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 03:06:28 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 0.463 0.251 0.490- 6 1.64 5 1.64 2 0.525 0.490 0.380- 6 1.63 8 1.65 3 0.314 0.352 0.695- 5 1.64 7 1.65 4 0.326 0.604 0.601- 18 0.97 7 1.66 5 0.327 0.235 0.581- 9 1.49 10 1.50 1 1.64 3 1.64 6 0.583 0.346 0.432- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.266 0.507 0.722- 14 1.48 13 1.49 3 1.65 4 1.66 8 0.550 0.652 0.372- 15 1.48 16 1.48 17 1.48 2 1.65 9 0.335 0.103 0.651- 5 1.49 10 0.208 0.240 0.490- 5 1.50 11 0.644 0.272 0.318- 6 1.49 12 0.682 0.372 0.540- 6 1.49 13 0.117 0.518 0.725- 7 1.49 14 0.325 0.546 0.852- 7 1.48 15 0.421 0.715 0.338- 8 1.48 16 0.649 0.678 0.265- 8 1.48 17 0.604 0.708 0.499- 8 1.48 18 0.272 0.683 0.580- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.462788110 0.250959980 0.490435270 0.524882390 0.489544390 0.380184650 0.313819290 0.352175710 0.694949050 0.325642330 0.604397530 0.601358300 0.326514100 0.234548370 0.580818230 0.582935820 0.346154380 0.431855100 0.266047650 0.507339090 0.722230280 0.550077670 0.652438710 0.372057710 0.334608130 0.103261860 0.651258310 0.207827510 0.239689780 0.489577810 0.644447790 0.272471770 0.317780440 0.682356230 0.371665530 0.540337390 0.117103760 0.517835930 0.724523220 0.325021290 0.545694030 0.852472850 0.420623170 0.714800550 0.337693670 0.649475360 0.678487690 0.264926460 0.603995030 0.708444120 0.498559130 0.271920540 0.682608620 0.580039990 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) 0.46278811 0.25095998 0.49043527 0.52488239 0.48954439 0.38018465 0.31381929 0.35217571 0.69494905 0.32564233 0.60439753 0.60135830 0.32651410 0.23454837 0.58081823 0.58293582 0.34615438 0.43185510 0.26604765 0.50733909 0.72223028 0.55007767 0.65243871 0.37205771 0.33460813 0.10326186 0.65125831 0.20782751 0.23968978 0.48957781 0.64444779 0.27247177 0.31778044 0.68235623 0.37166553 0.54033739 0.11710376 0.51783593 0.72452322 0.32502129 0.54569403 0.85247285 0.42062317 0.71480055 0.33769367 0.64947536 0.67848769 0.26492646 0.60399503 0.70844412 0.49855913 0.27192054 0.68260862 0.58003999 position of ions in cartesian coordinates (Angst): 4.62788110 2.50959980 4.90435270 5.24882390 4.89544390 3.80184650 3.13819290 3.52175710 6.94949050 3.25642330 6.04397530 6.01358300 3.26514100 2.34548370 5.80818230 5.82935820 3.46154380 4.31855100 2.66047650 5.07339090 7.22230280 5.50077670 6.52438710 3.72057710 3.34608130 1.03261860 6.51258310 2.07827510 2.39689780 4.89577810 6.44447790 2.72471770 3.17780440 6.82356230 3.71665530 5.40337390 1.17103760 5.17835930 7.24523220 3.25021290 5.45694030 8.52472850 4.20623170 7.14800550 3.37693670 6.49475360 6.78487690 2.64926460 6.03995030 7.08444120 4.98559130 2.71920540 6.82608620 5.80039990 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1341 Maximum index for augmentation-charges 4066 (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) : 0.3654635E+03 (-0.1431984E+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 = 919.49021994 -Hartree energ DENC = -2714.03615559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86969712 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00167433 eigenvalues EBANDS = -272.58344619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.46345894 eV energy without entropy = 365.46513328 energy(sigma->0) = 365.46401706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3633228E+03 (-0.3511058E+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 = 919.49021994 -Hartree energ DENC = -2714.03615559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86969712 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00336565 eigenvalues EBANDS = -635.91129960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.14064552 eV energy without entropy = 2.13727987 energy(sigma->0) = 2.13952363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.9821591E+02 (-0.9789409E+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 = 919.49021994 -Hartree energ DENC = -2714.03615559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86969712 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02487488 eigenvalues EBANDS = -734.14871723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.07526289 eV energy without entropy = -96.10013777 energy(sigma->0) = -96.08355452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4132884E+01 (-0.4122970E+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 = 919.49021994 -Hartree