vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:40:28 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.242 0.473- 6 1.64 5 1.64 2 0.552 0.476 0.367- 6 1.64 8 1.64 3 0.332 0.380 0.659- 5 1.64 7 1.64 4 0.269 0.645 0.620- 18 0.96 7 1.66 5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.263 0.515 0.724- 13 1.48 14 1.49 3 1.64 4 1.66 8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.260 0.466- 5 1.49 11 0.671 0.256 0.325- 6 1.48 12 0.683 0.356 0.550- 6 1.49 13 0.119 0.489 0.747- 7 1.48 14 0.339 0.547 0.847- 7 1.49 15 0.389 0.671 0.344- 8 1.49 16 0.621 0.704 0.273- 8 1.49 17 0.565 0.690 0.510- 8 1.50 18 0.350 0.697 0.619- 4 0.96 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) 0.467589200 0.242091260 0.473309900 0.551802700 0.475522930 0.366606600 0.331602490 0.379985040 0.659388340 0.269207550 0.644708270 0.620412930 0.328187060 0.249372440 0.560019870 0.598290740 0.331845090 0.430176650 0.262896040 0.514860190 0.723501420 0.531133400 0.638395630 0.373053420 0.319885290 0.126017720 0.642792880 0.213395860 0.259558680 0.465569950 0.671247070 0.256362290 0.325329070 0.682632200 0.356313590 0.550464660 0.118632420 0.489188180 0.747435140 0.339151800 0.546775340 0.847077350 0.388849090 0.670836830 0.343634940 0.620606610 0.703511950 0.273379030 0.565176910 0.690017960 0.509770690 0.349799730 0.697154560 0.619135150 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) 0.46758920 0.24209126 0.47330990 0.55180270 0.47552293 0.36660660 0.33160249 0.37998504 0.65938834 0.26920755 0.64470827 0.62041293 0.32818706 0.24937244 0.56001987 0.59829074 0.33184509 0.43017665 0.26289604 0.51486019 0.72350142 0.53113340 0.63839563 0.37305342 0.31988529 0.12601772 0.64279288 0.21339586 0.25955868 0.46556995 0.67124707 0.25636229 0.32532907 0.68263220 0.35631359 0.55046466 0.11863242 0.48918818 0.74743514 0.33915180 0.54677534 0.84707735 0.38884909 0.67083683 0.34363494 0.62060661 0.70351195 0.27337903 0.56517691 0.69001796 0.50977069 0.34979973 0.69715456 0.61913515 position of ions in cartesian coordinates (Angst): 4.67589200 2.42091260 4.73309900 5.51802700 4.75522930 3.66606600 3.31602490 3.79985040 6.59388340 2.69207550 6.44708270 6.20412930 3.28187060 2.49372440 5.60019870 5.98290740 3.31845090 4.30176650 2.62896040 5.14860190 7.23501420 5.31133400 6.38395630 3.73053420 3.19885290 1.26017720 6.42792880 2.13395860 2.59558680 4.65569950 6.71247070 2.56362290 3.25329070 6.82632200 3.56313590 5.50464660 1.18632420 4.89188180 7.47435140 3.39151800 5.46775340 8.47077350 3.88849090 6.70836830 3.43634940 6.20606610 7.03511950 2.73379030 5.65176910 6.90017960 5.09770690 3.49799730 6.97154560 6.19135150 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 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 : 624 total energy-change (2. order) : 0.3667721E+03 (-0.1430008E+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 = 873.48686732 -Hartree energ DENC = -2667.55554441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89267805 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00637666 eigenvalues EBANDS = -271.77038047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.77206183 eV energy without entropy = 366.77843849 energy(sigma->0) = 366.77418739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3633208E+03 (-0.3499430E+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 = 873.48686732 -Hartree energ DENC = -2667.55554441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89267805 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00256082 eigenvalues EBANDS = -635.10016167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.45121811 eV energy without entropy = 3.44865729 energy(sigma->0) = 3.45036450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9920571E+02 (-0.9886516E+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 = 873.48686732 -Hartree energ DENC = -2667.55554441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89267805 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02000695 eigenvalues EBANDS = -734.32331602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.75449011 eV energy without entropy = -95.77449706 energy(sigma->0) = -95.76115910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4463266E+01 (-0.4454099E+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 = 873.48686732 -Hartree energ DENC = -2667.55554441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89267805 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02584101 eigenvalues EBANDS = -738.79241636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21775639 eV energy without entropy = -100.24359740 energy(sigma->0) = -100.22637006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8808111E-01 (-0.8802869E-01) number of electron 50.0000104 magnetization augmentation part 2.6739234 magnetization Broyden mixing: rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01 rms(prec ) = 0.27334E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2667.55554441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89267805 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02540191 eigenvalues EBANDS = -738.88005837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30583750 eV energy without entropy = -100.33123941 energy(sigma->0) = -100.31430481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8628399E+01 (-0.3118998E+01) number of electron 50.0000090 magnetization augmentation part 2.1102257 magnetization Broyden mixing: rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01 rms(prec ) = 0.13016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 1.