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 00:20:53 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.221 0.489- 6 1.64 5 1.65 2 0.553 0.464 0.403- 8 1.63 6 1.63 3 0.328 0.353 0.679- 5 1.65 7 1.65 4 0.369 0.587 0.547- 7 1.65 8 1.65 5 0.331 0.224 0.577- 9 1.48 10 1.49 1 1.65 3 1.65 6 0.599 0.313 0.444- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.299 0.516 0.678- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.504 0.611 0.454- 16 1.48 17 1.49 2 1.63 4 1.65 9 0.327 0.101 0.660- 5 1.48 10 0.217 0.232 0.482- 5 1.49 11 0.661 0.256 0.322- 6 1.48 12 0.693 0.322 0.560- 6 1.49 13 0.152 0.540 0.669- 7 1.49 14 0.355 0.570 0.805- 7 1.49 15 0.352 0.819 0.425- 18 0.75 16 0.482 0.683 0.326- 8 1.48 17 0.605 0.682 0.537- 8 1.49 18 0.311 0.777 0.472- 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) 0.470514010 0.221109140 0.488667970 0.553345750 0.463995050 0.403092140 0.327995910 0.353492350 0.678660540 0.369493410 0.587398630 0.547496500 0.331484740 0.223865520 0.576948310 0.599356920 0.312763230 0.444448590 0.298966610 0.515860810 0.678223180 0.504029920 0.610929390 0.454072550 0.326599460 0.101438490 0.660314250 0.216965650 0.231860100 0.482200580 0.660919840 0.256429680 0.321748580 0.692876530 0.322386690 0.560291350 0.152226530 0.540313000 0.669124210 0.354933600 0.569524410 0.805428690 0.351868510 0.818875070 0.424821010 0.482068770 0.683251330 0.326422890 0.605433840 0.681723590 0.537090770 0.311006120 0.777301500 0.472005820 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) 0.47051401 0.22110914 0.48866797 0.55334575 0.46399505 0.40309214 0.32799591 0.35349235 0.67866054 0.36949341 0.58739863 0.54749650 0.33148474 0.22386552 0.57694831 0.59935692 0.31276323 0.44444859 0.29896661 0.51586081 0.67822318 0.50402992 0.61092939 0.45407255 0.32659946 0.10143849 0.66031425 0.21696565 0.23186010 0.48220058 0.66091984 0.25642968 0.32174858 0.69287653 0.32238669 0.56029135 0.15222653 0.54031300 0.66912421 0.35493360 0.56952441 0.80542869 0.35186851 0.81887507 0.42482101 0.48206877 0.68325133 0.32642289 0.60543384 0.68172359 0.53709077 0.31100612 0.77730150 0.47200582 position of ions in cartesian coordinates (Angst): 4.70514010 2.21109140 4.88667970 5.53345750 4.63995050 4.03092140 3.27995910 3.53492350 6.78660540 3.69493410 5.87398630 5.47496500 3.31484740 2.23865520 5.76948310 5.99356920 3.12763230 4.44448590 2.98966610 5.15860810 6.78223180 5.04029920 6.10929390 4.54072550 3.26599460 1.01438490 6.60314250 2.16965650 2.31860100 4.82200580 6.60919840 2.56429680 3.21748580 6.92876530 3.22386690 5.60291350 1.52226530 5.40313000 6.69124210 3.54933600 5.69524410 8.05428690 3.51868510 8.18875070 4.24821010 4.82068770 6.83251330 3.26422890 6.05433840 6.81723590 5.37090770 3.11006120 7.77301500 4.72005820 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4062 (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) : 0.3773168E+03 (-0.1427942E+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 = 1115.99711990 -Hartree energ DENC = -2906.19702510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36729034 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00227558 eigenvalues EBANDS = -265.57310310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.31682444 eV energy without entropy = 377.31910002 energy(sigma->0) = 377.31758297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3737569E+03 (-0.3616204E+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 = 1115.99711990 -Hartree energ DENC = -2906.19702510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36729034 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00641136 eigenvalues EBANDS = -639.33871132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.55990317 eV energy without entropy = 3.55349181 energy(sigma->0) = 3.55776605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1000212E+03 (-0.9969552E+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 = 1115.99711990 -Hartree energ DENC = -2906.19702510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36729034 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01533245 eigenvalues EBANDS = -739.36880813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.46127255 eV energy without entropy = -96.47660500 energy(sigma->0) = -96.46638337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4432154E+01 (-0.4421663E+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 = 1115.99711990 -Hartree energ DENC = -2906.19702510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36729034 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02069998 eigenvalues EBANDS = -743.80633002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.89342691 eV energy without entropy = -100.91412689 energy(sigma->0) = -100.90032690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8796543E-01 (-0.8792745E-01) number of electron 50.0000106 magnetization augmentation part 2.6977597 magnetization Broyden mixing: rms(total) = 0.22698E+01 rms(broyden)= 0.22690E+01 rms(prec ) = 0.27719E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -2906.19702510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36729034 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02029594 eigenvalues EBANDS = -743.89389141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.98139234 eV energy without entropy = -101.00168828 energy(sigma->0) = -100.98815766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8619493E+01 (-0.3070655E+01) number of electron 50.0000090 magnetization augmentation part 2.1307716 magnetization Broyden mixing: rms(total) = 0.11894E+01 rms(broyden)= 0.11890E+01 rms(prec ) = 0.13220E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1930 1.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3008.13237713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.13976186 PAW double counting = 3156.95305831 -3095.34049297 entropy T*S EENTRO = 0.01986660 eigenvalues EBANDS = -638.63398745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.36189969 eV energy without entropy = -92.38176629 energy(sigma->0) = -92.36852189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8702312E+00 (-0.1669953E+00) number of electron 50.0000088 magnetization augmentation part 2.0435921 magnetization Broyden mixing: rms(total) = 0.48171E+00 rms(broyden)= 0.48164E+00 rms(prec ) = 0.58668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 1.1123 1.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3034.94370203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.30382457 PAW double counting = 4877.28505957 -4815.79872250 entropy T*S EENTRO = 0.01705600 eigenvalues EBANDS = -612.98745518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.49166848 eV energy without entropy = -91.50872448 energy(sigma->0) = -91.49735381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3830274E+00 (-0.5654160E-01) number of electron 50.0000089 magnetization augmentation part 2.0632530 magnetization Broyden mixing: rms(total) = 0.16277E+00 rms(broyden)= 0.16276E+00 rms(prec ) = 0.22307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.1844 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3050.84632096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59847129 PAW double counting = 5646.36689070 -5584.89053089 entropy T*S EENTRO = 0.01519149 eigenvalues EBANDS = -597.98461377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.10864104 eV energy without entropy = -91.12383254 energy(sigma->0) = -91.11370487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8445228E-01 (-0.1326829E-01) number of electron 50.0000089 magnetization augmentation part 2.0650011 magnetization Broyden mixing: rms(total) = 0.42792E-01 