energ DENC = -2714.03615559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86969712 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02891436 eigenvalues EBANDS = -738.28564056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20814673 eV energy without entropy = -100.23706109 energy(sigma->0) = -100.21778485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.7873355E-01 (-0.7870664E-01) number of electron 49.9999998 magnetization augmentation part 2.6673302 magnetization Broyden mixing: rms(total) = 0.22205E+01 rms(broyden)= 0.22195E+01 rms(prec ) = 0.27322E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2714.03615559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86969712 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02853613 eigenvalues EBANDS = -738.36399587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28688028 eV energy without entropy = -100.31541641 energy(sigma->0) = -100.29639232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8588717E+01 (-0.3073384E+01) number of electron 50.0000001 magnetization augmentation part 2.1049183 magnetization Broyden mixing: rms(total) = 0.11650E+01 rms(broyden)= 0.11646E+01 rms(prec ) = 0.13015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1710 1.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2817.19716892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59232122 PAW double counting = 3102.61143876 -3041.01876780 entropy T*S EENTRO = 0.02617550 eigenvalues EBANDS = -631.83753351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69816361 eV energy without entropy = -91.72433911 energy(sigma->0) = -91.70688877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8453775E+00 (-0.1822440E+00) number of electron 50.0000001 magnetization augmentation part 2.0195382 magnetization Broyden mixing: rms(total) = 0.48345E+00 rms(broyden)= 0.48338E+00 rms(prec ) = 0.59329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 1.1367 1.3990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2843.91172786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69283438 PAW double counting = 4719.50979653 -4658.02557039 entropy T*S EENTRO = 0.02673589 eigenvalues EBANDS = -606.27022579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85278611 eV energy without entropy = -90.87952200 energy(sigma->0) = -90.86169807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4026931E+00 (-0.5771875E-01) number of electron 50.0000002 magnetization augmentation part 2.0431642 magnetization Broyden mixing: rms(total) = 0.16721E+00 rms(broyden)= 0.16719E+00 rms(prec ) = 0.23381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 2.1791 1.0979 1.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2859.53198348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95298983 PAW double counting = 5439.68744804 -5378.20825646 entropy T*S EENTRO = 0.02645696 eigenvalues EBANDS = -591.50211900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45009298 eV energy without entropy = -90.47654993 energy(sigma->0) = -90.45891196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9555073E-01 (-0.1255360E-01) number of electron 50.0000001 magnetization augmentation part 2.0463516 magnetization Broyden mixing: rms(total) = 0.45859E-01 rms(broyden)= 0.45834E-01 rms(prec ) = 0.94098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 2.3003 1.1526 1.1526 1.0460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2875.46283568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95358564 PAW double counting = 5736.23429100 -5674.81051699 entropy T*S EENTRO = 0.02506484 eigenvalues EBANDS = -576.41950220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35454225 eV energy without entropy = -90.37960709 energy(sigma->0) = -90.36289720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8486073E-02 (-0.3939674E-02) number of electron 50.0000001 magnetization augmentation part 2.0380880 magnetization Broyden mixing: rms(total) = 0.34201E-01 rms(broyden)= 0.34186E-01 rms(prec ) = 0.66071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 2.1871 1.7556 0.8905 1.0811 1.0811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2882.20143914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24652607 PAW double counting = 5769.18068474 -5707.76908786 entropy T*S EENTRO = 0.02546728 eigenvalues EBANDS = -569.95357841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34605618 eV energy without entropy = -90.37152346 