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2770.59862146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66020782 PAW double counting = 3104.89825955 -3043.31414745 entropy T*S EENTRO = 0.01814291 eigenvalues EBANDS = -632.46329795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67743806 eV energy without entropy = -91.69558097 energy(sigma->0) = -91.68348570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8117810E+00 (-0.1824816E+00) number of electron 50.0000089 magnetization augmentation part 2.0237432 magnetization Broyden mixing: rms(total) = 0.48416E+00 rms(broyden)= 0.48409E+00 rms(prec ) = 0.59027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 1.1379 1.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2796.75447890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74698756 PAW double counting = 4728.21779747 -4666.74417349 entropy T*S EENTRO = 0.01674810 eigenvalues EBANDS = -607.47055633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86565707 eV energy without entropy = -90.88240517 energy(sigma->0) = -90.87123977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3805220E+00 (-0.5544143E-01) number of electron 50.0000089 magnetization augmentation part 2.0466670 magnetization Broyden mixing: rms(total) = 0.16798E+00 rms(broyden)= 0.16797E+00 rms(prec ) = 0.22842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.2063 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2811.79795720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98933525 PAW double counting = 5444.44503987 -5382.97464456 entropy T*S EENTRO = 0.01607980 eigenvalues EBANDS = -593.28500675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48513509 eV energy without entropy = -90.50121488 energy(sigma->0) = -90.49049502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8533086E-01 (-0.1361946E-01) number of electron 50.0000089 magnetization augmentation part 2.0499549 magnetization Broyden mixing: rms(total) = 0.42707E-01 rms(broyden)= 0.42684E-01 rms(prec ) = 0.84849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5230 2.3756 1.1072 1.1072 1.5018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2827.85257153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02272614 PAW double counting = 5753.49784860 -5692.08359429 entropy T*S EENTRO = 0.01578443 eigenvalues EBANDS = -578.12201610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39980423 eV energy without entropy = -90.41558865 energy(sigma->0) = -90.40506570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5420775E-02 (-0.4638190E-02) number of electron 50.0000089 magnetization augmentation part 2.0389531 magnetization Broyden mixing: rms(total) = 0.31747E-01 rms(broyden)= 0.31734E-01 rms(prec ) = 0.53806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5518 2.2980 2.2980 0.9178 1.1227 1.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2836.64730930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39126533 PAW double counting = 5787.90599870 -5726.50617716 entropy T*S EENTRO = 0.01551414 eigenvalues EBANDS = -569.67569367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39438345 eV energy without entropy = -90.40989759 energy(sigma->0) = -90.39955483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3958611E-02 (-0.7004236E-03) number of electron 50.0000089 magnetization augmentation part 2.0414640 magnetization Broyden mixing: rms(total) = 0.13526E-01 rms(broyden)= 0.13524E-01 rms(prec ) = 0.31801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 2.6935 1.9221 1.0198 1.2213 1.2411 1.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2837.62696145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33873178 PAW double counting = 5734.32788440 -5672.89434335 entropy T*S EENTRO = 0.01538792 eigenvalues EBANDS = -568.68105988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39834206 eV energy without entropy = -90.41372999 energy(sigma->0) = -90.40347137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3550650E-02 (-0.6772851E-03) number of electron 50.0000089 magnetization augmentation part 2.0456593 magnetization Broyden mixing: rms(total) = 0.12802E-01 rms(broyden)= 0.12792E-01 rms(prec ) = 0.22784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 2.6959 2.5425 0.9501 1.1285 1.1285 1.1022 1.1022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2840.07350114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41190872 PAW double counting = 5733.62929041 -5672.18327902 entropy T*S EENTRO = 0.01527366 eigenvalues EBANDS = -566.32360386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40189271 eV energy without entropy = -90.41716637 energy(sigma->0) = -90.40698393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2632700E-02 (-0.1435461E-03) number of electron 50.0000089 magnetization augmentation part 2.0445040 magnetization Broyden mixing: rms(total) = 0.75761E-02 rms(broyden)= 0.75750E-02 rms(prec ) = 0.14570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6646 