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 02:24:17 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 0.470 0.228 0.489- 5 1.64 6 1.64 2 0.562 0.475 0.421- 8 1.62 6 1.63 3 0.321 0.355 0.674- 7 1.64 5 1.65 4 0.347 0.574 0.521- 7 1.66 8 1.70 5 0.329 0.224 0.573- 9 1.48 10 1.50 1 1.64 3 1.65 6 0.602 0.319 0.449- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.292 0.515 0.666- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.493 0.619 0.445- 16 1.50 17 1.52 2 1.62 4 1.70 9 0.330 0.102 0.657- 5 1.48 10 0.214 0.224 0.478- 5 1.50 11 0.656 0.263 0.323- 6 1.48 12 0.701 0.320 0.561- 6 1.49 13 0.144 0.536 0.679- 7 1.50 14 0.363 0.580 0.779- 7 1.49 15 0.383 0.803 0.472- 16 0.484 0.679 0.308- 8 1.50 17 0.590 0.699 0.530- 8 1.52 18 0.329 0.757 0.504- 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) 0.470196290 0.228142330 0.488949520 0.562184480 0.474893410 0.421067240 0.320868450 0.354618310 0.674459640 0.347451260 0.573786340 0.521353440 0.329231040 0.224461250 0.573365420 0.601510410 0.318856320 0.449494170 0.291574230 0.515326750 0.666084360 0.492772510 0.619468920 0.445175940 0.329938670 0.102065380 0.657301430 0.213946560 0.224300380 0.477787170 0.655777720 0.262561760 0.323295940 0.700748450 0.319925290 0.560865400 0.144003550 0.535970760 0.678539320 0.363294220 0.580007530 0.779457730 0.383396390 0.803189120 0.472436470 0.483626330 0.679196690 0.307584860 0.590477730 0.698807520 0.529526630 0.329087790 0.756939820 0.504313300 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) 0.47019629 0.22814233 0.48894952 0.56218448 0.47489341 0.42106724 0.32086845 0.35461831 0.67445964 0.34745126 0.57378634 0.52135344 0.32923104 0.22446125 0.57336542 0.60151041 0.31885632 0.44949417 0.29157423 0.51532675 0.66608436 0.49277251 0.61946892 0.44517594 0.32993867 0.10206538 0.65730143 0.21394656 0.22430038 0.47778717 0.65577772 0.26256176 0.32329594 0.70074845 0.31992529 0.56086540 0.14400355 0.53597076 0.67853932 0.36329422 0.58000753 0.77945773 0.38339639 0.80318912 0.47243647 0.48362633 0.67919669 0.30758486 0.59047773 0.69880752 0.52952663 0.32908779 0.75693982 0.50431330 position of ions in cartesian coordinates (Angst): 4.70196290 2.28142330 4.88949520 5.62184480 4.74893410 4.21067240 3.20868450 3.54618310 6.74459640 3.47451260 5.73786340 5.21353440 3.29231040 2.24461250 5.73365420 6.01510410 3.18856320 4.49494170 2.91574230 5.15326750 6.66084360 4.92772510 6.19468920 4.45175940 3.29938670 1.02065380 6.57301430 2.13946560 2.24300380 4.77787170 6.55777720 2.62561760 3.23295940 7.00748450 3.19925290 5.60865400 1.44003550 5.35970760 6.78539320 3.63294220 5.80007530 7.79457730 3.83396390 8.03189120 4.72436470 4.83626330 6.79196690 3.07584860 5.90477730 6.98807520 5.29526630 3.29087790 7.56939820 5.04313300 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1351 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3748658E+03 (-0.1430690E+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 = 1150.82997355 -Hartree energ DENC = -2941.87486144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53666419 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00345129 eigenvalues EBANDS = -267.34738149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.86576151 eV energy without entropy = 374.86921280 energy(sigma->0) = 374.86691194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3710644E+03 (-0.3592049E+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 = 1150.82997355 -Hartree energ DENC = -2941.87486144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53666419 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00168113 eigenvalues EBANDS = -638.41688916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.80138626 eV energy without entropy = 3.79970513 energy(sigma->0) = 3.80082589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9931475E+02 (-0.9899947E+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 = 1150.82997355 -Hartree energ DENC = -2941.87486144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53666419 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01672505 eigenvalues EBANDS = -737.74668413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.51336480 eV energy without entropy = -95.53008984 energy(sigma->0) = -95.51893981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4772486E+01 (-0.4758935E+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 = 1150.82997355 -Hartree energ DENC = -2941.87486144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53666419 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02274179 eigenvalues EBANDS = -742.52518683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28585075 eV energy without entropy = -100.30859254 energy(sigma->0) = -100.29343135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.9844854E-01 (-0.9840176E-01) number of electron 50.0000056 magnetization augmentation part 2.6982279 magnetization Broyden mixing: rms(total) = 0.22531E+01 rms(broyden)= 0.22522E+01 rms(prec ) = 0.27542E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -2941.87486144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53666419 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02232834 eigenvalues EBANDS = -742.62322191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38429929 eV energy without entropy = -100.40662762 energy(sigma->0) = -100.39174206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8549698E+01 (-0.3076795E+01) number of electron 50.0000047 magnetization augmentation part 2.1347497 magnetization Broyden mixing: rms(total) = 0.11743E+01 rms(broyden)= 0.11739E+01 rms(prec ) = 0.13042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 1.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3044.08479442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.23335779 PAW double counting = 3138.65481288 -3077.03266627 entropy T*S EENTRO = 0.03121262 eigenvalues EBANDS = -637.10164869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.83460135 eV energy without entropy = -91.86581397 energy(sigma->0) = -91.84500555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8017772E+00 (-0.1746324E+00) number of electron 50.0000047 magnetization augmentation part 2.0424180 magnetization Broyden mixing: rms(total) = 0.47962E+00 rms(broyden)= 0.47955E+00 rms(prec ) = 0.58410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 1.1345 1.3995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3071.46689921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.34965071 PAW double counting = 4826.92394524 -4765.42719640 entropy T*S EENTRO = 0.02972752 eigenvalues EBANDS = -610.90717673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03282413 eV energy without entropy = -91.06255165 energy(sigma->0) = -91.04273331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3756167E+00 (-0.4977530E-01) number of electron 50.0000047 magnetization augmentation part 2.0629543 magnetization Broyden mixing: rms(total) = 0.16909E+00 rms(broyden)= 0.16908E+00 rms(prec ) = 0.23051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.2025 1.1103 1.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3086.87295058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.56082234 PAW double counting = 5549.25768865 -5487.75838536 entropy T*S EENTRO = 0.02463566 eigenvalues EBANDS = -596.33414291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65720747 eV energy without entropy = -90.68184313 energy(sigma->0) = -90.66541935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9250552E-01 (-0.1370892E-01) number of electron 50.0000047 magnetization augmentation part 2.0654265 magnetization Broyden mixing: rms(total) = 0.41795E-01 rms(broyden)= 0.41773E-01 rms(prec ) = 0.86209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 2.3977 1.0998 1.0998 1.6320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3103.30264187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58209174 PAW double counting = 5859.87375726 -5798.42653499 entropy T*S EENTRO = 0.02234276 eigenvalues EBANDS = -580.77884159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56470195 eV energy without entropy = -90.58704471 energy(sigma->0) = -90.57214954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8919604E-02 (-0.4187089E-02) number of electron 50.0000046 magnetization augmentation part 2.0558694 magnetization Broyden mixing: rms(total) = 0.29900E-01 rms(broyden)= 0.29887E-01 rms(prec ) = 0.54369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6425 2.4583 2.4583 0.9620 1.1670 1.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3112.72304961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94588235 PAW double counting = 5868.52473663 -5807.08959771 entropy T*S EENTRO = 0.02137240 eigenvalues EBANDS = -571.70025115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55578235 eV energy without entropy = -90.57715475 energy(sigma->0) = -90.56290648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4410321E-02 (-0.1344711E-02) number of electron 50.0000046 magnetization augmentation part 2.0630609 magnetization Broyden mixing: rms(total) = 0.16419E-01 rms(broyden)= 0.16408E-01 rms(prec ) = 0.31819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 2.5898 2.3086 0.9805 1.1421 1.1629 1.