energy(sigma->0) = -90.35454527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2269808E-02 (-0.7724030E-03) number of electron 50.0000002 magnetization augmentation part 2.0401941 magnetization Broyden mixing: rms(total) = 0.14913E-01 rms(broyden)= 0.14899E-01 rms(prec ) = 0.41211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4823 2.5931 2.3206 0.9224 0.9224 1.0678 1.0678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2885.01130387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27978142 PAW double counting = 5734.50259277 -5673.06300943 entropy T*S EENTRO = 0.02637417 eigenvalues EBANDS = -567.20813218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34832598 eV energy without entropy = -90.37470016 energy(sigma->0) = -90.35711738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2148293E-02 (-0.3905255E-03) number of electron 50.0000002 magnetization augmentation part 2.0399827 magnetization Broyden mixing: rms(total) = 0.12011E-01 rms(broyden)= 0.12010E-01 rms(prec ) = 0.26124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 2.8131 2.7115 1.1921 1.1921 1.0021 0.9941 0.9941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2888.66271600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38540586 PAW double counting = 5729.62490281 -5668.17351147 entropy T*S EENTRO = 0.02620534 eigenvalues EBANDS = -563.67613196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35047428 eV energy without entropy = -90.37667962 energy(sigma->0) = -90.35920939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.5046300E-02 (-0.3471755E-03) number of electron 50.0000001 magnetization augmentation part 2.0401031 magnetization Broyden mixing: rms(total) = 0.86626E-02 rms(broyden)= 0.86551E-02 rms(prec ) = 0.15369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6591 3.4397 2.5670 2.2336 1.1133 1.1133 0.9167 0.9445 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2890.58714364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39369943 PAW double counting = 5711.41624228 -5649.95376928 entropy T*S EENTRO = 0.02595336 eigenvalues EBANDS = -561.77587386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35552058 eV energy without entropy = -90.38147394 energy(sigma->0) = -90.36417170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.4355167E-02 (-0.9529169E-04) number of electron 50.0000001 magnetization augmentation part 2.0386951 magnetization Broyden mixing: rms(total) = 0.48565E-02 rms(broyden)= 0.48552E-02 rms(prec ) = 0.81199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7399 4.4599 2.6377 2.2262 1.1869 1.1247 1.1247 0.9405 0.9795 0.9795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2891.76523342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42405754 PAW double counting = 5720.42124170 -5658.96031211 entropy T*S EENTRO = 0.02604819 eigenvalues EBANDS = -560.63104879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35987574 eV energy without entropy = -90.38592394 energy(sigma->0) = -90.36855847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1762057E-02 (-0.4488261E-04) number of electron 50.0000002 magnetization augmentation part 2.0390516 magnetization Broyden mixing: rms(total) = 0.23994E-02 rms(broyden)= 0.23957E-02 rms(prec ) = 0.48927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8184 5.5224 2.6369 2.3609 1.2317 1.2317 0.9441 1.1359 1.1359 0.9925 0.9925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2891.95244218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41629751 PAW double counting = 5713.61947586 -5652.15676929 entropy T*S EENTRO = 0.02610678 eigenvalues EBANDS = -560.43967762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36163780 eV energy without entropy = -90.38774458 energy(sigma->0) = -90.37034006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1601722E-02 (-0.1448693E-04) number of electron 50.0000002 magnetization augmentation part 2.0393549 magnetization Broyden mixing: rms(total) = 0.11917E-02 rms(broyden)= 0.11913E-02 rms(prec ) = 0.27069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9112 6.0531 3.0754 2.5670 1.8441 0.9930 0.9930 1.1969 1.1969 0.9216 1.0913 1.0913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2891.97015991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40920056 PAW double counting = 5714.11659145 -5652.65368975 entropy T*S EENTRO = 0.02608387 eigenvalues EBANDS = -560.41663688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36323952 