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 03:54:16 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 0.472 0.217 0.494- 5 1.64 6 1.64 2 0.567 0.452 0.400- 6 1.64 8 1.65 3 0.324 0.350 0.678- 7 1.64 5 1.65 4 0.374 0.579 0.542- 7 1.64 8 1.64 5 0.334 0.215 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.509 0.598 0.452- 16 1.49 17 1.49 4 1.64 2 1.65 9 0.336 0.097 0.672- 5 1.48 10 0.219 0.213 0.489- 5 1.49 11 0.660 0.229 0.325- 6 1.48 12 0.704 0.303 0.556- 6 1.49 13 0.154 0.541 0.658- 7 1.49 14 0.355 0.569 0.798- 7 1.49 15 0.320 0.900 0.423- 18 0.75 16 0.473 0.678 0.332- 8 1.49 17 0.614 0.665 0.534- 8 1.49 18 0.291 0.855 0.476- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471579700 0.217155370 0.494299590 0.566918940 0.452493630 0.400198570 0.324018640 0.349898190 0.678024690 0.373736080 0.578935250 0.542488730 0.333875430 0.215377060 0.582995630 0.605297110 0.298982250 0.444478990 0.299037900 0.512282550 0.672807490 0.509411160 0.598082510 0.451733020 0.336161090 0.096657520 0.671908630 0.218573150 0.213071420 0.489067900 0.659592030 0.229119760 0.325276340 0.704229740 0.302822410 0.556260290 0.153722960 0.540607080 0.657825150 0.355093790 0.569073060 0.798482350 0.319956010 0.900270040 0.423215960 0.473188570 0.677908740 0.331784120 0.614308120 0.664719250 0.534219320 0.291385690 0.855061840 0.475991010 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) 0.47157970 0.21715537 0.49429959 0.56691894 0.45249363 0.40019857 0.32401864 0.34989819 0.67802469 0.37373608 0.57893525 0.54248873 0.33387543 0.21537706 0.58299563 0.60529711 0.29898225 0.44447899 0.29903790 0.51228255 0.67280749 0.50941116 0.59808251 0.45173302 0.33616109 0.09665752 0.67190863 0.21857315 0.21307142 0.48906790 0.65959203 0.22911976 0.32527634 0.70422974 0.30282241 0.55626029 0.15372296 0.54060708 0.65782515 0.35509379 0.56907306 0.79848235 0.31995601 0.90027004 0.42321596 0.47318857 0.67790874 0.33178412 0.61430812 0.66471925 0.53421932 0.29138569 0.85506184 0.47599101 position of ions in cartesian coordinates (Angst): 4.71579700 2.17155370 4.94299590 5.66918940 4.52493630 4.00198570 3.24018640 3.49898190 6.78024690 3.73736080 5.78935250 5.42488730 3.33875430 2.15377060 5.82995630 6.05297110 2.98982250 4.44478990 2.99037900 5.12282550 6.72807490 5.09411160 5.98082510 4.51733020 3.36161090 0.96657520 6.71908630 2.18573150 2.13071420 4.89067900 6.59592030 2.29119760 3.25276340 7.04229740 3.02822410 5.56260290 1.53722960 5.40607080 6.57825150 3.55093790 5.69073060 7.98482350 3.19956010 9.00270040 4.23215960 4.73188570 6.77908740 3.31784120 6.14308120 6.64719250 5.34219320 2.91385690 8.55061840 4.75991010 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1342 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3741195E+03 (-0.1428035E+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 = 1069.86761083 -Hartree energ DENC = -2861.49724230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05118138 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01929249 eigenvalues EBANDS = -267.04613770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.11952270 eV energy without entropy = 374.10023021 energy(sigma->0) = 374.11309187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708343E+03 (-0.3580393E+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 = 1069.86761083 -Hartree energ DENC = -2861.49724230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05118138 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145370 eigenvalues EBANDS = -637.86264260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.28517901 eV energy without entropy = 3.28372531 energy(sigma->0) = 3.28469445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9999047E+02 (-0.9965959E+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 = 1069.86761083 -Hartree energ DENC = -2861.49724230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05118138 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01458477 eigenvalues EBANDS = -737.86624369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.70529102 eV energy without entropy = -96.71987578 energy(sigma->0) = -96.71015261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4543735E+01 (-0.4533115E+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 = 1069.86761083 -Hartree energ DENC = -2861.49724230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05118138 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01834689 eigenvalues EBANDS = -742.41374096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24902616 eV energy without entropy = -101.26737305 energy(sigma->0) = -101.25514179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8918194E-01 (-0.8914159E-01) number of electron 49.9999978 magnetization augmentation part 2.7005427 magnetization Broyden mixing: rms(total) = 0.22684E+01 rms(broyden)= 0.22675E+01 rms(prec ) = 0.27720E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -2861.49724230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05118138 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01798065 eigenvalues EBANDS = -742.50255666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33820810 eV energy without entropy = -101.35618875 energy(sigma->0) = -101.34420165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8665528E+01 (-0.3096724E+01) number of electron 49.9999980 magnetization augmentation part 2.1316433 magnetization Broyden mixing: rms(total) = 0.11894E+01 rms(broyden)= 0.11890E+01 rms(prec ) = 0.13217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 1.