3.3863 2.5241 2.0963 0.9328 1.0922 1.0922 1.0966 1.0966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2840.90914234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39725542 PAW double counting = 5715.06795781 -5653.61943619 entropy T*S EENTRO = 0.01527759 eigenvalues EBANDS = -565.47845621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40452541 eV energy without entropy = -90.41980300 energy(sigma->0) = -90.40961794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3002585E-02 (-0.1424975E-03) number of electron 50.0000089 magnetization augmentation part 2.0430206 magnetization Broyden mixing: rms(total) = 0.60080E-02 rms(broyden)= 0.60046E-02 rms(prec ) = 0.93391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7192 4.3950 2.4274 2.4274 1.1447 1.1447 1.0637 0.8897 0.9902 0.9902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2842.37175018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43365958 PAW double counting = 5725.75365869 -5664.30617365 entropy T*S EENTRO = 0.01522691 eigenvalues EBANDS = -564.05416786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40752800 eV energy without entropy = -90.42275490 energy(sigma->0) = -90.41260363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2021329E-02 (-0.3804766E-04) number of electron 50.0000089 magnetization augmentation part 2.0419955 magnetization Broyden mixing: rms(total) = 0.46422E-02 rms(broyden)= 0.46410E-02 rms(prec ) = 0.67615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7690 5.1166 2.6675 2.3353 1.0788 1.0788 1.3928 1.0747 1.0747 0.9355 0.9355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2842.87908739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44736093 PAW double counting = 5730.24720995 -5668.80257415 entropy T*S EENTRO = 0.01519258 eigenvalues EBANDS = -563.55966977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40954933 eV energy without entropy = -90.42474191 energy(sigma->0) = -90.41461352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1351628E-02 (-0.8301876E-04) number of electron 50.0000089 magnetization augmentation part 2.0440024 magnetization Broyden mixing: rms(total) = 0.37562E-02 rms(broyden)= 0.37517E-02 rms(prec ) = 0.51824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8746 5.8671 3.0559 2.6361 1.7720 1.0210 1.0210 1.1508 1.1508 1.1353 0.9573 0.8533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2842.78953622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43207343 PAW double counting = 5724.05885869 -5662.60958553 entropy T*S EENTRO = 0.01518190 eigenvalues EBANDS = -563.63991175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41090095 eV energy without entropy = -90.42608286 energy(sigma->0) = -90.41596159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.8300479E-03 (-0.1941744E-04) number of electron 50.0000089 magnetization augmentation part 2.0438821 magnetization Broyden mixing: rms(total) = 0.22172E-02 rms(broyden)= 0.22166E-02 rms(prec ) = 0.27933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8295 6.3645 3.0499 2.5062 2.0177 0.9960 0.9960 1.1357 1.1357 0.9659 0.9659 0.9773 0.8434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2842.87413235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43259838 PAW double counting = 5726.56578324 -5665.11715198 entropy T*S EENTRO = 0.01519356 eigenvalues EBANDS = -563.55604036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41173100 eV energy without entropy = -90.42692456 energy(sigma->0) = -90.41679552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1277082E-03 (-0.3927558E-05) number of electron 50.0000089 magnetization augmentation part 2.0438430 magnetization Broyden mixing: rms(total) = 0.14774E-02 rms(broyden)= 0.14771E-02 rms(prec ) = 0.19307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8847 6.5306 3.1763 2.4610 2.4610 1.5928 1.0175 1.0175 1.1631 1.1631 1.0809 1.0809 0.8785 0.8785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2842.83275540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42999176 PAW double counting = 5726.00933753 -5664.56036319 entropy T*S EENTRO = 0.01518986 eigenvalues EBANDS = -563.59527779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41185871 eV energy without entropy = -90.42704857 energy(sigma->0) = -90.41692200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2616003E-03 (-0.6647717E-05) number of electron 50.0000089 magnetization augmentation part 2.0433399 magnetization Broyden mixing: rms(total) = 0.60716E-03 rms(broyden)= 0.60603E-03 rms(prec ) = 0.81349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9170 7.2638 3.9967 2.6337 2.3257 1.6369 0.9906 0.9906 1.1079 1.1079 1.0752 1.0752 0.9404 0.8605 0.8324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2842.84805895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43123992 PAW double counting = 5728.27569635 -5666.82723574 entropy T*S EENTRO = 0.01518449 eigenvalues EBANDS = -563.58096490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41212031 eV energy without entropy = -90.42730481 energy(sigma->0) = -90.41718181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2880683E-04 (-0.5525176E-06) number of electron 50.0000089 magnetization augmentation part 2.0433227 magnetization Broyden