eV energy without entropy = -90.38932339 energy(sigma->0) = -90.37193415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.1073090E-02 (-0.1205167E-04) number of electron 50.0000002 magnetization augmentation part 2.0392248 magnetization Broyden mixing: rms(total) = 0.78383E-03 rms(broyden)= 0.78359E-03 rms(prec ) = 0.13010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0215 7.0216 3.5032 2.4948 2.4948 0.9968 0.9968 1.2801 1.2801 1.1482 1.1482 0.9360 0.9578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2892.04559951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40808766 PAW double counting = 5715.69479874 -5654.23264820 entropy T*S EENTRO = 0.02610202 eigenvalues EBANDS = -560.34042446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36431261 eV energy without entropy = -90.39041464 energy(sigma->0) = -90.37301329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.3320469E-03 (-0.3833606E-05) number of electron 50.0000002 magnetization augmentation part 2.0392719 magnetization Broyden mixing: rms(total) = 0.51536E-03 rms(broyden)= 0.51526E-03 rms(prec ) = 0.71478E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0443 7.3027 3.9270 2.4348 2.4348 1.8246 0.9950 0.9950 1.2646 1.2646 1.1206 1.1206 0.9457 0.9457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2891.98705995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40373048 PAW double counting = 5714.36335437 -5652.90067217 entropy T*S EENTRO = 0.02609774 eigenvalues EBANDS = -560.39546627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36464466 eV energy without entropy = -90.39074240 energy(sigma->0) = -90.37334391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.9739688E-04 (-0.7451217E-06) number of electron 50.0000002 magnetization augmentation part 2.0392696 magnetization Broyden mixing: rms(total) = 0.18732E-03 rms(broyden)= 0.18727E-03 rms(prec ) = 0.30920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0999 7.7057 4.5169 2.6619 2.3472 2.3472 0.9967 0.9967 1.2727 1.2727 1.1700 1.1700 1.0632 0.9392 0.9392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2891.97956959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40459116 PAW double counting = 5715.15964656 -5653.69694811 entropy T*S EENTRO = 0.02609311 eigenvalues EBANDS = -560.40392633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36474206 eV energy without entropy = -90.39083517 energy(sigma->0) = -90.37343976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.4288032E-04 (-0.6062965E-06) number of electron 50.0000002 magnetization augmentation part 2.0392633 magnetization Broyden mixing: rms(total) = 0.16089E-03 rms(broyden)= 0.16085E-03 rms(prec ) = 0.21742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0737 7.7498 4.7826 2.8631 2.4908 1.9989 1.3521 1.3521 0.9944 0.9944 1.1997 1.1997 1.1155 1.1155 0.9486 0.9486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2891.98472712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40525228 PAW double counting = 5715.24907731 -5653.78645190 entropy T*S EENTRO = 0.02609616 eigenvalues EBANDS = -560.39940280 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36478494 eV energy without entropy = -90.39088110 energy(sigma->0) = -90.37348366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.1099657E-04 (-0.1613888E-06) number of electron 50.0000002 magnetization augmentation part 2.0392385 magnetization Broyden mixing: rms(total) = 0.80601E-04 rms(broyden)= 0.80575E-04 rms(prec ) = 0.11971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0907 7.8227 4.9211 2.9978 2.5888 2.0491 2.0491 0.9961 0.9961 1.3256 1.3256 1.2054 1.2054 0.9483 0.9483 1.0356 1.0356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2891.98935465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40535080 PAW double counting = 5715.05875784 -5653.59623171 entropy T*S EENTRO = 0.02609662 eigenvalues EBANDS = -560.39478596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36479593 eV energy without entropy = -90.39089255 energy(sigma->0) = -90.37349481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.4701684E-05 (-0.1307679E-06) number of electron 50.0000002 magnetization augmentation part 2.0392385 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.49021994 -Hartree energ DENC = -2891.98936305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40526909 PAW double counting = 5714.95255913 -5653.49007889 entropy T*S EENTRO = 0.02609500 eigenvalues