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 09:54:01 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 0.467 0.263 0.488- 6 1.64 5 1.65 2 0.588 0.494 0.545- 6 1.65 8 1.66 3 0.239 0.353 0.630- 5 1.66 7 1.66 4 0.333 0.574 0.524- 7 1.63 8 1.75 5 0.321 0.229 0.556- 9 1.48 10 1.49 1 1.65 3 1.66 6 0.607 0.346 0.475- 12 1.48 11 1.49 1 1.64 2 1.65 7 0.270 0.513 0.662- 14 1.47 13 1.49 4 1.63 3 1.66 8 0.496 0.611 0.471- 16 1.48 17 1.52 2 1.66 4 1.75 9 0.343 0.132 0.666- 5 1.48 10 0.241 0.172 0.445- 5 1.49 11 0.635 0.371 0.331- 6 1.49 12 0.716 0.275 0.546- 6 1.48 13 0.145 0.574 0.717- 7 1.49 14 0.377 0.540 0.760- 7 1.47 15 0.410 0.773 0.473- 16 0.475 0.597 0.326- 8 1.48 17 0.599 0.722 0.469- 8 1.52 18 0.346 0.734 0.447- 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) 0.467048390 0.262942590 0.487792730 0.588345940 0.494325260 0.544805440 0.239324710 0.352701390 0.629889240 0.333171060 0.573814550 0.524413700 0.321396790 0.228771240 0.556383090 0.607145250 0.346378170 0.475234840 0.269921890 0.512642100 0.662165360 0.495826030 0.610866080 0.471199190 0.343450400 0.131658530 0.665697360 0.241013710 0.171729910 0.445186540 0.634963590 0.370981950 0.330870960 0.716345890 0.274770050 0.545861180 0.145228200 0.574013520 0.716534850 0.376705930 0.539569240 0.760148950 0.410261510 0.773157620 0.473233820 0.475219630 0.597481790 0.325563880 0.598796180 0.722366290 0.469042900 0.345921040 0.734347970 0.447034390 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) 0.46704839 0.26294259 0.48779273 0.58834594 0.49432526 0.54480544 0.23932471 0.35270139 0.62988924 0.33317106 0.57381455 0.52441370 0.32139679 0.22877124 0.55638309 0.60714525 0.34637817 0.47523484 0.26992189 0.51264210 0.66216536 0.49582603 0.61086608 0.47119919 0.34345040 0.13165853 0.66569736 0.24101371 0.17172991 0.44518654 0.63496359 0.37098195 0.33087096 0.71634589 0.27477005 0.54586118 0.14522820 0.57401352 0.71653485 0.37670593 0.53956924 0.76014895 0.41026151 0.77315762 0.47323382 0.47521963 0.59748179 0.32556388 0.59879618 0.72236629 0.46904290 0.34592104 0.73434797 0.44703439 position of ions in cartesian coordinates (Angst): 4.67048390 2.62942590 4.87792730 5.88345940 4.94325260 5.44805440 2.39324710 3.52701390 6.29889240 3.33171060 5.73814550 5.24413700 3.21396790 2.28771240 5.56383090 6.07145250 3.46378170 4.75234840 2.69921890 5.12642100 6.62165360 4.95826030 6.10866080 4.71199190 3.43450400 1.31658530 6.65697360 2.41013710 1.71729910 4.45186540 6.34963590 3.70981950 3.30870960 7.16345890 2.74770050 5.45861180 1.45228200 5.74013520 7.16534850 3.76705930 5.39569240 7.60148950 4.10261510 7.73157620 4.73233820 4.75219630 5.97481790 3.25563880 5.98796180 7.22366290 4.69042900 3.45921040 7.34347970 4.47034390 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1339 Maximum index for augmentation-charges 4065 (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) : 0.3756842E+03 (-0.1433211E+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 = 1196.88653958 -Hartree energ DENC = -2987.73853715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85102560 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00198698 eigenvalues EBANDS = -267.04167103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.68416198 eV energy without entropy = 375.68217499 energy(sigma->0) = 375.68349965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3699212E+03 (-0.3574082E+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 = 1196.88653958 -Hartree energ DENC = -2987.73853715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85102560 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144958 eigenvalues EBANDS = -636.96232526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.76297034 eV energy without entropy = 5.76152076 energy(sigma->0) = 5.76248714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1000091E+03 (-0.9960008E+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 = 1196.88653958 -Hartree energ DENC = -2987.73853715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85102560 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02758959 eigenvalues EBANDS = -736.99753524 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.24609963 eV energy