rms(broyden)= 0.42771E-01 rms(prec ) = 0.86879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5911 2.4638 1.0944 1.0944 1.7118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3066.83081885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59486409 PAW double counting = 5946.01803798 -5884.59618181 entropy T*S EENTRO = 0.01499459 eigenvalues EBANDS = -582.85735585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02418876 eV energy without entropy = -91.03918335 energy(sigma->0) = -91.02918696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.9640358E-02 (-0.4757877E-02) number of electron 50.0000088 magnetization augmentation part 2.0544821 magnetization Broyden mixing: rms(total) = 0.30825E-01 rms(broyden)= 0.30813E-01 rms(prec ) = 0.53650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6274 2.4613 2.4613 0.9336 1.1405 1.1405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3077.20675496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00196550 PAW double counting = 5961.29053585 -5899.88306622 entropy T*S EENTRO = 0.01517093 eigenvalues EBANDS = -572.86467060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01454840 eV energy without entropy = -91.02971934 energy(sigma->0) = -91.01960538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4564602E-02 (-0.1203755E-02) number of electron 50.0000088 magnetization augmentation part 2.0611899 magnetization Broyden mixing: rms(total) = 0.13836E-01 rms(broyden)= 0.13828E-01 rms(prec ) = 0.29751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6502 2.7833 2.1820 1.7154 0.9320 1.1441 1.1441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3078.32080689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90288964 PAW double counting = 5875.15325359 -5813.69961150 entropy T*S EENTRO = 0.01503225 eigenvalues EBANDS = -571.70214119 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01911301 eV energy without entropy = -91.03414525 energy(sigma->0) = -91.02412375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.3236296E-02 (-0.3767297E-03) number of electron 50.0000088 magnetization augmentation part 2.0635668 magnetization Broyden mixing: rms(total) = 0.14998E-01 rms(broyden)= 0.14996E-01 rms(prec ) = 0.22994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7365 3.4016 2.6444 1.8241 1.0122 1.0122 1.1305 1.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3081.08155601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98213942 PAW double counting = 5887.59199907 -5826.13022019 entropy T*S EENTRO = 0.01498180 eigenvalues EBANDS = -569.03196449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02234930 eV energy without entropy = -91.03733110 energy(sigma->0) = -91.02734323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3631185E-02 (-0.2800224E-03) number of electron 50.0000088 magnetization augmentation part 2.0590468 magnetization Broyden mixing: rms(total) = 0.55225E-02 rms(broyden)= 0.55149E-02 rms(prec ) = 0.10062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7874 4.1982 2.5253 2.2376 1.1220 1.1220 0.9999 1.0471 1.0471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3082.82712975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01150511 PAW double counting = 5894.07402053 -5832.61790229 entropy T*S EENTRO = 0.01504619 eigenvalues EBANDS = -567.31379136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02598049 eV energy without entropy = -91.04102668 energy(sigma->0) = -91.03099589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2547331E-02 (-0.6432082E-04) number of electron 50.0000088 magnetization augmentation part 2.0583124 magnetization Broyden mixing: rms(total) = 0.59398E-02 rms(broyden)= 0.59389E-02 rms(prec ) = 0.83623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8802 5.2775 2.6426 2.3737 1.5038 1.0966 1.0966 0.9192 1.0058 