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 08:35:35 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 0.473 0.240 0.491- 6 1.63 5 1.64 2 0.578 0.485 0.501- 6 1.63 8 1.64 3 0.279 0.354 0.641- 7 1.63 5 1.64 4 0.329 0.579 0.506- 7 1.66 8 1.74 5 0.327 0.218 0.563- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.608 0.329 0.465- 12 1.48 11 1.49 2 1.63 1 1.63 7 0.281 0.517 0.653- 14 1.48 13 1.49 3 1.63 4 1.66 8 0.491 0.615 0.452- 16 1.48 17 1.52 2 1.64 4 1.74 9 0.338 0.111 0.666- 5 1.49 10 0.230 0.184 0.455- 5 1.49 11 0.646 0.320 0.322- 6 1.49 12 0.715 0.283 0.556- 6 1.48 13 0.146 0.551 0.706- 7 1.49 14 0.383 0.571 0.746- 7 1.48 15 0.391 0.802 0.518- 16 0.474 0.631 0.306- 8 1.48 17 0.594 0.720 0.488- 8 1.52 18 0.327 0.764 0.494- 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) 0.473168490 0.239747520 0.491342740 0.577678860 0.484722810 0.500873720 0.279081100 0.353910290 0.641387580 0.328969070 0.578516500 0.506028540 0.327245310 0.217769650 0.563172580 0.607973530 0.328518490 0.465482630 0.281070630 0.516609410 0.652784170 0.490630060 0.614726310 0.452331840 0.337753750 0.110958130 0.666332120 0.229612420 0.184253220 0.455479290 0.646366650 0.320308370 0.321950100 0.715099330 0.283132130 0.556453270 0.146156280 0.551485370 0.705840600 0.382822120 0.571141910 0.745931220 0.390803900 0.802179050 0.518164920 0.474242160 0.630608960 0.306083810 0.594394840 0.720184130 0.487596050 0.327017490 0.763745760 0.493823060 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) 0.47316849 0.23974752 0.49134274 0.57767886 0.48472281 0.50087372 0.27908110 0.35391029 0.64138758 0.32896907 0.57851650 0.50602854 0.32724531 0.21776965 0.56317258 0.60797353 0.32851849 0.46548263 0.28107063 0.51660941 0.65278417 0.49063006 0.61472631 0.45233184 0.33775375 0.11095813 0.66633212 0.22961242 0.18425322 0.45547929 0.64636665 0.32030837 0.32195010 0.71509933 0.28313213 0.55645327 0.14615628 0.55148537 0.70584060 0.38282212 0.57114191 0.74593122 0.39080390 0.80217905 0.51816492 0.47424216 0.63060896 0.30608381 0.59439484 0.72018413 0.48759605 0.32701749 0.76374576 0.49382306 position of ions in cartesian coordinates (Angst): 4.73168490 2.39747520 4.91342740 5.77678860 4.84722810 5.00873720 2.79081100 3.53910290 6.41387580 3.28969070 5.78516500 5.06028540 3.27245310 2.17769650 5.63172580 6.07973530 3.28518490 4.65482630 2.81070630 5.16609410 6.52784170 4.90630060 6.14726310 4.52331840 3.37753750 1.10958130 6.66332120 2.29612420 1.84253220 4.55479290 6.46366650 3.20308370 3.21950100 7.15099330 2.83132130 5.56453270 1.46156280 5.51485370 7.05840600 3.82822120 5.71141910 7.45931220 3.90803900 8.02179050 5.18164920 4.74242160 6.30608960 3.06083810 5.94394840 7.20184130 4.87596050 3.27017490 7.63745760 4.93823060 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1337 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3742545E+03 (-0.1432058E+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 = 1170.81614031 -Hartree energ DENC = -2962.32319101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54343343 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00427252 eigenvalues EBANDS = -267.50246691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.25446129 eV energy without entropy = 374.25873381 energy(sigma->0) = 374.25588546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3690440E+03 (-0.3565220E+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 = 1170.81614031 -Hartree energ DENC = -2962.32319101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54343343 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00234586 eigenvalues EBANDS = -636.55308351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.21046307 eV energy without entropy = 5.20811721 energy(sigma->0) = 5.20968111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1002934E+03 (-0.9991094E+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 = 1170.81614031 -Hartree energ DENC = -2962.32319101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54343343 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02055333 eigenvalues EBANDS = -736.86466049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.08290644 eV energy without entropy = -95.10345977 energy(sigma->0) = -95.08975755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.4821431E+01 (-0.4806757E+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 = 1170.81614031 -Hartree energ DENC = -2962.32319101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54343343 