mixing: rms(total) = 0.58892E-03 rms(broyden)= 0.58881E-03 rms(prec ) = 0.74182E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9063 7.3915 4.0528 2.6728 2.1846 1.9512 1.0461 1.0461 1.1080 1.1080 1.1602 1.1602 0.9626 0.9626 0.9454 0.8430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2842.84042307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43081381 PAW double counting = 5728.19710256 -5666.74864883 entropy T*S EENTRO = 0.01518542 eigenvalues EBANDS = -563.58819754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41214912 eV energy without entropy = -90.42733454 energy(sigma->0) = -90.41721092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.3801481E-04 (-0.7142623E-06) number of electron 50.0000089 magnetization augmentation part 2.0433532 magnetization Broyden mixing: rms(total) = 0.46462E-03 rms(broyden)= 0.46443E-03 rms(prec ) = 0.58327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9645 7.7009 4.6267 2.7985 2.6318 2.0907 1.0254 1.0254 1.1509 1.1509 1.3606 1.1499 1.1499 0.9185 0.9185 0.8666 0.8666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2842.84137492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43121486 PAW double counting = 5727.66612184 -5666.21783390 entropy T*S EENTRO = 0.01518803 eigenvalues EBANDS = -563.58752157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41218713 eV energy without entropy = -90.42737517 energy(sigma->0) = -90.41724981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2125592E-04 (-0.3736696E-06) number of electron 50.0000089 magnetization augmentation part 2.0433749 magnetization Broyden mixing: rms(total) = 0.35195E-03 rms(broyden)= 0.35191E-03 rms(prec ) = 0.44244E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9075 7.7681 4.6127 2.7367 2.7367 2.1480 1.6635 1.0080 1.0080 1.0986 1.0986 1.0984 1.0984 0.9018 0.9018 0.8827 0.8327 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2842.82903900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43061477 PAW double counting = 5727.04199752 -5665.59366524 entropy T*S EENTRO = 0.01518787 eigenvalues EBANDS = -563.59932283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41220839 eV energy without entropy = -90.42739626 energy(sigma->0) = -90.41727101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2538596E-05 (-0.2664012E-06) number of electron 50.0000089 magnetization augmentation part 2.0433749 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.48686732 -Hartree energ DENC = -2842.82298561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43022583 PAW double counting = 5726.83919761 -5665.39075204 entropy T*S EENTRO = 0.01518600 eigenvalues EBANDS = -563.60510122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41221093 eV energy without entropy = -90.42739692 energy(sigma->0) = -90.41727293 -------------------------------------------------------------------------------------------------------- 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 -79.6568 2 -79.7068 3 -79.6961 4 -79.6109 5 -93.1238 6 -93.0943 7 -93.0064 8 -92.8153 9 -39.6581 10 -39.6428 11 -39.6506 12 -39.6230 13 -39.6775 14 -39.6396 15 -39.7035 16 -39.7530 17 -39.8491 18 -44.0385 E-fermi : -5.7861 XC(G=0): -2.6511 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2268 2.00000 2 -24.0214 2.00000 3 -23.6859 2.00000 4 -23.3487 2.00000 5 -14.0793 2.00000 6 -13.4511 2.00000 7 -12.5911 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0.175E+02 0.143E+02 0.285E+02 -.215E-02 0.108E-02 0.709E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67589 2.42091 4.73310 -0.009192 0.003791 -0.003711 5.51803 4.75523 3.66607 0.029362 -0.038622 -0.021906 3.31602 3.79985 6.59388 -0.005939 -0.025883 0.009258 2.69208 6.44708 6.20413 -0.460720 -0.408445 0.114028 3.28187 2.49372 5.60020 -0.000132 -0.023177 -0.012085 5.98291 3.31845 4.30177 -0.007469 0.020850 -0.002494 2.62896 5.14860 7.23501 0.037846 0.186022 -0.101785 5.31133 6.38396 3.73053 -0.028872 0.029632 -0.004335 3.19885 1.26018 6.42793 0.002460 0.008606 -0.006232 2.13396 2.59559 4.65570 0.000050 0.005575 0.012682 6.71247 2.56362 3.25329 -0.004909 -0.024828 -0.004958 6.82632 3.56314 5.50465 0.024035 0.016721 0.017418 1.18632 4.89188 7.47435 -0.011345 0.022784 -0.002803 3.39152 5.46775 8.47077 -0.007461 -0.043116 0.072694 3.88849 6.70837 3.43635 0.014922 0.016316 -0.036289 6.20607 7.03512 2.73379 0.022143 0.011049 -0.004504 5.65177 6.90018 5.09771 -0.005067 -0.006242 -0.003833 3.49800 6.97155 6.19135 0.410288 0.248968 -0.021143 ----------------------------------------------------------------------------------- total drift: -0.001893 0.022231 0.004148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4122109268 eV energy without entropy= -90.4273969235 energy(sigma->0) = -90.41727293 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.972 0.005 4.214 2 1.232 2.980 0.005 4.217 3 1.235 2.978 0.004 4.217 4 1.245 2.948 0.011 4.204 5 0.671 0.957 0.306 1.934 6 0.671 0.958 0.309 1.938 7 0.674 0.960 0.299 1.933 8 0.687 0.979 0.206 1.872 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.758 User time (sec): 159.974 System time (sec): 0.784 Elapsed time (sec): 160.940 Maximum memory used (kb): 891028. Average memory used (kb): N/A Minor page faults: 179645 Major page faults: 0 Voluntary context switches: 3552