without entropy = -94.27368922 energy(sigma->0) = -94.25529616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4829418E+01 (-0.4810651E+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 = 1196.88653958 -Hartree energ DENC = -2987.73853715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85102560 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02446507 eigenvalues EBANDS = -741.82382876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.07551767 eV energy without entropy = -99.09998274 energy(sigma->0) = -99.08367269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9823240E-01 (-0.9817720E-01) number of electron 49.9999944 magnetization augmentation part 2.6649765 magnetization Broyden mixing: rms(total) = 0.22286E+01 rms(broyden)= 0.22278E+01 rms(prec ) = 0.27308E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -2987.73853715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85102560 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02449734 eigenvalues EBANDS = -741.92209343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.17375007 eV energy without entropy = -99.19824741 energy(sigma->0) = -99.18191585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8408461E+01 (-0.2962569E+01) number of electron 49.9999951 magnetization augmentation part 2.0901290 magnetization Broyden mixing: rms(total) = 0.11633E+01 rms(broyden)= 0.11629E+01 rms(prec ) = 0.12971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1811 1.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3088.62585768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.44973193 PAW double counting = 3114.77120349 -3053.08797472 entropy T*S EENTRO = 0.01581628 eigenvalues EBANDS = -637.80989949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76528941 eV energy without entropy = -90.78110570 energy(sigma->0) = -90.77056151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8416904E+00 (-0.1665997E+00) number of electron 49.9999952 magnetization augmentation part 2.0094129 magnetization Broyden mixing: rms(total) = 0.48173E+00 rms(broyden)= 0.48167E+00 rms(prec ) = 0.58898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2836 1.1098 1.4574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3114.60793498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.45427379 PAW double counting = 4742.63693518 -4681.03142964 entropy T*S EENTRO = 0.01672547 eigenvalues EBANDS = -612.91385956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92359898 eV energy without entropy = -89.94032445 energy(sigma->0) = -89.92917414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3921414E+00 (-0.5904488E-01) number of electron 49.9999952 magnetization augmentation part 2.0326906 magnetization Broyden mixing: rms(total) = 0.15820E+00 rms(broyden)= 0.15818E+00 rms(prec ) = 0.22157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 2.1810 1.1068 1.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3131.34500048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.72183647 PAW double counting = 5512.11848866 -5450.50467132 entropy T*S EENTRO = 0.01744420 eigenvalues EBANDS = -597.06124593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.53145763 eV energy without entropy = -89.54890182 energy(sigma->0) = -89.53727236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8734521E-01 (-0.1242424E-01) number of electron 49.9999952 magnetization augmentation part 2.0330477 magnetization Broyden mixing: rms(total) = 0.43705E-01 rms(broyden)= 0.43685E-01 rms(prec ) = 0.89503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5239 2.3756 1.0851 1.0851 1.5495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3147.78542914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69088742 PAW double counting = 5794.10408324 -5732.54244140 entropy T*S EENTRO = 0.01743985 eigenvalues EBANDS = -581.45034316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.44411241 eV energy without entropy = -89.46155226 energy(sigma->0) = -89.44992570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1043516E-01 (-0.4117939E-02) number of electron 49.9999952 magnetization augmentation part 2.0233597 magnetization Broyden mixing: rms(total) = 0.30503E-01 rms(broyden)= 