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03024714 eigenvalues EBANDS = -741.69578502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.90433716 eV energy without entropy = -99.93458430 energy(sigma->0) = -99.91441954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1007413E+00 (-0.1006936E+00) number of electron 50.0000055 magnetization augmentation part 2.6881149 magnetization Broyden mixing: rms(total) = 0.22518E+01 rms(broyden)= 0.22508E+01 rms(prec ) = 0.27542E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -2962.32319101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54343343 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02990598 eigenvalues EBANDS = -741.79618520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.00507850 eV energy without entropy = -100.03498448 energy(sigma->0) = -100.01504716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8572024E+01 (-0.3011927E+01) number of electron 50.0000044 magnetization augmentation part 2.1222889 magnetization Broyden mixing: rms(total) = 0.11777E+01 rms(broyden)= 0.11773E+01 rms(prec ) = 0.13088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1893 1.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3063.91494001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.22840396 PAW double counting = 3131.98611400 -3070.34176589 entropy T*S EENTRO = 0.01659149 eigenvalues EBANDS = -636.85874994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43305488 eV energy without entropy = -91.44964637 energy(sigma->0) = -91.43858537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8233104E+00 (-0.1763175E+00) number of electron 50.0000042 magnetization augmentation part 2.0305702 magnetization Broyden mixing: rms(total) = 0.48052E+00 rms(broyden)= 0.48044E+00 rms(prec ) = 0.58573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2644 1.1230 1.4057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3090.76812568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.33235592 PAW double counting = 4817.40673068 -4755.88273202 entropy T*S EENTRO = 0.01464881 eigenvalues EBANDS = -611.16391368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60974446 eV energy without entropy = -90.62439327 energy(sigma->0) = -90.61462739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3744549E+00 (-0.5467616E-01) number of electron 50.0000042 magnetization augmentation part 2.0534539 magnetization Broyden mixing: rms(total) = 0.16962E+00 rms(broyden)= 0.16961E+00 rms(prec ) = 0.23129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 2.1843 1.1071 1.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3106.14900840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54254176 PAW double counting = 5534.89960390 -5473.36863908 entropy T*S EENTRO = 0.01353993 eigenvalues EBANDS = -596.62461918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23528957 eV energy without entropy = -90.24882950 energy(sigma->0) = -90.23980288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9190414E-01 (-0.1317754E-01) number of electron 50.0000043 magnetization augmentation part 2.0541794 magnetization Broyden mixing: rms(total) = 0.43260E-01 rms(broyden)= 0.43240E-01 rms(prec ) = 0.87672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 2.3698 1.0858 1.0858 1.4944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3122.79165031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55779060 PAW double counting = 5837.11933759 -5775.64353028 entropy T*S EENTRO = 0.01350384 eigenvalues EBANDS = -580.85012837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14338543 eV energy without entropy = -90.15688927 energy(sigma->0) = -90.14788671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.9805426E-02 (-0.3387270E-02) number of electron 50.0000043 magnetization augmentation part 2.0460238 magnetization Broyden mixing: rms(total) = 0.28540E-01 rms(broyden)= 0.28531E-01 rms(prec ) = 0.55511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6612 2.5091 2.5091 0.9689 1.1595 1.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3131.27215574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88859452 PAW double counting = 5853.69636297 -5792.23087606 entropy T*S EENTRO = 0.01363139 eigenvalues EBANDS = -572.68042859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13358000 eV energy without entropy = -90.14721139 energy(sigma->0) = -90.13812380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4087470E-02 (-0.1147594E-02) number of electron 50.0000043 magnetization augmentation part 2.0525849 magnetization Broyden mixing: rms(total) = 0.17504E-01 rms(broyden)= 0.17495E-01 rms(prec ) = 0.33073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5476 2.6452 2.0822 1.0384 1.2107 1.1545 1.