949168 0.32015563 0.36196700 0.64548341 0.35307677 0.59585773 0.51710706 0.33970856 0.21179633 0.58544281 0.60897856 0.29498201 0.45647966 0.28910239 0.52345581 0.65022784 0.49656250 0.59875879 0.43602041 0.34203454 0.11706194 0.70007513 0.23121332 0.17945833 0.48886753 0.65865509 0.24897902 0.32423824 0.71361942 0.28799414 0.56181294 0.14178991 0.54307567 0.65513315 0.35209639 0.57965607 0.77239849 0.34508756 0.89161318 0.47277947 0.47092992 0.63654434 0.29505022 0.59528430 0.69075928 0.49848451 0.30805570 0.85864631 0.52925679 position of ions in cartesian coordinates (Angst): 4.82371370 2.02129840 5.02708430 5.61363810 4.49782190 4.39491680 3.20155630 3.61967000 6.45483410 3.53076770 5.95857730 5.17107060 3.39708560 2.11796330 5.85442810 6.08978560 2.94982010 4.56479660 2.89102390 5.23455810 6.50227840 4.96562500 5.98758790 4.36020410 3.42034540 1.17061940 7.00075130 2.31213320 1.79458330 4.88867530 6.58655090 2.48979020 3.24238240 7.13619420 2.87994140 5.61812940 1.41789910 5.43075670 6.55133150 3.52096390 5.79656070 7.72398490 3.45087560 8.91613180 4.72779470 4.70929920 6.36544340 2.95050220 5.95284300 6.90759280 4.98484510 3.08055700 8.58646310 5.29256790 -------------------------------------------------------------------------------------------------------- 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 1336 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3734481E+03 (-0.1432755E+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 = 1116.56624329 -Hartree energ DENC = -2905.77911254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20050411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00341023 eigenvalues EBANDS = -270.26780011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.44806297 eV energy without entropy = 373.44465274 energy(sigma->0) = 373.44692623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3695622E+03 (-0.3584548E+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 = 1116.56624329 -Hartree energ DENC = -2905.77911254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20050411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00588800 eigenvalues EBANDS = -639.83249395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.88584690 eV energy without entropy = 3.87995890 energy(sigma->0) = 3.88388423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1004051E+03 (-0.1000762E+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 = 1116.56624329 -Hartree energ DENC = -2905.77911254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20050411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01371707 eigenvalues EBANDS = -740.24539601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.51922608 eV energy without entropy = -96.53294315 energy(sigma->0) = -96.52379844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4737456E+01 (-0.4725222E+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 = 1116.56624329 -Hartree energ DENC = -2905.77911254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20050411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01665039 eigenvalues EBANDS = -744.98578503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25668179 eV energy without entropy = -101.27333218 energy(sigma->0) = -101.26223192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9300037E-01 (-0.9295953E-01) number of electron 50.0000102 magnetization augmentation part 2.7138652 magnetization Broyden mixing: rms(total) = 0.22896E+01 rms(broyden)= 0.22887E+01 rms(prec ) = 