EBANDS = -560.39465306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36480064 eV energy without entropy = -90.39089563 energy(sigma->0) = -90.37349897 -------------------------------------------------------------------------------------------------------- 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 -79.6679 2 -79.5558 3 -79.6655 4 -79.6371 5 -93.1403 6 -93.0324 7 -92.9747 8 -92.5911 9 -39.6744 10 -39.6300 11 -39.5777 12 -39.5638 13 -39.5411 14 -39.4585 15 -39.6617 16 -39.5323 17 -39.6112 18 -44.0071 E-fermi : -5.7303 XC(G=0): -2.6559 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2261 2.00000 2 -23.9572 2.00000 3 -23.6296 2.00000 4 -23.3079 2.00000 5 -14.0238 2.00000 6 -13.2883 2.00000 7 -12.4728 2.00000 8 -11.4471 2.00000 9 -10.4555 2.00000 10 -9.9543 2.00000 11 -9.3971 2.00000 12 -9.2392 2.00000 13 -8.9436 2.00000 14 -8.7502 2.00000 15 -8.2503 2.00000 16 -8.0828 2.00000 17 -7.8253 2.00000 18 -7.4220 2.00000 19 -7.2340 2.00000 20 -7.0788 2.00000 21 -6.7078 2.00000 22 -6.3635 2.00007 23 -6.2596 2.00117 24 -5.9959 2.06807 25 -5.8702 1.91930 26 -0.0545 0.00000 27 0.2202 0.00000 28 0.4688 0.00000 29 0.6496 0.00000 30 0.8238 0.00000 31 1.2010 0.00000 32 1.4291 0.00000 33 1.4844 0.00000 34 1.6487 0.00000 35 1.6644 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2266 2.00000 2 -23.9577 2.00000 3 -23.6300 2.00000 4 -23.3083 2.00000 5 -14.0240 2.00000 6 -13.2887 2.00000 7 -12.4733 2.00000 8 -11.4476 2.00000 9 -10.4544 2.00000 10 -9.9555 2.00000 11 -9.3993 2.00000 12 -9.2390 2.00000 13 -8.9426 2.00000 14 -8.7509 2.00000 15 -8.2509 2.00000 16 -8.0833 2.00000 17 -7.8260 2.00000 18 -7.4223 2.00000 19 -7.2353 2.00000 20 -7.0804 2.00000 21 -6.7087 2.00000 22 -6.3642 2.00007 23 -6.2607 2.00114 24 -5.9911 2.06918 25 -5.8770 1.94217 26 0.0967 0.00000 27 0.2481 0.00000 28 0.4715 0.00000 29 0.6109 0.00000 30 0.7850 0.00000 31 0.9635 0.00000 32 1.3349 0.00000 33 1.4258 0.00000 34 1.6639 0.00000 35 1.7279 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.450E+02 0.174E+03 0.553E+02 0.482E+02 -.189E+03 -.616E+02 -.328E+01 0.156E+02 0.628E+01 0.308E-04 -.320E-03 -.766E-04 -.202E+02 -.405E+02 0.131E+03 0.332E+01 0.377E+02 -.140E+03 0.169E+02 0.286E+01 0.876E+01 -.798E-04 0.891E-05 -.147E-03 0.456E+02 0.800E+02 -.168E+03 -.385E+02 -.873E+02 0.185E+03 -.715E+01 0.740E+01 -.175E+02 -.135E-03 -.251E-03 0.229E-03 0.790E+01 -.140E+03 0.138E+02 0.250E+02 0.127E+03 -.278E+02 -.330E+02 0.133E+02 0.140E+02 0.831E-04 0.273E-03 -.419E-04 0.102E+03 0.144E+03 0.124E+01 -.105E+03 -.146E+03 -.169E+01 0.263E+01 0.226E+01 0.358E+00 -.345E-04 0.254E-03 0.399E-03 -.161E+03 0.638E+02 0.377E+02 0.165E+03 -.639E+02 -.378E+02 -.376E+01 -.485E-01 0.137E+00 -.128E-03 0.296E-03 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2.34548 5.80818 0.003974 -0.032846 -0.091159 5.82936 3.46154 4.31855 0.124866 -0.147163 0.076556 2.66048 5.07339 7.22230 -0.031154 -0.043231 0.087589 5.50078 6.52439 3.72058 -0.034361 -0.191687 -0.028033 3.34608 1.03262 6.51258 0.009623 0.100480 -0.029435 2.07828 2.39690 4.89578 0.094845 0.004903 0.061241 6.44448 2.72472 3.17780 -0.042326 0.039134 0.037536 6.82356 3.71666 5.40337 0.003726 -0.044486 0.007670 1.17104 5.17836 7.24523 0.010933 -0.036236 -0.011761 3.25021 5.45694 8.52473 0.024922 -0.000608 0.108650 4.20623 7.14801 3.37694 -0.144040 0.170453 -0.048904 6.49475 6.78488 2.64926 0.086134 0.077158 -0.156668 6.03995 7.08444 4.98559 0.012313 -0.003993 0.146269 2.71921 6.82609 5.80040 0.067922 -0.090116 -0.055007 ----------------------------------------------------------------------------------- total drift: -0.004308 -0.017652 -0.016703 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3648006365 eV energy without entropy= -90.3908956339 energy(sigma->0) = -90.37349897 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.976 0.005 4.215 2 1.235 2.976 0.005 4.215 3 1.236 2.971 0.005 4.212 4 1.245 2.945 0.010 4.201 5 0.670 0.951 0.304 1.926 6 0.670 0.960 0.313 1.943 7 0.675 0.961 0.297 1.932 8 0.689 0.983 0.205 1.877 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.154 0.001 0.000 0.154 15 0.153 0.001 0.000 0.153 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.14 26.05 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.285 User time (sec): 158.317 System time (sec): 0.968 Elapsed time (sec): 159.691 Maximum memory used (kb): 893472. Average memory used (kb): N/A Minor page faults: 164582 Major page faults: 0 Voluntary context switches: 6267