1.0058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3083.64298362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03398480 PAW double counting = 5904.95068064 -5843.49584931 entropy T*S EENTRO = 0.01503865 eigenvalues EBANDS = -566.52167007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02852782 eV energy without entropy = -91.04356647 energy(sigma->0) = -91.03354070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2554987E-02 (-0.2888469E-04) number of electron 50.0000088 magnetization augmentation part 2.0587075 magnetization Broyden mixing: rms(total) = 0.35516E-02 rms(broyden)= 0.35512E-02 rms(prec ) = 0.49552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9830 6.3238 2.7888 2.4509 2.0492 0.9535 0.9535 1.0798 1.0798 1.0756 1.0756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3083.82169678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02974891 PAW double counting = 5901.30040537 -5839.84648698 entropy T*S EENTRO = 0.01502997 eigenvalues EBANDS = -566.34035438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03108281 eV energy without entropy = -91.04611277 energy(sigma->0) = -91.03609279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1229669E-02 (-0.4329252E-04) number of electron 50.0000088 magnetization augmentation part 2.0605663 magnetization Broyden mixing: rms(total) = 0.29165E-02 rms(broyden)= 0.29141E-02 rms(prec ) = 0.37946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0356 6.7261 3.2652 2.5934 2.0172 1.4627 1.1085 1.1085 1.1370 1.1370 0.9181 0.9181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3083.61023890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01131905 PAW double counting = 5893.30425051 -5831.84684783 entropy T*S EENTRO = 0.01501284 eigenvalues EBANDS = -566.53807924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03231248 eV energy without entropy = -91.04732532 energy(sigma->0) = -91.03731676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5471255E-03 (-0.1167848E-04) number of electron 50.0000088 magnetization augmentation part 2.0599409 magnetization Broyden mixing: rms(total) = 0.10764E-02 rms(broyden)= 0.10754E-02 rms(prec ) = 0.13801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0352 7.1582 3.6266 2.6404 2.2007 1.7958 1.0917 1.0917 1.1033 1.1033 0.9059 0.9059 0.7984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3083.67276805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01499691 PAW double counting = 5896.87932687 -5835.42320455 entropy T*S EENTRO = 0.01501586 eigenvalues EBANDS = -566.47849773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03285960 eV energy without entropy = -91.04787546 energy(sigma->0) = -91.03786489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1585721E-03 (-0.2743796E-05) number of electron 50.0000088 magnetization augmentation part 2.0597887 magnetization Broyden mixing: rms(total) = 0.72241E-03 rms(broyden)= 0.72219E-03 rms(prec ) = 0.93846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0263 7.3931 3.9607 2.5656 2.3303 1.8662 1.0752 1.0752 1.1198 1.1198 0.9162 0.9162 1.0015 1.0015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3083.64894965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01409728 PAW double counting = 5897.37835941 -5835.92216677 entropy T*S EENTRO = 0.01501737 eigenvalues EBANDS = -566.50164690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03301817 eV energy without entropy = -91.04803554 energy(sigma->0) = -91.03802396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.7008672E-04 (-0.1039240E-05) number of electron 50.0000088 magnetization augmentation part 2.0596824 magnetization Broyden mixing: rms(total) = 0.23671E-03 rms(broyden)= 0.23622E-03 rms(prec ) = 0.36069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0442 7.6695 4.3348 2.6259 2.6259 1.6646 1.6646 1.1258 1.1258 