0.27922E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -2905.77911254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20050411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01640009 eigenvalues EBANDS = -745.07853510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34968216 eV energy without entropy = -101.36608225 energy(sigma->0) = -101.35514886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8745067E+01 (-0.3105293E+01) number of electron 50.0000089 magnetization augmentation part 2.1506476 magnetization Broyden mixing: rms(total) = 0.11980E+01 rms(broyden)= 0.11977E+01 rms(prec ) = 0.13310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 1.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3008.58219763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.04182492 PAW double counting = 3181.24695179 -3119.66501552 entropy T*S EENTRO = 0.01893336 eigenvalues EBANDS = -638.86650618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.60461478 eV energy without entropy = -92.62354814 energy(sigma->0) = -92.61092590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8883232E+00 (-0.1733857E+00) number of electron 50.0000087 magnetization augmentation part 2.0611112 magnetization Broyden mixing: rms(total) = 0.47865E+00 rms(broyden)= 0.47858E+00 rms(prec ) = 0.58304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.1158 1.4373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3036.14085694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27879128 PAW double counting = 4947.73346258 -4886.30306404 entropy T*S EENTRO = 0.01603294 eigenvalues EBANDS = -612.50205186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71629156 eV energy without entropy = -91.73232450 energy(sigma->0) = -91.72163587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3816040E+00 (-0.5267178E-01) number of electron 50.0000087 magnetization augmentation part 2.0792496 magnetization Broyden mixing: rms(total) = 0.16499E+00 rms(broyden)= 0.16498E+00 rms(prec ) = 0.22541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.2014 1.1138 1.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3051.97184579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.57460843 PAW double counting = 5718.00317616 -5656.59104159 entropy T*S EENTRO = 0.01409561 eigenvalues EBANDS = -597.56507482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33468751 eV energy without entropy = -91.34878312 energy(sigma->0) = -91.33938605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8797849E-01 (-0.1342313E-01) number of electron 50.0000087 magnetization augmentation part 2.0818060 magnetization Broyden mixing: rms(total) = 0.42647E-01 rms(broyden)= 0.42627E-01 rms(prec ) = 0.87337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5960 2.4539 1.0980 1.0980 1.7339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3068.04537126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58648782 PAW double counting = 6030.98174136 -5969.62418955 entropy T*S EENTRO = 0.01391377 eigenvalues EBANDS = -582.36068565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24670902 eV energy without entropy = -91.26062280 energy(sigma->0) = -91.25134695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 781 total energy-change (2. order) : 0.9559553E-02 (-0.4869230E-02) number of electron 50.0000086 magnetization augmentation part 2.0712206 magnetization Broyden mixing: rms(total) = 0.30928E-01 rms(broyden)= 0.30917E-01 rms(prec ) = 0.54109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6578 2.4911 2.4911 0.9578 1.1745 1.