0.30492E-01 rms(prec ) = 0.56297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6601 2.5181 2.5181 0.9585 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3157.02131680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04747957 PAW double counting = 5812.72259367 -5751.17228809 entropy T*S EENTRO = 0.01734292 eigenvalues EBANDS = -572.54917929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.43367726 eV energy without entropy = -89.45102018 energy(sigma->0) = -89.43945823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3915441E-02 (-0.1115240E-02) number of electron 49.9999952 magnetization augmentation part 2.0302101 magnetization Broyden mixing: rms(total) = 0.16437E-01 rms(broyden)= 0.16428E-01 rms(prec ) = 0.32491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5637 2.6939 2.1302 1.0015 1.2505 1.1532 1.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3159.51960939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00424442 PAW double counting = 5727.27250440 -5665.67831194 entropy T*S EENTRO = 0.01766800 eigenvalues EBANDS = -570.05577897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.43759270 eV energy without entropy = -89.45526070 energy(sigma->0) = -89.44348203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1562432E-02 (-0.2898244E-03) number of electron 49.9999952 magnetization augmentation part 2.0276479 magnetization Broyden mixing: rms(total) = 0.91859E-02 rms(broyden)= 0.91837E-02 rms(prec ) = 0.21725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6630 3.1326 2.4435 1.8362 1.1238 1.1238 0.9275 1.0534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3161.99325592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10288735 PAW double counting = 5752.21156357 -5690.62270679 entropy T*S EENTRO = 0.01768413 eigenvalues EBANDS = -567.67701824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.43915513 eV energy without entropy = -89.45683926 energy(sigma->0) = -89.44504984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4569547E-02 (-0.2462483E-03) number of electron 49.9999952 magnetization augmentation part 2.0279857 magnetization Broyden mixing: rms(total) = 0.77482E-02 rms(broyden)= 0.77444E-02 rms(prec ) = 0.13377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6605 3.2905 2.3589 2.3589 0.9445 1.1430 1.1430 1.0226 1.0226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3163.85733352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10791297 PAW double counting = 5740.29614937 -5678.69564418 entropy T*S EENTRO = 0.01771912 eigenvalues EBANDS = -565.83421921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.44372468 eV energy without entropy = -89.46144380 energy(sigma->0) = -89.44963105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2334055E-02 (-0.6303772E-04) number of electron 49.9999952 magnetization augmentation part 2.0280138 magnetization Broyden mixing: rms(total) = 0.36638E-02 rms(broyden)= 0.36618E-02 rms(prec ) = 0.79740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7882 4.7839 2.6218 2.2104 0.9230 1.0854 1.1601 1.1601 1.0745 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3164.48245783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11892822 PAW double counting = 5744.04202365 -5682.44276769 entropy T*S EENTRO = 0.01776011 eigenvalues EBANDS = -565.22123597 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.44605873 eV energy without entropy = -89.46381884 energy(sigma->0) = -89.45197877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2986644E-02 (-0.5752631E-04) number of electron 49.9999952 magnetization augmentation part 2.0271546 magnetization Broyden mixing: rms(total) = 0.33531E-02 rms(broyden)= 0.33507E-02 rms(prec ) = 0.54866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8457 5.6873 2.7364 2.2404 1.7106 1.1126 1.1126 0.9284 0.9284 1.0004 1.