1.1518 1.1518 0.9137 0.9137 0.8257 0.8257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3083.64017114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01394748 PAW double counting = 5897.54939608 -5836.09340223 entropy T*S EENTRO = 0.01502209 eigenvalues EBANDS = -566.51015163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03308826 eV energy without entropy = -91.04811035 energy(sigma->0) = -91.03809562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.4622801E-04 (-0.8757215E-06) number of electron 50.0000088 magnetization augmentation part 2.0597519 magnetization Broyden mixing: rms(total) = 0.41074E-03 rms(broyden)= 0.41060E-03 rms(prec ) = 0.52000E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0080 7.7778 4.6142 2.6665 2.6665 1.7806 1.7806 1.0262 1.0262 1.1117 1.1117 0.9702 0.9702 0.9271 0.9271 0.7627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3083.61973570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01285791 PAW double counting = 5897.36413228 -5835.90800197 entropy T*S EENTRO = 0.01502040 eigenvalues EBANDS = -566.52967850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03313449 eV energy without entropy = -91.04815488 energy(sigma->0) = -91.03814129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.9911358E-05 (-0.1236945E-06) number of electron 50.0000088 magnetization augmentation part 2.0597519 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.99711990 -Hartree energ DENC = -3083.62591491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01323431 PAW double counting = 5897.65406138 -5836.19799052 entropy T*S EENTRO = 0.01501855 eigenvalues EBANDS = -566.52382430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03314440 eV energy without entropy = -91.04816295 energy(sigma->0) = -91.03815058 -------------------------------------------------------------------------------------------------------- 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 -79.6842 2 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0.0000 band No. band energies occupation 1 -24.3325 2.00000 2 -23.8070 2.00000 3 -23.7790 2.00000 4 -23.2318 2.00000 5 -14.2821 2.00000 6 -13.0679 2.00000 7 -13.0089 2.00000 8 -11.0455 2.00000 9 -10.4603 2.00000 10 -9.9262 2.00000 11 -9.5866 2.00000 12 -9.2772 2.00000 13 -9.1460 2.00000 14 -8.9396 2.00000 15 -8.5484 2.00000 16 -8.4784 2.00000 17 -8.0234 2.00000 18 -7.6320 2.00000 19 -7.5937 2.00000 20 -7.1420 2.00000 21 -6.9433 2.00000 22 -6.7155 2.00000 23 -6.2090 2.00394 24 -6.1830 2.00665 25 -5.9033 2.00274 26 0.2705 0.00000 27 0.3870 0.00000 28 0.4851 0.00000 29 0.6549 0.00000 30 0.7884 0.00000 31 0.9670 0.00000 32 1.3820 0.00000 33 1.5407 0.00000 34 1.5945 0.00000 35 1.7301 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3325 2.00000 2 -23.8070 2.00000 3 -23.7791 2.00000 4 -23.2317 2.00000 5 -14.2812 2.00000 6 -13.0705 2.00000 7 -13.0089 2.00000 8 -11.0427 2.00000 9 -10.4411 2.00000 10 -9.9436 2.00000 11 -9.6000 2.00000 12 -9.2999 2.00000 13 -9.1439 2.00000 14 -8.9366 2.00000 15 -8.5112 2.00000 16 -8.4650 2.00000 17 -8.0462 2.00000 18 -7.6185 2.00000 19 -7.5932 2.00000 20 -7.1461 2.00000 21 -6.9371 2.00000 22 -6.7301 2.00000 23 -6.2218 2.00300 24 -6.1841 2.00651 25 -5.8915 1.97470 26 0.2305 0.00000 27 0.4310 0.00000 28 0.4996 0.00000 29 0.6314 0.00000 30 0.8960 0.00000 31 1.1804 0.00000 32 1.2686 0.00000 33 1.5127 0.00000 34 1.5580 0.00000 35 1.7092 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3325 2.00000 2 -23.8070 2.00000 3 -23.7791 2.00000 4 -23.2317 2.00000 5 -14.2821 2.00000 6 -13.0678 2.00000 7 -13.0089 2.00000 8 -11.0455 2.00000 9 -10.4611 2.00000 10 -9.9265 2.00000 11 -9.5859 2.00000 12 -9.2772 2.00000 13 -9.1458 2.00000 14 -8.9400 2.00000 15 -8.5489 2.00000 16 -8.4768 2.00000 17 -8.0242 2.00000 18 -7.6319 2.00000 19 -7.5936 2.00000 20 -7.1423 2.00000 21 -6.9413 