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3114.68184021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88457878 PAW double counting = 5789.63759826 -5728.15637679 entropy T*S EENTRO = 0.02142436 eigenvalues EBANDS = -569.73070181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56019267 eV energy without entropy = -90.58161703 energy(sigma->0) = -90.56733412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1483354E-02 (-0.1960437E-03) number of electron 50.0000046 magnetization augmentation part 2.0619829 magnetization Broyden mixing: rms(total) = 0.11785E-01 rms(broyden)= 0.11784E-01 rms(prec ) = 0.23219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6676 2.9635 2.7014 1.4676 0.9574 1.2615 1.1608 1.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3116.83657461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96391573 PAW double counting = 5806.47655264 -5744.99799499 entropy T*S EENTRO = 0.02075971 eigenvalues EBANDS = -567.65345924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56167602 eV energy without entropy = -90.58243573 energy(sigma->0) = -90.56859592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.4796731E-02 (-0.4707726E-03) number of electron 50.0000046 magnetization augmentation part 2.0583616 magnetization Broyden mixing: rms(total) = 0.80507E-02 rms(broyden)= 0.80393E-02 rms(prec ) = 0.13308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6528 3.5248 2.5516 1.9477 0.9334 1.1105 1.1105 1.0222 1.0222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3119.20600490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99982023 PAW double counting = 5807.10991749 -5745.62657458 entropy T*S EENTRO = 0.01892714 eigenvalues EBANDS = -565.32768289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56647275 eV energy without entropy = -90.58539989 energy(sigma->0) = -90.57278180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1298210E-02 (-0.8973779E-04) number of electron 50.0000046 magnetization augmentation part 2.0597932 magnetization Broyden mixing: rms(total) = 0.62171E-02 rms(broyden)= 0.62163E-02 rms(prec ) = 0.10111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6569 3.9700 2.4225 2.3626 1.1553 1.1553 0.9365 0.9365 0.9865 0.9865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3119.56713074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00224649 PAW double counting = 5806.09377469 -5744.60663963 entropy T*S EENTRO = 0.01885926 eigenvalues EBANDS = -564.97400577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56777096 eV energy without entropy = -90.58663022 energy(sigma->0) = -90.57405738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2321324E-02 (-0.7376692E-04) number of electron 50.0000046 magnetization augmentation part 2.0595095 magnetization Broyden mixing: rms(total) = 0.31559E-02 rms(broyden)= 0.31524E-02 rms(prec ) = 0.58749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8408 5.5829 2.6652 2.2818 1.6453 1.0756 1.0756 1.1252 1.1252 0.9156 0.9156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3120.10135284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01572112 PAW double counting = 5811.75371672 -5750.27082507 entropy T*S EENTRO = 0.01888319 eigenvalues EBANDS = -564.45136015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57009228 eV energy without entropy = -90.58897547 energy(sigma->0) = -90.57638668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2150109E-02 (-0.2809742E-04) number of electron 50.0000046 magnetization augmentation part 2.0599365 magnetization Broyden mixing: rms(total) = 0.38650E-02 rms(broyden)= 0.38639E-02 rms(prec ) = 0.53757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9206 6.3236 2.9685 2.5836 1.8113 1.0787 1.0787 1.1347 1.1347 1.1490 0.9318 0.9318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3120.15045546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00338255 PAW double counting = 5808.18918471 -5746.70690217 entropy T*S EENTRO = 0.01850405 eigenvalues EBANDS = -564.39108082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57224239 eV energy without entropy = -90.59074645 energy(sigma->0) = -90.57841041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 813 total energy-change (2. order) :-0.9129466E-03 (-0.2121563E-04) number of electron 50.0000046 magnetization augmentation part 2.0603069 magnetization Broyden mixing: rms(total) = 0.17185E-02 rms(broyden)= 0.17160E-02 rms(prec ) = 0.27001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8279 6.4375 2.9924 