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -2963.50178675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88853814 PAW double counting = 3154.27085339 -3092.66196705 entropy T*S EENTRO = 0.01789420 eigenvalues EBANDS = -637.18897383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67267986 eV energy without entropy = -92.69057406 energy(sigma->0) = -92.67864460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8651381E+00 (-0.1726059E+00) number of electron 49.9999981 magnetization augmentation part 2.0457717 magnetization Broyden mixing: rms(total) = 0.47938E+00 rms(broyden)= 0.47931E+00 rms(prec ) = 0.58315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1136 1.4382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -2989.84460978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06601952 PAW double counting = 4866.24473734 -4804.76009833 entropy T*S EENTRO = 0.01574563 eigenvalues EBANDS = -612.03209818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80754177 eV energy without entropy = -91.82328740 energy(sigma->0) = -91.81279031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3756513E+00 (-0.5418599E-01) number of electron 49.9999981 magnetization augmentation part 2.0646023 magnetization Broyden mixing: rms(total) = 0.16297E+00 rms(broyden)= 0.16296E+00 rms(prec ) = 0.22195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1952 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3005.45367642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36834644 PAW double counting = 5633.64562692 -5572.17269642 entropy T*S EENTRO = 0.01435672 eigenvalues EBANDS = -597.33660976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43189050 eV energy without entropy = -91.44624722 energy(sigma->0) = -91.43667607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8177605E-01 (-0.1311147E-01) number of electron 49.9999981 magnetization augmentation part 2.0667958 magnetization Broyden mixing: rms(total) = 0.42330E-01 rms(broyden)= 0.42309E-01 rms(prec ) = 0.85284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5759 2.4318 1.0964 1.0964 1.6789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3021.20146189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37243866 PAW double counting = 5935.34336540 -5873.92327354 entropy T*S EENTRO = 0.01432156 eigenvalues EBANDS = -582.45826668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35011445 eV energy without entropy = -91.36443601 energy(sigma->0) = -91.35488830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8365185E-02 (-0.4412124E-02) number of electron 49.9999981 magnetization augmentation part 2.0562863 magnetization Broyden mixing: rms(total) = 0.29893E-01 rms(broyden)= 0.29881E-01 rms(prec ) = 0.52959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6416 2.4721 2.4721 0.9479 1.1581 1.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3030.99477390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75636227 PAW double counting = 5947.34099585 -5885.93592996 entropy T*S EENTRO = 0.01470674 eigenvalues EBANDS = -573.02587230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34174926 eV energy without entropy = -91.35645601 energy(sigma->0) = -91.34665151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4302751E-02 (-0.1175233E-02) number of electron 49.9999981 magnetization augmentation part 2.0630295 magnetization Broyden mixing: rms(total) = 0.13235E-01 rms(broyden)= 0.13227E-01 rms(prec ) = 0.29299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6507 2.7888 1.9182 1.9182 0.9526 1.1631 1.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3032.30055590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67144199 PAW double counting = 5869.81133364 -5808.36089198 entropy T*S EENTRO = 0.01465525 eigenvalues EBANDS = -571.68479704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34605202 eV energy without entropy = -91.36070726 energy(sigma->0) = -91.35093710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3141153E-02 (-0.2806392E-03) number of electron 49.9999981 magnetization augmentation part 2.0636494 magnetization Broyden mixing: rms(total) = 0.10868E-01 rms(broyden)= 0.10867E-01 rms(prec ) = 0.19217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7642 3.5391 2.5378 2.0020 0.9893 0.9893 1.1461 1.