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3078.55089867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98585888 PAW double counting = 6039.65166336 -5978.30812053 entropy T*S EENTRO = 0.01424397 eigenvalues EBANDS = -572.23129096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23714947 eV energy without entropy = -91.25139344 energy(sigma->0) = -91.24189746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.5019523E-02 (-0.1564955E-02) number of electron 50.0000087 magnetization augmentation part 2.0794250 magnetization Broyden mixing: rms(total) = 0.16327E-01 rms(broyden)= 0.16318E-01 rms(prec ) = 0.31549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6452 2.7750 2.2198 1.6147 0.9458 1.1580 1.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3079.53534978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87222801 PAW double counting = 5955.72582158 -5894.32941867 entropy T*S EENTRO = 0.01419931 eigenvalues EBANDS = -571.19104393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24216899 eV energy without entropy = -91.25636830 energy(sigma->0) = -91.24690210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2480966E-02 (-0.2775655E-03) number of electron 50.0000087 magnetization augmentation part 2.0794175 magnetization Broyden mixing: rms(total) = 0.12313E-01 rms(broyden)= 0.12313E-01 rms(prec ) = 0.20982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8533 3.9858 2.5547 2.0926 0.9501 1.0498 1.1702 1.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3082.49243351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97219760 PAW double counting = 5974.20793472 -5912.81143997 entropy T*S EENTRO = 0.01418826 eigenvalues EBANDS = -568.33649154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24464996 eV energy without entropy = -91.25883822 energy(sigma->0) = -91.24937938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.4320037E-02 (-0.3848665E-03) number of electron 50.0000087 magnetization augmentation part 2.0747175 magnetization Broyden mixing: rms(total) = 0.67005E-02 rms(broyden)= 0.66929E-02 rms(prec ) = 0.10567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7783 4.2299 2.5310 2.1765 1.1268 1.1268 1.1208 0.9573 0.9573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3084.83857233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01863162 PAW double counting = 5984.85457014 -5923.46352037 entropy T*S EENTRO = 0.01424526 eigenvalues EBANDS = -566.03571880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24897000 eV energy without entropy = -91.26321526 energy(sigma->0) = -91.25371842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2759069E-02 (-0.7599658E-04) number of electron 50.0000087 magnetization augmentation part 2.0762776 magnetization Broyden mixing: rms(total) = 0.26754E-02 rms(broyden)= 0.26733E-02 rms(prec ) = 0.53261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9777 5.7507 2.7201 2.3405 1.6397 0.9504 1.0951 1.0951 1.1037 1.1037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3084.85854600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00209217 PAW double counting = 5981.81109052 -5920.41625221 entropy T*S EENTRO = 0.01427897 eigenvalues EBANDS = -566.00578700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25172907 eV energy without entropy = -91.26600804 energy(sigma->0) = -91.25648872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2356151E-02 (-0.3131907E-04) number of electron 50.0000087 magnetization augmentation part 2.0766264 magnetization Broyden mixing: rms(total) = 0.20000E-02 rms(broyden)= 0.19994E-02 rms(prec ) = 0.33589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9915 