2.6425 1.7793 1.1072 1.1072 1.1373 1.1373 1.2138 0.9684 0.8854 0.5267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3120.18784840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00176138 PAW double counting = 5807.84235056 -5746.35892720 entropy T*S EENTRO = 0.01782737 eigenvalues EBANDS = -564.35344380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57315534 eV energy without entropy = -90.59098271 energy(sigma->0) = -90.57909780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3472898E-03 (-0.2247683E-04) number of electron 50.0000046 magnetization augmentation part 2.0597442 magnetization Broyden mixing: rms(total) = 0.20978E-02 rms(broyden)= 0.20955E-02 rms(prec ) = 0.28795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8976 7.1905 3.3074 2.5154 2.1444 1.1044 1.1044 1.0844 1.0844 1.2005 1.2005 0.9934 0.9934 0.7460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3120.18164065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00244594 PAW double counting = 5809.19462432 -5747.71193748 entropy T*S EENTRO = 0.01752514 eigenvalues EBANDS = -564.35964464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57350263 eV energy without entropy = -90.59102777 energy(sigma->0) = -90.57934434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2436558E-03 (-0.3927772E-05) number of electron 50.0000046 magnetization augmentation part 2.0599718 magnetization Broyden mixing: rms(total) = 0.14323E-02 rms(broyden)= 0.14320E-02 rms(prec ) = 0.19981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9137 7.7277 3.7459 2.6099 2.1368 1.1103 1.1103 1.3310 1.1030 1.1030 1.1457 1.1457 0.9384 0.7917 0.7917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3120.08321591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99667935 PAW double counting = 5808.39451762 -5746.91153230 entropy T*S EENTRO = 0.01736253 eigenvalues EBANDS = -564.45268233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57374629 eV energy without entropy = -90.59110882 energy(sigma->0) = -90.57953380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.6631825E-04 (-0.9930844E-06) number of electron 50.0000046 magnetization augmentation part 2.0599726 magnetization Broyden mixing: rms(total) = 0.79762E-03 rms(broyden)= 0.79730E-03 rms(prec ) = 0.12600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0598 8.0942 4.8372 2.7552 2.7552 1.9067 1.1138 1.1138 1.4188 1.1315 1.1315 0.9621 0.9621 0.9995 0.9995 0.7161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3120.08750008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99735989 PAW double counting = 5808.85347693 -5747.37089573 entropy T*S EENTRO = 0.01727080 eigenvalues EBANDS = -564.44864917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57381260 eV energy without entropy = -90.59108341 energy(sigma->0) = -90.57956954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.6663171E-04 (-0.5190160E-05) number of electron 50.0000046 magnetization augmentation part 2.0599468 magnetization Broyden mixing: rms(total) = 0.12041E-02 rms(broyden)= 0.12030E-02 rms(prec ) = 0.15629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0008 8.4019 5.1697 2.8617 2.6143 1.9678 1.1137 1.1137 1.2334 1.1352 1.1352 1.0207 1.0207 0.9049 0.9049 0.7077 0.7077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3120.05318809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99630531 PAW double counting = 5808.73547839 -5747.25308752 entropy T*S EENTRO = 0.01703914 eigenvalues EBANDS = -564.48155122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57387924 eV energy without entropy = -90.59091838 energy(sigma->0) = -90.57955895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.9996147E-06 (-0.6434485E-06) number of electron 50.0000046 magnetization augmentation part 2.0599468 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.82997355 -Hartree energ DENC = -3120.05824246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99669022 PAW double counting = 5808.89954778 -5747.41711276 entropy T*S EENTRO = 0.01697826 eigenvalues EBANDS = -564.47686403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57387824 eV energy without entropy = -90.59085649 energy(sigma->0) = -90.57953766 -------------------------------------------------------------------------------------------------------- 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 -79.6486 2 -79.5236 3 -79.6566 4 -79.5905 5 -93.1189 6 -93.0434 7 -93.1306 8 -93.3238 9 -39.6462 10 -39.6445 11 -39.5877 12 -39.5946 13 -39.6739 14 -39.6711 15 -40.7161 16 -39.7809 17 -39.6678 18 -41.0811 E-fermi : -5.6882 