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3035.26482592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76658814 PAW double counting = 5884.43630346 -5822.98193723 entropy T*S EENTRO = 0.01460679 eigenvalues EBANDS = -568.82269045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34919317 eV energy without entropy = -91.36379996 energy(sigma->0) = -91.35406210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3591094E-02 (-0.1260320E-03) number of electron 49.9999981 magnetization augmentation part 2.0616613 magnetization Broyden mixing: rms(total) = 0.43802E-02 rms(broyden)= 0.43778E-02 rms(prec ) = 0.89851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8359 4.2659 2.5449 2.1442 1.3705 0.9445 1.0744 1.1714 1.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3036.84977079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78020488 PAW double counting = 5884.22979597 -5822.77556399 entropy T*S EENTRO = 0.01465133 eigenvalues EBANDS = -567.25486370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35278426 eV energy without entropy = -91.36743560 energy(sigma->0) = -91.35766804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3289853E-02 (-0.6880830E-04) number of electron 49.9999981 magnetization augmentation part 2.0608662 magnetization Broyden mixing: rms(total) = 0.35650E-02 rms(broyden)= 0.35623E-02 rms(prec ) = 0.58219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8896 5.3598 2.6574 2.2895 1.4275 0.9229 1.1011 1.1011 1.0737 1.0737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3037.51680686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78868945 PAW double counting = 5890.79429840 -5829.34182273 entropy T*S EENTRO = 0.01469941 eigenvalues EBANDS = -566.59789382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35607412 eV energy without entropy = -91.37077353 energy(sigma->0) = -91.36097392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1389308E-02 (-0.1443053E-04) number of electron 49.9999981 magnetization augmentation part 2.0605089 magnetization Broyden mixing: rms(total) = 0.33341E-02 rms(broyden)= 0.33337E-02 rms(prec ) = 0.47820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9870 6.2378 2.8351 2.3891 1.9369 1.1824 1.1824 0.9502 0.9502 1.1029 1.1029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3037.69936828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79228079 PAW double counting = 5892.23808253 -5830.78669855 entropy T*S EENTRO = 0.01467476 eigenvalues EBANDS = -566.41919670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35746342 eV energy without entropy = -91.37213818 energy(sigma->0) = -91.36235501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1458299E-02 (-0.3274890E-04) number of electron 49.9999981 magnetization augmentation part 2.0616416 magnetization Broyden mixing: rms(total) = 0.16920E-02 rms(broyden)= 0.16895E-02 rms(prec ) = 0.24510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0318 6.9086 3.2494 2.5521 1.9967 1.3046 1.1566 1.1566 0.9488 0.9488 1.0638 1.0638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3037.56655519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77874279 PAW double counting = 5886.18107940 -5824.72713645 entropy T*S EENTRO = 0.01464652 eigenvalues EBANDS = -566.54246083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35892172 eV energy without entropy = -91.37356825 energy(sigma->0) = -91.36380390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3959439E-03 (-0.6246889E-05) number of electron 49.9999981 magnetization augmentation part 2.0617113 magnetization Broyden mixing: rms(total) = 0.12219E-02 rms(broyden)= 0.12215E-02 rms(prec ) = 0.16012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0177 7.0207 3.4313 2.6103 2.3160 1.6256 1.0759 1.0759 1.1020 1.1020 0.9143 0.9692 0.9692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3037.56906530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77836744 PAW double counting = 5886.55013701 -5825.09651219 entropy T*S EENTRO = 0.01466603 eigenvalues EBANDS = -566.53967269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35931767 eV energy without entropy = -91.37398370 energy(sigma->0) = -91.36420635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2405686E-03 (-0.3972118E-05) number of electron 49.9999981 magnetization augmentation part 2.0615684 magnetization Broyden mixing: rms(total) = 0.95167E-03 rms(broyden)= 0.95133E-03 rms(prec ) = 0.11702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0493 7.3041 4.1946 2.6819 2.4027 1.7993 1.1703 1.1703 1.0943 1.0943 0.9194 0.9038 0.9529 0.9529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3037.54265868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77725243 PAW double counting = 5886.24815359 -5824.79462535 entropy T*S EENTRO = 0.01466990 eigenvalues EBANDS = -566.56511216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35955824 eV energy without entropy = -91.37422814 energy(sigma->0) = -91.36444820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5324870E-04 (-0.8427629E-06) number of electron 49.9999981 magnetization augmentation part 2.0613795 magnetization Broyden mixing: rms(total) = 0.44249E-03 rms(broyden)= 0.44228E-03 rms(prec ) = 0.58705E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0393 7.5785 4.3381 2.7523 2.3536 1.8915 0.9622 