6.2901 2.8451 2.3087 2.0951 0.9816 0.9816 1.1622 1.1622 1.0439 1.0439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3085.09066282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00029585 PAW double counting = 5980.80022941 -5919.40684429 entropy T*S EENTRO = 0.01429903 eigenvalues EBANDS = -565.77279687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25408522 eV energy without entropy = -91.26838424 energy(sigma->0) = -91.25885156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1038700E-02 (-0.9550285E-05) number of electron 50.0000087 magnetization augmentation part 2.0768891 magnetization Broyden mixing: rms(total) = 0.13283E-02 rms(broyden)= 0.13279E-02 rms(prec ) = 0.20750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1254 7.1164 3.5972 2.6283 2.0961 1.6448 0.9445 0.9445 1.1272 1.1272 1.0763 1.0763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3085.03274774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99324722 PAW double counting = 5978.79257284 -5917.39791428 entropy T*S EENTRO = 0.01427915 eigenvalues EBANDS = -565.82595560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25512392 eV energy without entropy = -91.26940307 energy(sigma->0) = -91.25988364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.5499356E-03 (-0.9930550E-05) number of electron 50.0000087 magnetization augmentation part 2.0763181 magnetization Broyden mixing: rms(total) = 0.11761E-02 rms(broyden)= 0.11752E-02 rms(prec ) = 0.15532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0752 7.2135 3.7066 2.5900 2.1988 1.6852 1.1438 1.1438 1.1583 1.1583 0.9389 0.9828 0.9828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3085.08083811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99681221 PAW double counting = 5980.83593975 -5919.44218532 entropy T*S EENTRO = 0.01427467 eigenvalues EBANDS = -565.78107155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25567385 eV energy without entropy = -91.26994853 energy(sigma->0) = -91.26043208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1262965E-03 (-0.3602985E-05) number of electron 50.0000087 magnetization augmentation part 2.0765326 magnetization Broyden mixing: rms(total) = 0.57712E-03 rms(broyden)= 0.57637E-03 rms(prec ) = 0.76755E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0999 7.5830 4.1761 2.5524 2.5524 1.8647 1.1494 1.1494 1.1684 1.1684 1.0928 0.9541 0.9541 0.9341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3085.03408112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99446042 PAW double counting = 5978.70497366 -5917.31097519 entropy T*S EENTRO = 0.01429495 eigenvalues EBANDS = -565.82586736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25580015 eV energy without entropy = -91.27009510 energy(sigma->0) = -91.26056513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.6649224E-04 (-0.1214942E-05) number of electron 50.0000087 magnetization augmentation part 2.0764299 magnetization Broyden mixing: rms(total) = 0.40786E-03 rms(broyden)= 0.40769E-03 rms(prec ) = 0.53579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0775 7.7347 4.4767 2.6960 2.5450 1.8765 1.5532 1.0944 1.0944 1.1439 1.1439 0.9413 0.9413 0.9216 0.9216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3085.04166659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99526175 PAW double counting = 5979.21350552 -5917.81985173 entropy T*S EENTRO = 0.01429096 eigenvalues EBANDS = -565.81880105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25586664 eV energy without entropy = -91.27015761 