XC(G=0): -2.5526 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2710 2.00000 2 -23.7422 2.00000 3 -23.6725 2.00000 4 -23.1049 2.00000 5 -14.2603 2.00000 6 -13.0818 2.00000 7 -12.9516 2.00000 8 -11.2615 2.00000 9 -10.7311 2.00000 10 -9.8092 2.00000 11 -9.5823 2.00000 12 -9.2349 2.00000 13 -9.2020 2.00000 14 -8.6875 2.00000 15 -8.6146 2.00000 16 -8.3840 2.00000 17 -8.1391 2.00000 18 -7.5355 2.00000 19 -7.4283 2.00000 20 -7.0727 2.00000 21 -6.9770 2.00000 22 -6.3158 2.00008 23 -6.2358 2.00075 24 -6.0778 2.01887 25 -5.8486 1.98098 26 0.0628 0.00000 27 0.2367 0.00000 28 0.3974 0.00000 29 0.6400 0.00000 30 0.8976 0.00000 31 1.3599 0.00000 32 1.3862 0.00000 33 1.4398 0.00000 34 1.5963 0.00000 35 1.6803 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2714 2.00000 2 -23.7428 2.00000 3 -23.6730 2.00000 4 -23.1054 2.00000 5 -14.2604 2.00000 6 -13.0820 2.00000 7 -12.9521 2.00000 8 -11.2620 2.00000 9 -10.7312 2.00000 10 -9.8076 2.00000 11 -9.5841 2.00000 12 -9.2355 2.00000 13 -9.2039 2.00000 14 -8.6867 2.00000 15 -8.6151 2.00000 16 -8.3841 2.00000 17 -8.1397 2.00000 18 -7.5362 2.00000 19 -7.4295 2.00000 20 -7.0733 2.00000 21 -6.9783 2.00000 22 -6.3171 2.00008 23 -6.2366 2.00074 24 -6.0766 2.01922 25 -5.8526 1.99078 26 0.2193 0.00000 27 0.2392 0.00000 28 0.4229 0.00000 29 0.6920 0.00000 30 0.8281 0.00000 31 1.0362 0.00000 32 1.3631 0.00000 33 1.4234 0.00000 34 1.5863 0.00000 35 1.7381 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-204.94858 -0.06555 -0.10792 -0.62617 Local -1649.75706 -3554.23001 -792.62650 130.95686 170.80270 1145.48171 n-local 13.85013 14.63493 15.03137 0.96215 0.17623 0.62104 augment 7.64849 6.92773 7.97051 -0.18562 0.09485 0.62591 Kinetic 747.53320 733.47012 761.16893 -4.41072 3.73926 21.39272 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.7557207 1.2079921 -4.5992405 -2.9243986 0.3763487 0.6621005 in kB -7.6195079 1.9354176 -7.3687988 -4.6854052 0.6029773 1.0608024 external PRESSURE = -4.3509630 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 ----------------------------------------------------------------------------------------------- -.419E+02 0.194E+03 0.692E+02 0.439E+02 -.211E+03 -.781E+02 -.201E+01 0.168E+02 0.889E+01 -.466E-02 -.792E-03 0.262E-02 -.153E+03 -.461E+02 0.130E+03 0.159E+03 0.476E+02 -.140E+03 -.579E+01 -.223E+01 0.105E+02 -.325E-02 0.364E-02 0.938E-03 0.737E+02 0.696E+02 -.204E+03 -.692E+02 -.764E+02 0.225E+03 -.446E+01 0.642E+01 -.209E+02 -.333E-02 0.295E-02 0.743E-02 0.131E+03 -.117E+03 0.520E+02 -.144E+03 0.118E+03 -.661E+02 0.142E+02 -.160E+01 0.142E+02 -.880E-02 0.158E-02 0.160E-02 0.117E+03 0.147E+03 -.826E+01 -.119E+03 -.149E+03 0.831E+01 0.215E+01 0.238E+01 0.123E-01 -.581E-02 0.230E-02 0.534E-02 -.171E+03 0.793E+02 0.399E+02 0.175E+03 -.798E+02 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3.47451 5.73786 5.21353 0.327248 -0.182314 0.081225 3.29231 2.24461 5.73365 0.056516 -0.009098 0.068677 6.01510 3.18856 4.49494 0.008164 0.131599 -0.105398 2.91574 5.15327 6.66084 0.034951 0.175909 -0.150883 4.92773 6.19469 4.45176 -0.242254 -0.337373 0.399183 3.29939 1.02065 6.57301 -0.028233 -0.011249 0.024456 2.13947 2.24300 4.77787 0.126596 0.046869 0.063720 6.55778 2.62562 3.23296 0.068240 -0.054369 0.034220 7.00748 3.19925 5.60865 -0.025012 -0.158870 -0.001956 1.44004 5.35971 6.78539 0.141592 0.112905 -0.198951 3.63294 5.80008 7.79458 0.025930 0.031061 -0.041780 3.83396 8.03189 4.72436 -0.634662 0.471825 0.244890 4.83626 6.79197 3.07585 -0.392943 -0.043085 0.386362 5.90478 6.98808 5.29527 -0.546226 -0.104456 -0.052310 3.29088 7.56940 5.04313 0.543672 1.034160 -0.440502 ----------------------------------------------------------------------------------- total drift: -0.005493 -0.033133 0.010995 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.5738782363 eV energy without entropy= -90.5908564934 energy(sigma->0) = -90.57953766 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.232 2.997 0.004 4.234 3 1.239 2.971 0.006 4.215 4 1.238 2.953 0.005 4.197 5 0.672 0.954 0.302 1.928 6 0.671 0.957 0.311 1.938 7 0.673 0.956 0.304 1.932 8 0.669 0.924 0.293 1.887 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.149 0.001 0.000 0.150 17 0.149 0.001 0.000 0.149 18 0.148 0.002 0.000 0.149 -------------------------------------------------- tot 9.15 15.69 1.23 26.07 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 159.156 User time (sec): 158.412 System time (sec): 0.744 Elapsed time (sec): 159.307 Maximum memory used (kb): 890204. Average memory used (kb): N/A Minor page faults: 168420 Major page faults: 0 Voluntary context switches: 2899