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3165.02177596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12147652 PAW double counting = 5746.26745342 -5684.66995813 entropy T*S EENTRO = 0.01777220 eigenvalues EBANDS = -564.68570420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.44904538 eV energy without entropy = -89.46681757 energy(sigma->0) = -89.45496944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1820251E-02 (-0.1973016E-04) number of electron 49.9999952 magnetization augmentation part 2.0272655 magnetization Broyden mixing: rms(total) = 0.14824E-02 rms(broyden)= 0.14819E-02 rms(prec ) = 0.26662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9786 6.6261 3.1696 2.5377 1.9204 1.0574 1.0574 1.1504 1.1504 1.2221 0.9369 0.9369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3165.10566163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11713576 PAW double counting = 5748.40292599 -5686.80541323 entropy T*S EENTRO = 0.01774577 eigenvalues EBANDS = -564.59928906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45086563 eV energy without entropy = -89.46861140 energy(sigma->0) = -89.45678089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1077671E-02 (-0.2207398E-04) number of electron 49.9999952 magnetization augmentation part 2.0277328 magnetization Broyden mixing: rms(total) = 0.20622E-02 rms(broyden)= 0.20612E-02 rms(prec ) = 0.26819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9850 6.9348 3.4218 2.4762 2.2537 1.4916 1.0586 1.0586 1.1118 1.1118 0.9957 0.9957 0.9092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3165.05549493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11178291 PAW double counting = 5747.82435891 -5686.22624696 entropy T*S EENTRO = 0.01773912 eigenvalues EBANDS = -564.64577312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45194330 eV energy without entropy = -89.46968242 energy(sigma->0) = -89.45785634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2726810E-03 (-0.4831665E-05) number of electron 49.9999952 magnetization augmentation part 2.0274688 magnetization Broyden mixing: rms(total) = 0.58645E-03 rms(broyden)= 0.58565E-03 rms(prec ) = 0.81329E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9762 7.2115 3.8818 2.5709 2.2413 1.6515 1.0790 1.0790 1.0683 1.0683 1.0377 1.0377 0.9201 0.8435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3165.03786563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11103704 PAW double counting = 5746.72218395 -5685.12412114 entropy T*S EENTRO = 0.01776765 eigenvalues EBANDS = -564.66290862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45221598 eV energy without entropy = -89.46998363 energy(sigma->0) = -89.45813853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.7382541E-04 (-0.1851666E-05) number of electron 49.9999952 magnetization augmentation part 2.0274991 magnetization Broyden mixing: rms(total) = 0.33520E-03 rms(broyden)= 0.33467E-03 rms(prec ) = 0.51429E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0161 7.5924 4.3097 2.6962 2.3763 1.8273 1.0553 1.0553 1.1425 1.1425 0.9168 0.9765 0.9765 1.0793 1.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3165.03021834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11077207 PAW double counting = 5746.65400599 -5685.05569640 entropy T*S EENTRO = 0.01776276 eigenvalues EBANDS = -564.67060666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45228981 eV energy without entropy = -89.47005257 energy(sigma->0) = -89.45821073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.7381384E-04 (-0.7818380E-06) number of electron 49.9999952 magnetization augmentation part 2.0274580 magnetization Broyden mixing: rms(total) = 0.29200E-03 rms(broyden)= 0.29187E-03 rms(prec ) = 0.40664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0178 7.8429 4.5224 2.6952 2.5958 1.7956 1.5378 1.0816 1.0816 1.1327 1.1327 1.0363 1.0363 0.9032 0.9362 0.9362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3165.02388329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11092103 PAW double counting = 5746.43364219 -5684.83549924 entropy T*S EENTRO = 0.01774955 eigenvalues EBANDS = -564.67698464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45236362 eV energy without entropy = -89.47011317 energy(sigma->0) = -89.45828014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2798700E-04 (-0.3264393E-06) number of electron 49.9999952 magnetization augmentation part 2.0274651 magnetization Broyden mixing: rms(total) = 0.15191E-03 rms(broyden)= 0.15182E-03 rms(prec ) = 