energy(sigma->0) = -91.26063030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2534071E-04 (-0.4756746E-06) number of electron 50.0000087 magnetization augmentation part 2.0763768 magnetization Broyden mixing: rms(total) = 0.16291E-03 rms(broyden)= 0.16275E-03 rms(prec ) = 0.22080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1020 7.8740 4.8158 2.7900 2.7900 1.9699 1.9699 1.1173 1.1173 1.1382 1.1382 1.0310 1.0310 0.9568 0.9568 0.8332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3085.04127152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99528467 PAW double counting = 5979.36065219 -5917.96702785 entropy T*S EENTRO = 0.01428642 eigenvalues EBANDS = -565.81921038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25589198 eV energy without entropy = -91.27017840 energy(sigma->0) = -91.26065412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) :-0.1230185E-04 (-0.2539568E-06) number of electron 50.0000087 magnetization augmentation part 2.0764058 magnetization Broyden mixing: rms(total) = 0.76630E-04 rms(broyden)= 0.76525E-04 rms(prec ) = 0.10423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0722 7.9260 4.9236 2.8751 2.7759 2.0968 1.6460 1.6460 1.1229 1.1229 1.1532 1.1532 0.9447 0.9447 0.9704 0.9704 0.8836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3085.03793772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99509554 PAW double counting = 5979.18848000 -5917.79476795 entropy T*S EENTRO = 0.01428350 eigenvalues EBANDS = -565.82245214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25590428 eV energy without entropy = -91.27018778 energy(sigma->0) = -91.26066545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1746476E-05 (-0.5678294E-07) number of electron 50.0000087 magnetization augmentation part 2.0764058 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.56624329 -Hartree energ DENC = -3085.04305664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99539014 PAW double counting = 5979.19637995 -5917.80268463 entropy T*S EENTRO = 0.01428323 eigenvalues EBANDS = -565.81761258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25590603 eV energy without entropy = -91.27018926 energy(sigma->0) = -91.26066711 -------------------------------------------------------------------------------------------------------- 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 -79.5992 2 -79.7002 3 -79.7156 4 -79.7030 5 -93.0989 6 -93.0655 7 -93.1832 8 -93.1213 9 -39.6274 10 -39.5995 11 -39.6265 12 -39.5965 13 -39.7431 14 -39.6806 15 -40.3852 16 -39.6746 17 -39.6446 18 -40.4054 E-fermi : -5.6461 XC(G=0): -2.5842 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3369 2.00000 2 -23.7751 2.00000 3 -23.7649 2.00000 4 -23.2062 2.00000 5 -14.3408 2.00000 6 -13.2939 2.00000 7 -12.8870 2.00000 8 -11.0732 2.00000 9 -10.2973 2.00000 10 -9.5588 2.00000 11 -9.3194 2.00000 12 -9.2115 2.00000 13 -9.1474 2.00000 14 -9.0460 2.00000 15 -8.7026 2.00000 16 -8.6475 2.00000 17 -8.2624 2.00000 18 -7.5542 2.00000 19 -7.3144 2.00000 20 -7.2385 2.00000 21 -7.0664 2.00000 22 -6.7906 2.00000 23 -6.1369 2.00284 24 -6.1130 2.00470 25 -5.8086 1.98630 26 0.1612 0.00000 27 0.3551 0.00000 28 0.5375 0.00000 29 0.6314 0.00000 30 0.8069 0.00000 31 1.3549 0.00000 32 1.3931 0.00000 33 1.5102 0.00000 34 1.5727 0.00000 35 1.8299 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3374 2.00000 2 -23.7757 2.00000 3 -23.7652 2.00000 4 -23.2067 2.00000 5 -14.3410 2.00000 6 -13.2942 2.00000 7 -12.8875 2.00000 8 -11.0739 2.00000 9 -10.2958 2.00000 10 -9.5602 2.00000 11 -9.3189 2.00000 12 -9.2140 2.00000 13 -9.1477 2.00000 14 -9.0467 2.00000 15 -8.7017 2.00000 16 -8.6483 2.00000 17 -8.2625 2.00000 18 -7.5552 2.00000 19 -7.3150 2.00000 20 -7.2397 2.00000 21 -7.0679 2.00000 22 -6.7919 2.00000 23 -6.1341 2.00301 24 -6.1136 2.00464 25 -5.8146 2.00027 26 0.3025 0.00000 27 0.3454 0.00000 28 0.5445 0.00000 29 0.7087 0.00000 30 0.7944 0.00000 31 0.9539 0.00000 32 1.4646 0.00000 33 1.4964 0.00000 34 1.5557 0.00000 35 1.8071 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3373 2.00000 2 -23.7757 2.00000 3 -23.7653 2.00000 4 -23.2068 2.00000 5 -14.3403 2.00000 6 -13.2940 2.00000 7 -12.8900 2.00000 8 -11.0707 2.00000 9 -10.2560 2.00000 10 -9.5953 2.00000 11 -9.4952 2.00000 12 -9.2143 2.00000 13 -9.1050 2.00000 14 -8.8863 2.00000 15 -8.7030 2.00000 16 -8.6471 2.00000 17 -8.2750 2.00000 18 -7.5575 2.00000 19 -7.3157 2.00000 20 -7.2306 2.00000 21 -7.0659 2.00000 22 -6.8280 2.00000 23 -6.1359 2.00290 24 -6.1134 2.00466 25 -5.8066 1.98136 26 0.2401 0.00000 27 0.4143 0.00000 28 0.4925 0.00000 29 0.6498 0.00000 30 0.9505 0.00000 31 1.1579 0.00000 32 1.4275 0.00000 33 1.5140 0.00000 34 1.6352 0.00000 35 1.7611 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3375 2.00000 2 -23.7757 2.00000 3 -23.7652 2.00000 4 -23.2067 2.00000 5 -14.3410 2.00000 6 -13.2942 2.00000 7 -12.8873 2.00000 8 -11.0737 2.00000 9 -10.2971 2.00000 10 -9.5595 2.00000 11 -9.3197 2.00000 12 -9.2120 2.00000 13 -9.1479 2.00000 14 -9.0465 2.00000 15 -8.7032 2.00000 16 -8.6473 2.00000 17 -8.2634 2.00000 18 -7.5551 2.00000 19 -7.3151 2.00000 20 -7.2383 2.00000 21 -7.0670 2.00000 22 -6.7916 2.00000 23 -6.1381 2.00276 24 -6.1143 2.00458 25 -5.8108 1.99165 26 0.2796 0.00000 27 0.4426 0.00000 28 0.5872 0.00000 29 0.6617 0.00000 30 0.7331 0.00000 31 0.8458 0.00000 32 1.4217 0.00000 33 1.5812 0.00000 34 1.6871 0.00000 35 1.8176 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3375 2.00000 2 -23.7756 2.00000 3 -23.7651 2.00000 4 -23.2067 2.00000 5 -14.3403 2.00000 6 -13.2940 2.00000 7 -12.8901 2.00000 8 -11.0705 2.00000 9 -10.2541 2.00000 10 -9.5952 2.00000 11 -9.4961 2.00000 12 -9.2165 2.00000 13 -9.1050 2.00000 14 -8.8854 2.00000 15 -8.7022 2.00000 16 -8.6473 2.00000 17 -8.2747 2.00000 18 -7.5579 2.00000 19 -7.3157 2.00000 20 -7.2309 2.00000 21 -7.0667 2.00000 22 -6.8277 2.00000 23 -6.1330 2.00309 24 -6.1128 2.00471 25 -5.8119 1.99419 26 0.3460 0.00000 27 0.4799 0.00000 28 0.5439 0.00000 29 0.6229 0.00000 30 0.9590 0.00000 31 1.0543 0.00000 32 1.2829 0.00000 33 1.4457 0.00000 34 1.5794 0.00000 35 1.6794 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3373 2.00000 2 -23.7756 2.00000 3 -23.7653 2.00000 4 -23.2067 2.00000 5 -14.3403 2.00000 6 -13.2939 2.00000 7 -12.8901 2.00000 8 -11.0706 2.00000 9 -10.2556 2.00000 10 -9.5954 2.00000 11 -9.4953 2.00000 12 -9.2144 2.00000 13 -9.1052 2.00000 14 -8.8860 2.00000 15 -8.7033 2.00000 16 -8.6467 2.00000 17 -8.2755 2.00000 18 -7.5576 2.00000 19 -7.3155 2.00000 20 -7.2296 2.00000 21 -7.0657 2.00000 22 -6.8277 2.00000 23 -6.1369 2.00284 24 -6.1135 2.00465 25 -5.8081 1.98516 26 0.3459 0.00000 27 0.3888 0.00000 28 0.5889 0.00000 29 0.7044 0.00000 30 0.9360 0.00000 31 1.0459 0.00000 32 1.3786 0.00000 33 1.4209 0.00000 34 1.5535 0.00000 35 1.6186 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3374 2.00000 2 -23.7756 2.00000 3 -23.7653 2.00000 4 -23.2067 2.00000 5 -14.3410 2.00000 6 -13.2941 2.00000 7 -12.8876 2.00000 8 -11.0739 2.00000 9 -10.2955 2.00000 10 -9.5605 2.00000 11 -9.3189 2.00000 12 -9.2140 2.00000 13 -9.1477 2.00000 14 -9.0467 2.00000 15 -8.7019 2.00000 16 -8.6478 2.00000 17 -8.2630 2.00000 18 -7.5551 2.00000 19 -7.3149 2.00000 20 -7.2387 2.00000 21 -7.0675 2.00000 22 -6.7921 2.00000 23 -6.1350 2.00296 24 -6.1136 2.00464 25 -5.8161 2.00360 26 0.3010 0.00000 27 0.3808 0.00000 28 0.6309 0.00000 29 0.7552 0.00000 30 0.8678 0.00000 31 0.9740 0.00000 32 1.1975 0.00000 33 1.5502 0.00000 34 1.6384 0.00000 35 1.7085 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3369 2.00000 2 -23.7754 2.00000 3 -23.7649 2.00000 4 -23.2062 2.00000 5 -14.3402 2.00000 6 -13.2937 2.00000 7 -12.8900 2.00000 8 -11.0703 2.00000 9 -10.2536 2.00000 10 -9.5949 2.00000 11 -9.4957 2.00000 12 -9.2163 2.00000 13 -9.1048 2.00000 14 -8.8848 2.00000 15 -8.7021 2.00000 16 -8.6465 2.00000 17 -8.2749 2.00000 18 -7.5572 2.00000 19 -7.3147 2.00000 20 -7.2294 2.00000 21 -7.0658 2.00000 22 -6.8274 2.00000 23 -6.1336 2.00305 24 -6.1122 2.00478 25 -5.8130 1.99668 26 0.3597 0.00000 27 0.4838 0.00000 28 0.5635 0.00000 29 0.6690 0.00000 30 1.0486 0.00000 31 1.1989 0.00000 32 1.2738 0.00000 33 1.4501 0.00000 34 1.5736 0.00000 35 1.6324 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.665 -16.742 -0.048 -0.016 0.005 0.060 0.021 -0.006 -16.742 20.542 0.061 0.021 -0.006 -0.077 -0.026 0.008 -0.048 0.061 -10.235 0.012 -0.036 12.640 -0.016 0.048 -0.016 0.021 0.012 -10.231 0.061 -0.016 12.635 -0.082 0.005 -0.006 -0.036 0.061 -10.326 0.048 -0.082 12.762 0.060 -0.077 12.640 -0.016 0.048 -15.530 0.021 -0.064 0.021 -0.026 -0.016 12.635 -0.082 0.021 -15.522 0.110 -0.006 0.008 0.048 -0.082 12.762 -0.064 0.110 -15.693 total augmentation occupancy for first ion, spin component: 1 3.009 0.572 0.172 0.054 -0.016 0.069 0.022 -0.007 0.572 0.140 0.156 0.053 -0.017 0.032 0.010 -0.003 0.172 0.156 2.276 -0.026 0.073 0.286 -0.017 0.049 0.054 0.053 -0.026 2.283 -0.113 -0.017 0.283 -0.083 -0.016 -0.017 0.073 -0.113 2.459 0.049 -0.083 0.411 0.069 0.032 0.286 -0.017 0.049 0.040 -0.005 0.014 0.022 0.010 -0.017 0.283 -0.083 -0.005 0.041 -0.023 -0.007 -0.003 0.049 -0.083 0.411 0.014 -0.023 0.077 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 216.31504 1403.18310 -502.93392 -145.94744 -123.46016 -692.13317 Hartree 897.73739 1814.18823 373.11705 -97.14525 -76.89221 -447.27016 E(xc) -204.74153 -204.05551 -205.13631 -0.13343 -0.15309 -0.62618 Local -1691.68973 -3772.24047 -463.08161 239.11820 194.24337 1115.57825 n-local 14.91587 12.83590 15.41038 0.84206 0.09287 0.43674 augment 7.64076 7.08594 8.19529 0.06880 0.17153 0.74657 Kinetic 749.51282 730.27295 763.91536 2.78983 6.05038 23.55655 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7763243 -1.1968148 -2.9807041 -0.4072361 0.0526924 0.2886066 in kB -4.4481638 -1.9175096 -4.7756166 -0.6524645 0.0844226 0.4623989 external PRESSURE = -3.7137633 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 ----------------------------------------------------------------------------------------------- -.495E+02 0.198E+03 0.472E+02 0.515E+02 -.218E+03 -.539E+02 -.225E+01 0.195E+02 0.681E+01 0.305E-04 -.394E-03 -.123E-03 -.146E+03 -.439E+02 0.975E+02 0.149E+03 0.448E+02 -.100E+03 -.344E+01 -.926E+00 0.279E+01 0.154E-04 0.390E-05 -.780E-04 0.994E+02 0.423E+02 -.158E+03 -.972E+02 -.435E+02 0.169E+03 -.231E+01 0.161E+01 -.112E+02 -.146E-03 -.349E-04 0.710E-04 0.115E+03 -.161E+03 0.476E+02 -.130E+03 0.174E+03 -.581E+02 0.150E+02 -.128E+02 0.105E+02 0.392E-04 0.238E-03 0.884E-04 0.108E+03 0.144E+03 -.370E+02 -.111E+03 -.146E+03 0.373E+02 0.262E+01 0.207E+01 -.460E+00 0.301E-03 -.269E-03 -.194E-03 -.175E+03 0.745E+02 0.487E+02 0.177E+03 -.754E+02 -.490E+02 -.276E+01 0.976E+00 0.238E+00 -.245E-03 -.376E-03 0.615E-04 0.112E+03 -.857E+02 -.133E+03 -.114E+03 0.874E+02 0.136E+03 0.136E+01 -.206E+01 -.276E+01 -.975E-05 0.253E-03 0.844E-04 -.724E+02 -.149E+03 0.922E+02 0.745E+02 0.151E+03 -.938E+02 -.205E+01 -.208E+01 0.165E+01 -.114E-03 0.236E-03 -.297E-04 0.819E+01 0.354E+02 -.394E+02 -.811E+01 -.374E+02 0.418E+02 -.473E-01 0.203E+01 -.246E+01 0.994E-05 -.378E-04 -.275E-05 0.429E+02 0.217E+02 0.258E+02 -.453E+02 -.224E+02 -.279E+02 0.230E+01 0.702E+00 0.207E+01 0.266E-04 -.175E-04 -.302E-05 -.287E+02 0.200E+02 0.438E+02 0.298E+02 -.211E+02 -.466E+02 -.106E+01 0.965E+00 0.286E+01 -.150E-04 -.329E-04 -.248E-04 -.461E+02 0.975E+01 -.269E+02 0.484E+02 -.990E+01 0.291E+02 -.223E+01 0.153E+00 -.226E+01 -.134E-04 -.151E-04 0.180E-04 0.506E+02 -.134E+02 -.132E+02 -.537E+02 0.139E+02 0.131E+02 0.317E+01 -.401E+00 -.143E+00 0.118E-04 0.620E-05 0.401E-04 -.700E+01 -.237E+02 -.497E+02 0.842E+01 0.249E+02 0.524E+02 -.134E+01 -.121E+01 -.263E+01 -.736E-05 0.318E-04 0.289E-04 -.220E+01 -.130E+02 0.215E+02 0.464E+01 0.153E+02 -.253E+02 -.247E+01 -.219E+01 0.380E+01 0.210E-04 -.481E-05 0.300E-04 0.108E+01 -.225E+02 0.506E+02 -.173E+01 0.234E+02 -.537E+02 0.537E+00 -.809E+00 0.307E+01 0.662E-05 0.362E-04 -.234E-04 -.373E+02 -.367E+02 -.101E+02 0.393E+02 0.388E+02 0.116E+02 -.214E+01 -.195E+01 -.131E+01 -.396E-04 0.302E-04 -.203E-04 0.207E+02 -.254E+01 -.149E+02 -.231E+02 0.344E+00 0.186E+02 0.249E+01 0.225E+01 -.378E+01 0.500E-04 0.171E-04 -.432E-05 ----------------------------------------------------------------------------------------------- -.542E+01 -.580E+01 -.682E+01 0.604E-13 -.252E-13 -.355E-13 0.540E+01 0.580E+01 0.683E+01 -.779E-04 -.330E-03 -.802E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.82371 2.02130 5.02708 -0.244295 -0.166493 0.120651 5.61364 4.49782 4.39492 0.208004 -0.042129 -0.083630 3.20156 3.61967 6.45483 -0.155189 0.365645 0.246447 3.53077 5.95858 5.17107 -0.049432 0.087425 0.029386 3.39709 2.11796 5.85443 0.170765 -0.211065 -0.202283 6.08979 2.94982 4.56480 0.099439 0.009333 -0.036300 2.89102 5.23456 6.50228 0.029627 -0.314627 0.031854 4.96563 5.98759 4.36020 0.004340 0.014156 -0.025239 3.42035 1.17062 7.00075 0.037578 -0.001748 -0.040661 2.31213 1.79458 4.88868 -0.051908 0.011970 0.032830 6.58655 2.48979 3.24238 0.002710 -0.115404 0.020832 7.13619 2.87994 5.61813 0.078021 0.002255 -0.000567 1.41790 5.43076 6.55133 0.019271 0.074855 -0.167860 3.52096 5.79656 7.72398 0.074005 -0.004759 0.044897 3.45088 8.91613 4.72779 -0.027880 0.078284 0.019674 4.70930 6.36544 2.95050 -0.113291 0.061260 -0.044190 5.95284 6.90759 4.98485 -0.110534 0.097145 0.108894 3.08056 8.58646 5.29257 0.028768 0.053897 -0.054736 ----------------------------------------------------------------------------------- total drift: -0.015883 -0.003568 0.010227 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2559060309 eV energy without entropy= -91.2701892650 energy(sigma->0) = -91.26066711 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.973 0.005 4.215 2 1.230 3.001 0.004 4.234 3 1.231 2.988 0.004 4.223 4 1.238 2.969 0.005 4.212 5 0.672 0.955 0.309 1.937 6 0.671 0.963 0.317 1.952 7 0.671 0.955 0.305 1.931 8 0.672 0.962 0.313 1.947 9 0.152 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 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.77 1.26 26.19 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): 155.671 User time (sec): 154.807 System time (sec): 0.864 Elapsed time (sec): 156.162 Maximum memory used (kb): 888424. Average memory used (kb): N/A Minor page faults: 163516 Major page faults: 0 Voluntary context switches: 4154