0.9688 0.9688 1.1394 1.1394 1.1814 1.1814 1.0471 1.0471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3037.55839782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77848836 PAW double counting = 5887.31889298 -5825.86576812 entropy T*S EENTRO = 0.01466768 eigenvalues EBANDS = -566.55025660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35961149 eV energy without entropy = -91.37427917 energy(sigma->0) = -91.36450071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.3058587E-04 (-0.7382177E-06) number of electron 49.9999981 magnetization augmentation part 2.0613773 magnetization Broyden mixing: rms(total) = 0.18099E-03 rms(broyden)= 0.18046E-03 rms(prec ) = 0.25885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0330 7.8060 4.5867 2.6569 2.6569 1.9015 1.5614 1.0132 1.0132 1.1473 1.1473 1.1268 1.1268 0.9141 0.9186 0.9186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3037.55448077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77850832 PAW double counting = 5887.29662916 -5825.84346427 entropy T*S EENTRO = 0.01466139 eigenvalues EBANDS = -566.55425793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35964207 eV energy without entropy = -91.37430346 energy(sigma->0) = -91.36452920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1733569E-04 (-0.2730745E-06) number of electron 49.9999981 magnetization augmentation part 2.0613733 magnetization Broyden mixing: rms(total) = 0.23414E-03 rms(broyden)= 0.23410E-03 rms(prec ) = 0.29771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0144 7.9222 4.7043 2.7159 2.7159 1.9160 1.9160 1.0507 1.0507 1.0800 1.0800 0.9324 0.9324 1.0058 1.0058 1.1012 1.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3037.55200680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77838530 PAW double counting = 5887.41536998 -5825.96226495 entropy T*S EENTRO = 0.01466193 eigenvalues EBANDS = -566.55656689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35965941 eV energy without entropy = -91.37432134 energy(sigma->0) = -91.36454672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.4813904E-05 (-0.6669118E-07) number of electron 49.9999981 magnetization augmentation part 2.0613733 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.86761083 -Hartree energ DENC = -3037.55278299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77841754 PAW double counting = 5887.50875446 -5826.05565592 entropy T*S EENTRO = 0.01466336 eigenvalues EBANDS = -566.55582270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35966422 eV energy without entropy = -91.37432758 energy(sigma->0) = -91.36455201 -------------------------------------------------------------------------------------------------------- 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 -79.6888 2 -79.7061 3 -79.7112 4 -79.7564 5 -93.1306 6 -93.1441 7 -93.1633 8 -93.1646 9 -39.6983 10 -39.6542 11 -39.6892 12 -39.6358 13 -39.6859 14 -39.6987 15 -40.4204 16 -39.6950 17 -39.6582 18 -40.4254 E-fermi : -5.7237 XC(G=0): -2.6002 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3167 2.00000 2 -23.7960 2.00000 3 -23.7849 2.00000 4 -23.2408 2.00000 5 -14.2903 2.00000 6 -13.1100 2.00000 7 -12.9946 2.00000 8 -11.0596 2.00000 9 -10.2814 2.00000 10 -9.6579 2.00000 11 -9.3975 2.00000 12 -9.1726 2.00000 13 -9.1500 2.00000 14 -9.0333 2.00000 15 -8.7972 2.00000 16 -8.4894 2.00000 17 -8.1244 2.00000 18 -7.6769 2.00000 19 -7.6331 2.00000 20 -7.1649 2.00000 21 -6.9582 2.00000 22 -6.8543 2.00000 23 -6.2192 2.00256 24 -6.1744 2.00648 25 -5.8859 1.98577 26 0.1870 0.00000 27 0.3897 0.00000 28 0.5184 0.00000 29 0.5720 0.00000 30 0.7474 0.00000 31 1.2951 0.00000 32 1.4047 0.00000 33 1.5075 0.00000 34 1.5571 0.00000 35 1.7700 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3171 2.00000 2 -23.7965 2.00000 3 -23.7853 2.00000 4 -23.2414 2.00000 5 -14.2905 2.00000 6 -13.1105 2.00000 7 -12.9948 2.00000 8 -11.0602 2.00000 9 -10.2797 2.00000 10 -9.6601 2.00000 11 -9.3973 2.00000 12 -9.1737 2.00000 13 -9.1509 2.00000 14 -9.0337 2.00000 15 -8.7974 2.00000 16 -8.4899 2.00000 17 -8.1250 2.00000 18 -7.6775 2.00000 19 -7.6342 2.00000 20 -7.1661 2.00000 21 -6.9589 2.00000 22 -6.8554 2.00000 23 -6.2164 2.00272 24 -6.1743 2.00650 25 -5.8934 2.00290 26 0.3118 0.00000 27 0.3394 0.00000 28 0.5693 0.00000 29 0.6804 0.00000 30 0.7245 0.00000 31 0.9585 0.00000 32 1.4080 0.00000 33 1.5135 0.00000 34 1.6755 0.00000 35 1.7041 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3596642209 eV energy without entropy= -91.3743275773 energy(sigma->0) = -91.36455201 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.217 2 1.236 2.971 0.005 4.213 3 1.237 2.969 0.005 4.212 4 1.235 2.976 0.005 4.216 5 0.673 0.957 0.306 1.936 6 0.671 0.955 0.305 1.931 7 0.673 0.956 0.306 1.935 8 0.672 0.953 0.304 1.929 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 159.294 User time (sec): 158.422 System time (sec): 0.872 Elapsed time (sec): 159.412 Maximum memory used (kb): 887888. Average memory used (kb): N/A Minor page faults: 172971 Major page faults: 0 Voluntary context switches: 2645