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3134.43089313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87210209 PAW double counting = 5773.33834538 -5711.82974224 entropy T*S EENTRO = 0.01366653 eigenvalues EBANDS = -569.55243761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13766747 eV energy without entropy = -90.15133400 energy(sigma->0) = -90.14222298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1476838E-02 (-0.3713436E-03) number of electron 50.0000043 magnetization augmentation part 2.0485289 magnetization Broyden mixing: rms(total) = 0.91430E-02 rms(broyden)= 0.91381E-02 rms(prec ) = 0.22136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6483 3.1118 2.4994 1.6337 0.9500 1.1436 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3136.80927665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97317473 PAW double counting = 5801.21071637 -5739.71079292 entropy T*S EENTRO = 0.01371384 eigenvalues EBANDS = -567.26797117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13914431 eV energy without entropy = -90.15285814 energy(sigma->0) = -90.14371559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.4443114E-02 (-0.2948946E-03) number of electron 50.0000043 magnetization augmentation part 2.0503242 magnetization Broyden mixing: rms(total) = 0.87709E-02 rms(broyden)= 0.87669E-02 rms(prec ) = 0.14176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6428 3.3845 2.3152 2.3152 0.9365 1.1277 1.1277 0.9679 0.9679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3138.57474071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96473910 PAW double counting = 5781.53798454 -5720.02084144 entropy T*S EENTRO = 0.01373805 eigenvalues EBANDS = -565.51575847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14358742 eV energy without entropy = -90.15732547 energy(sigma->0) = -90.14816677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1988548E-02 (-0.5370287E-04) number of electron 50.0000043 magnetization augmentation part 2.0496406 magnetization Broyden mixing: rms(total) = 0.37572E-02 rms(broyden)= 0.37559E-02 rms(prec ) = 0.79267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7872 4.7785 2.6428 2.1749 0.9345 1.0707 1.1189 1.1189 1.1227 1.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3139.32188106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98380234 PAW double counting = 5788.55284020 -5727.03862878 entropy T*S EENTRO = 0.01371802 eigenvalues EBANDS = -564.78671820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14557597 eV energy without entropy = -90.15929400 energy(sigma->0) = -90.15014865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.3113187E-02 (-0.6898987E-04) number of electron 50.0000043 magnetization augmentation part 2.0488999 magnetization Broyden mixing: rms(total) = 0.36821E-02 rms(broyden)= 0.36791E-02 rms(prec ) = 0.56889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8786 5.8475 2.7429 2.3603 1.7012 0.9325 0.9325 1.0948 1.0948 1.0398 1.0398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3139.87524476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98731486 PAW double counting = 5791.88830567 -5730.37620829 entropy T*S EENTRO = 0.01371639 eigenvalues EBANDS = -564.23786454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14868916 eV energy without entropy = -90.16240555 energy(sigma->0) = -90.15326129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 802 total energy-change (2. order) :-0.1749977E-02 (-0.2070138E-04) number of electron 50.0000043 magnetization augmentation part 2.0487891 magnetization Broyden mixing: rms(total) = 0.19748E-02 rms(broyden)= 0.19742E-02 rms(prec ) = 0.30002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9919 6.7008 3.1139 2.5804 1.9638 1.0970 1.0970 1.1251 1.1251 1.2419 0.9110 0.9552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3140.01156299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98651346 PAW double counting = 5794.53868355 -5733.02754667 entropy T*S EENTRO = 0.01372734 eigenvalues EBANDS = -564.10154532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15043914 eV energy without entropy = -90.16416647 