0.20837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0053 7.8858 4.6773 2.7547 2.6331 1.8347 1.8347 1.0988 1.0988 1.1256 1.1256 1.1351 1.1351 0.9739 0.9739 0.9213 0.8763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3165.01918098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11070409 PAW double counting = 5746.40881247 -5684.81060393 entropy T*S EENTRO = 0.01774514 eigenvalues EBANDS = -564.68155917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45239161 eV energy without entropy = -89.47013675 energy(sigma->0) = -89.45830665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.1116807E-04 (-0.2156580E-06) number of electron 49.9999952 magnetization augmentation part 2.0274767 magnetization Broyden mixing: rms(total) = 0.10453E-03 rms(broyden)= 0.10440E-03 rms(prec ) = 0.13997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9957 7.9248 4.7989 2.7484 2.7484 2.0106 2.0106 1.1210 1.1210 1.1257 1.1257 1.1721 1.1721 1.0372 1.0372 1.0056 0.8836 0.8836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3165.01968891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11067122 PAW double counting = 5746.49645329 -5684.89820001 entropy T*S EENTRO = 0.01775072 eigenvalues EBANDS = -564.68107986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45240277 eV energy without entropy = -89.47015350 energy(sigma->0) = -89.45831968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3228636E-05 (-0.8132872E-07) number of electron 49.9999952 magnetization augmentation part 2.0274767 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1196.88653958 -Hartree energ DENC = -3165.02285393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11079064 PAW double counting = 5746.54989318 -5684.95166001 entropy T*S EENTRO = 0.01775532 eigenvalues EBANDS = -564.67802197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45240600 eV energy without entropy = -89.47016132 energy(sigma->0) = -89.45832444 -------------------------------------------------------------------------------------------------------- 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 -79.7344 2 -79.5719 3 -79.6437 4 -79.4656 5 -93.1169 6 -93.0596 7 -93.0353 8 -93.3974 9 -39.5501 10 -39.6417 11 -39.6107 12 -39.7441 13 -39.8378 14 -39.5420 15 -41.6679 16 -39.5182 17 -39.6867 18 -41.8254 E-fermi : -5.6093 XC(G=0): -2.5450 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2814 2.00000 2 -23.7481 2.00000 3 -23.6559 2.00000 4 -23.1061 2.00000 5 -14.2372 2.00000 6 -13.4779 2.00000 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0.660E+01 0.717E+01 0.499E+01 0.638E-04 0.139E-03 -.328E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67048 2.62943 4.87793 -0.279960 -0.009570 0.133151 5.88346 4.94325 5.44805 -0.062469 -0.062061 -0.040087 2.39325 3.52701 6.29889 0.296775 0.186954 -0.006091 3.33171 5.73815 5.24414 0.934805 -0.000769 -0.006634 3.21397 2.28771 5.56383 -0.068910 -0.186724 0.104606 6.07145 3.46378 4.75235 0.165498 -0.134608 -0.030136 2.69922 5.12642 6.62165 0.157543 -0.514129 0.184556 4.95826 6.10866 4.71199 -0.442646 -0.429865 -0.431179 3.43450 1.31659 6.65697 0.063972 -0.233123 0.063429 2.41014 1.71730 4.45187 -0.161809 0.083682 0.063485 6.34964 3.70982 3.30871 0.052418 -0.228417 -0.009386 7.16346 2.74770 5.45861 0.005554 -0.028051 -0.011587 1.45228 5.74014 7.16535 -0.052407 -0.022126 -0.434785 3.76706 5.39569 7.60149 0.153415 -0.312490 0.503138 4.10262 7.73158 4.73234 -0.760763 0.961227 -0.670773 4.75220 5.97482 3.25564 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4 1.247 2.941 0.006 4.194 5 0.672 0.950 0.301 1.923 6 0.677 0.967 0.310 1.954 7 0.674 0.968 0.304 1.946 8 0.664 0.918 0.285 1.867 9 0.154 0.001 0.000 0.155 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.151 14 0.155 0.001 0.000 0.155 15 0.159 0.001 0.000 0.160 16 0.154 0.001 0.000 0.155 17 0.148 0.001 0.000 0.148 18 0.145 0.002 0.000 0.147 -------------------------------------------------- tot 9.18 15.63 1.22 26.03 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 160.703 User time (sec): 159.819 System time (sec): 0.884 Elapsed time (sec): 160.824 Maximum memory used (kb): 895756. Average memory used (kb): N/A Minor page faults: 172722 Major page faults: 0 Voluntary context switches: 2664