2.00000 22 -6.7154 2.00000 23 -6.2100 2.00386 24 -6.1872 2.00613 25 -5.8990 1.99331 26 0.2499 0.00000 27 0.4099 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.3589266 -0.1853520 -3.9315528 -1.6665983 0.0315774 0.4750479 in kB -3.7794187 -0.2969668 -6.2990448 -2.6701859 0.0505925 0.7611110 external PRESSURE = -3.4584767 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 ----------------------------------------------------------------------------------------------- -.372E+02 0.196E+03 0.658E+02 0.388E+02 -.214E+03 -.742E+02 -.166E+01 0.182E+02 0.844E+01 0.726E-04 -.261E-03 0.196E-03 -.116E+03 -.399E+02 0.169E+03 0.116E+03 0.406E+02 -.189E+03 -.261E+00 -.806E+00 0.193E+02 0.402E-03 -.273E-04 -.509E-03 0.697E+02 0.668E+02 -.195E+03 -.647E+02 -.731E+02 0.215E+03 -.491E+01 0.638E+01 -.200E+02 0.181E-03 -.480E-03 0.143E-02 0.925E+02 -.147E+03 0.148E+01 -.104E+03 0.155E+03 -.861E+01 0.119E+02 -.883E+01 0.725E+01 0.168E-03 0.908E-04 0.565E-03 0.118E+03 0.141E+03 -.110E+02 -.121E+03 -.143E+03 0.107E+02 0.285E+01 0.212E+01 0.214E+00 -.519E-03 0.760E-03 0.133E-02 -.172E+03 0.781E+02 0.393E+02 0.175E+03 -.780E+02 -.393E+02 -.300E+01 -.132E+00 0.100E-01 0.452E-03 0.408E-03 -.219E-03 0.106E+03 -.854E+02 -.137E+03 -.108E+03 0.867E+02 0.139E+03 0.202E+01 -.130E+01 -.270E+01 -.220E-03 -.160E-02 0.117E-02 -.795E+02 -.158E+03 0.546E+02 0.825E+02 0.160E+03 -.562E+02 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0.112E-03 -.153E-03 -.396E+02 -.330E+02 -.189E+02 0.418E+02 0.344E+02 0.207E+02 -.214E+01 -.152E+01 -.175E+01 0.884E-04 0.833E-04 0.405E-04 0.296E+02 -.177E+02 -.223E+01 -.326E+02 0.152E+02 0.543E+01 0.284E+01 0.286E+01 -.321E+01 -.293E-04 0.175E-03 0.365E-04 ----------------------------------------------------------------------------------------------- -.342E+01 -.126E+02 -.132E+02 0.426E-13 -.355E-14 0.888E-15 0.342E+01 0.126E+02 0.132E+02 0.161E-02 -.629E-03 0.367E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70514 2.21109 4.88668 -0.069666 -0.040742 0.035350 5.53346 4.63995 4.03092 0.230352 -0.091648 -0.030510 3.27996 3.53492 6.78661 0.009590 0.059720 -0.041082 3.69493 5.87399 5.47497 0.012187 -0.122146 0.117729 3.31485 2.23866 5.76948 0.050374 -0.016007 -0.064541 5.99357 3.12763 4.44449 0.136460 -0.053977 0.007854 2.98967 5.15861 6.78223 0.031751 -0.010647 -0.071220 5.04030 6.10929 4.54073 -0.077651 -0.091493 0.010294 3.26599 1.01438 6.60314 0.008736 -0.038439 0.021061 2.16966 2.31860 4.82201 -0.033567 -0.009225 -0.008717 6.60920 2.56430 3.21749 0.014615 -0.187831 0.093815 6.92877 3.22387 5.60291 0.058175 -0.086877 -0.040436 1.52227 5.40313 6.69124 0.058003 0.008694 -0.043740 3.54934 5.69524 8.05429 0.032016 0.016248 -0.086257 3.51869 8.18875 4.24821 -0.191096 0.371003 -0.047066 4.82069 6.83251 3.26423 -0.168488 0.022235 0.125135 6.05434 6.81724 5.37091 0.051081 -0.064095 0.028487 3.11006 7.77302 4.72006 -0.152872 0.335228 -0.006157 ----------------------------------------------------------------------------------- total drift: 0.001837 0.000287 -0.001765 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.0331443989 eV energy without entropy= -91.0481629484 energy(sigma->0) = -91.03815058 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.972 0.005 4.214 2 1.237 2.983 0.005 4.226 3 1.238 2.966 0.005 4.210 4 1.234 2.974 0.005 4.214 5 0.673 0.956 0.303 1.932 6 0.673 0.963 0.311 1.947 7 0.672 0.950 0.301 1.923 8 0.674 0.956 0.306 1.936 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 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.160 0.001 0.000 0.161 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 153.519 User time (sec): 152.683 System time (sec): 0.836 Elapsed time (sec): 153.698 Maximum memory used (kb): 891324. Average memory used (kb): N/A Minor page faults: 165654 Major page faults: 0 Voluntary context switches: 4314