energy(sigma->0) = -90.15501491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9411671E-03 (-0.2145883E-04) number of electron 50.0000043 magnetization augmentation part 2.0493819 magnetization Broyden mixing: rms(total) = 0.18458E-02 rms(broyden)= 0.18443E-02 rms(prec ) = 0.24094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0285 7.1989 3.6118 2.5753 2.1511 1.5758 1.0687 1.0687 1.1107 1.1107 0.9157 0.9770 0.9770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3139.90942446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97826960 PAW double counting = 5791.93405621 -5730.42192032 entropy T*S EENTRO = 0.01372800 eigenvalues EBANDS = -564.19738084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15138030 eV energy without entropy = -90.16510830 energy(sigma->0) = -90.15595630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 533 total energy-change (2. order) :-0.2731064E-03 (-0.3033623E-05) number of electron 50.0000043 magnetization augmentation part 2.0493235 magnetization Broyden mixing: rms(total) = 0.84219E-03 rms(broyden)= 0.84198E-03 rms(prec ) = 0.11002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0360 7.5001 3.9291 2.6249 2.3344 1.6731 1.1154 1.1154 1.1140 1.1140 1.0706 1.0706 0.9228 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3139.88214912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97705440 PAW double counting = 5791.31365850 -5729.80156241 entropy T*S EENTRO = 0.01372387 eigenvalues EBANDS = -564.22367016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15165341 eV energy without entropy = -90.16537727 energy(sigma->0) = -90.15622803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9770875E-04 (-0.3865877E-05) number of electron 50.0000043 magnetization augmentation part 2.0492156 magnetization Broyden mixing: rms(total) = 0.64065E-03 rms(broyden)= 0.63960E-03 rms(prec ) = 0.83606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0067 7.5661 4.1441 2.5318 2.5318 1.1224 1.1224 1.5565 1.4434 1.1325 1.1325 1.0011 1.0011 0.9721 0.8359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3139.87960903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97731207 PAW double counting = 5791.54183230 -5730.02964097 entropy T*S EENTRO = 0.01372093 eigenvalues EBANDS = -564.22665792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15175112 eV energy without entropy = -90.16547204 energy(sigma->0) = -90.15632476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.4361444E-04 (-0.6529874E-06) number of electron 50.0000043 magnetization augmentation part 2.0492437 magnetization Broyden mixing: rms(total) = 0.19258E-03 rms(broyden)= 0.19234E-03 rms(prec ) = 0.26749E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0279 7.8473 4.6108 2.8014 2.6146 1.8726 1.4208 1.1003 1.1003 1.1348 1.1348 1.0388 1.0388 0.9318 0.9090 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3139.86663017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97673761 PAW double counting = 5791.45319067 -5729.94086093 entropy T*S EENTRO = 0.01372279 eigenvalues EBANDS = -564.23924621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15179473 eV energy without entropy = -90.16551752 energy(sigma->0) = -90.15636900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1496970E-04 (-0.2925135E-06) number of electron 50.0000043 magnetization augmentation part 2.0492137 magnetization Broyden mixing: rms(total) = 0.13055E-03 rms(broyden)= 0.13043E-03 rms(prec ) = 0.17836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0154 7.9137 4.6825 2.7822 2.6402 1.9674 1.7248 1.1618 1.1618 1.1629 1.1629 1.1135 1.1135 0.9632 0.9632 0.9096 0.8235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3139.87493935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97731869 PAW double counting = 5791.64957457 -5730.13733979 entropy T*S EENTRO = 0.01372236 eigenvalues EBANDS = -564.23143769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15180970 eV energy without entropy = -90.16553206 energy(sigma->0) = -90.15638382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.8759246E-05 (-0.1380123E-06) number of electron 50.0000043 magnetization augmentation part 2.0492137 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.81614031 -Hartree energ DENC = -3139.88121354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97762454 PAW double counting = 5791.75321910 -5730.24102431 entropy T*S EENTRO = 0.01372173 eigenvalues EBANDS = -564.22543750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15181846 eV energy without entropy = -90.16554019 energy(sigma->0) = -90.15639237 -------------------------------------------------------------------------------------------------------- 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 -79.6657 2 -79.6650 3 -79.6744 4 -79.4672 5 -93.1305 6 -93.0468 7 -93.0929 8 -93.4012 9 -39.6472 10 -39.6287 11 -39.6561 12 -39.6879 13 -39.7776 14 -39.5705 15 -40.6253 16 -39.7399 17 -39.6606 18 -40.9337 E-fermi : -5.6630 XC(G=0): -2.5608 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2988 2.00000 2 -23.7973 2.00000 3 -23.6313 2.00000 4 -23.0920 2.00000 5 -14.2120 2.00000 6 -13.1222 2.00000 7 -12.8941 2.00000 8 -11.1660 2.00000 9 -10.6386 2.00000 10 -9.9362 2.00000 11 -9.6319 2.00000 12 -9.2925 2.00000 13 -9.1950 2.00000 14 -8.8147 2.00000 15 -8.6352 2.00000 16 -8.3824 2.00000 17 -8.0778 2.00000 18 -7.5243 2.00000 19 -7.3410 2.00000 20 -7.0777 2.00000 21 -6.8929 2.00000 22 -6.3046 2.00006 23 -6.1790 2.00161 24 -6.1385 2.00393 25 -5.8206 1.97378 26 -0.0424 0.00000 27 0.2367 0.00000 28 0.4324 0.00000 29 0.5316 0.00000 30 0.7112 0.00000 31 1.1032 0.00000 32 1.3876 0.00000 33 1.4913 0.00000 34 1.6064 0.00000 35 1.6476 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2993 2.00000 2 -23.7977 2.00000 3 -23.6318 2.00000 4 -23.0925 2.00000 5 -14.2122 2.00000 6 -13.1224 2.00000 7 -12.8945 2.00000 8 -11.1663 2.00000 9 -10.6386 2.00000 10 -9.9354 2.00000 11 -9.6324 2.00000 12 -9.2925 2.00000 13 -9.1992 2.00000 14 -8.8151 2.00000 15 -8.6356 2.00000 16 -8.3814 2.00000 17 -8.0778 2.00000 18 -7.5250 2.00000 19 -7.3417 2.00000 20 -7.0793 2.00000 21 -6.8929 2.00000 22 -6.3047 2.00006 23 -6.1801 2.00157 24 -6.1393 2.00387 25 -5.8244 1.98360 26 -0.0122 0.00000 27 0.2786 0.00000 28 0.4493 0.00000 29 0.6600 0.00000 30 0.7095 0.00000 31 1.0387 0.00000 32 1.2536 0.00000 33 1.4202 0.00000 34 1.5757 0.00000 35 1.7140 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-205.08895 -0.01160 0.03714 -0.43273 Local -2213.05976 -3549.50498 -274.15194 47.64153 134.59044 908.37406 n-local 15.50416 14.00318 15.43220 1.60634 -1.26097 0.13321 augment 7.15564 7.04889 7.97933 -0.22348 0.08353 0.46405 Kinetic 740.20205 736.95895 765.71194 -4.33943 0.42425 15.36299 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2828871 2.6653976 -3.0497033 -2.5027387 0.3025052 1.3846486 in kB -10.0662994 4.2704396 -4.8861654 -4.0098312 0.4846670 2.2184526 external PRESSURE = -3.5606751 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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0.142010 3.28969 5.78516 5.06029 0.915314 -0.313568 -0.118878 3.27245 2.17770 5.63173 0.056709 0.068701 -0.011501 6.07974 3.28518 4.65483 -0.025711 -0.172346 -0.088355 2.81071 5.16609 6.52784 0.338635 0.069588 -0.077740 4.90630 6.14726 4.52332 -0.548137 -0.296202 0.035778 3.37754 1.10958 6.66332 0.007505 -0.024901 -0.073573 2.29612 1.84253 4.55479 0.016083 0.001979 0.096664 6.46367 3.20308 3.21950 -0.002335 -0.137985 -0.014676 7.15099 2.83132 5.56453 0.144101 -0.094848 0.057322 1.46156 5.51485 7.05841 -0.009782 0.232766 -0.436534 3.82822 5.71142 7.45931 0.109585 -0.205992 0.334938 3.90804 8.02179 5.18165 -0.665001 0.542060 -0.321037 4.74242 6.30609 3.06084 -0.166061 -0.140539 -0.143691 5.94395 7.20184 4.87596 -0.881074 0.038183 0.438664 3.27017 7.63746 4.93823 0.652723 1.097218 0.238159 ----------------------------------------------------------------------------------- total drift: -0.012010 -0.014492 0.016846 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1518184612 eV energy without entropy= -90.1655401948 energy(sigma->0) = -90.15639237 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.984 0.005 4.222 2 1.239 2.980 0.006 4.225 3 1.235 2.982 0.005 4.221 4 1.247 2.927 0.006 4.179 5 0.671 0.952 0.307 1.931 6 0.675 0.970 0.318 1.963 7 0.672 0.961 0.304 1.937 8 0.670 0.915 0.273 1.858 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.154 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.154 0.001 0.000 0.154 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.147 0.001 0.000 0.148 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.16 15.68 1.22 26.06 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 160.142 User time (sec): 159.250 System time (sec): 0.892 Elapsed time (sec): 160.432 Maximum memory used (kb): 881472. Average memory used (kb): N/A Minor page faults: 151580 Major page faults: 0 Voluntary context switches: 3897