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 05:49:26 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 0.475 0.225 0.486- 5 1.65 6 1.65 2 0.571 0.476 0.468- 6 1.63 8 1.64 3 0.302 0.353 0.652- 7 1.63 5 1.64 4 0.331 0.577 0.506- 7 1.66 8 1.70 5 0.331 0.216 0.566- 10 1.49 9 1.50 3 1.64 1 1.65 6 0.609 0.318 0.458- 11 1.49 12 1.50 2 1.63 1 1.65 7 0.286 0.516 0.653- 14 1.49 13 1.50 3 1.63 4 1.66 8 0.486 0.614 0.448- 16 1.50 17 1.50 2 1.64 4 1.70 9 0.335 0.103 0.663- 5 1.50 10 0.224 0.200 0.464- 5 1.49 11 0.655 0.291 0.319- 6 1.49 12 0.713 0.294 0.563- 6 1.50 13 0.146 0.548 0.693- 7 1.50 14 0.381 0.578 0.749- 7 1.49 15 0.389 0.811 0.530- 16 0.469 0.657 0.305- 8 1.50 17 0.585 0.712 0.504- 8 1.50 18 0.322 0.784 0.503- 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) 0.475041800 0.225421370 0.486020910 0.571465940 0.476136000 0.468332580 0.302189950 0.353453220 0.651976980 0.330890040 0.577020790 0.505544820 0.331212730 0.216268840 0.566195000 0.608677490 0.317932920 0.458062130 0.286151640 0.515603220 0.653263960 0.485920570 0.614064620 0.447790660 0.335419510 0.102721630 0.663437760 0.224012570 0.200125070 0.463754410 0.654646850 0.290732380 0.319447970 0.712724920 0.293645300 0.562957490 0.145546370 0.547929760 0.692760200 0.381392050 0.577935730 0.748737740 0.389058140 0.811021340 0.530319740 0.468857050 0.656654560 0.305190550 0.585272420 0.711694990 0.504384980 0.321605890 0.784156160 0.502880200 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) 0.47504180 0.22542137 0.48602091 0.57146594 0.47613600 0.46833258 0.30218995 0.35345322 0.65197698 0.33089004 0.57702079 0.50554482 0.33121273 0.21626884 0.56619500 0.60867749 0.31793292 0.45806213 0.28615164 0.51560322 0.65326396 0.48592057 0.61406462 0.44779066 0.33541951 0.10272163 0.66343776 0.22401257 0.20012507 0.46375441 0.65464685 0.29073238 0.31944797 0.71272492 0.29364530 0.56295749 0.14554637 0.54792976 0.69276020 0.38139205 0.57793573 0.74873774 0.38905814 0.81102134 0.53031974 0.46885705 0.65665456 0.30519055 0.58527242 0.71169499 0.50438498 0.32160589 0.78415616 0.50288020 position of ions in cartesian coordinates (Angst): 4.75041800 2.25421370 4.86020910 5.71465940 4.76136000 4.68332580 3.02189950 3.53453220 6.51976980 3.30890040 5.77020790 5.05544820 3.31212730 2.16268840 5.66195000 6.08677490 3.17932920 4.58062130 2.86151640 5.15603220 6.53263960 4.85920570 6.14064620 4.47790660 3.35419510 1.02721630 6.63437760 2.24012570 2.00125070 4.63754410 6.54646850 2.90732380 3.19447970 7.12724920 2.93645300 5.62957490 1.45546370 5.47929760 6.92760200 3.81392050 5.77935730 7.48737740 3.89058140 8.11021340 5.30319740 4.68857050 6.56654560 3.05190550 5.85272420 7.11694990 5.04384980 3.21605890 7.84156160 5.02880200 -------------------------------------------------------------------------------------------------------- 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 1339 Maximum index for augmentation-charges 4061 (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 : 640 total energy-change (2. order) : 0.3704784E+03 (-0.1434489E+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 = 1149.91113667 -Hartree energ DENC = -2941.99626575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39587404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00370388 eigenvalues EBANDS = -270.55342030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.47843877 eV energy without entropy = 370.48214266 energy(sigma->0) = 370.47967340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3661175E+03 (-0.3541127E+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 = 1149.91113667 -Hartree energ DENC = -2941.99626575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39587404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00421798 eigenvalues EBANDS = -636.67887170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.36090923 eV energy without entropy = 4.35669126 energy(sigma->0) = 4.35950324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9995058E+02 (-0.9961854E+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 = 1149.91113667 -Hartree energ DENC = -2941.99626575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39587404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01667148 eigenvalues EBANDS = -736.64190569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.58967126 eV energy without entropy = -95.60634274 energy(sigma->0) = -95.59522842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4778138E+01 (-0.4763179E+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 = 1149.91113667 -Hartree energ DENC = -2941.99626575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39587404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02349286 eigenvalues EBANDS = -741.42686535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36780954 eV energy without entropy = -100.39130240 energy(sigma->0) = -100.37564050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9863354E-01 (-0.9857363E-01) number of electron 49.9999910 magnetization augmentation part 2.6945867 magnetization Broyden mixing: rms(total) = 0.22513E+01 rms(broyden)= 0.22504E+01 rms(prec ) = 0.27527E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -2941.99626575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39587404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02310542 eigenvalues EBANDS = -741.52511145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.46644308 eV energy without entropy = -100.48954850 energy(sigma->0) = -100.47414489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8551994E+01 (-0.3064498E+01) number of electron 49.9999923 magnetization augmentation part 2.1288984 magnetization Broyden mixing: rms(total) = 0.11759E+01 rms(broyden)= 0.11755E+01 rms(prec ) = 0.13064E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 1.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3043.63150821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.10078576 PAW double counting = 3133.86132650 -3072.22782679 entropy T*S EENTRO = 0.01857264 eigenvalues EBANDS = -636.58208700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.91444924 eV energy without entropy = -91.93302188 energy(sigma->0) = -91.92064012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8104733E+00 (-0.1752048E+00) number of electron 49.9999924 magnetization augmentation part 2.0380022 magnetization Broyden mixing: rms(total) = 0.47945E+00 rms(broyden)= 0.47938E+00 rms(prec ) = 0.58426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 1.1276 1.4039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3070.40466634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20818486 PAW double counting = 4814.84740924 -4753.33567126 entropy T*S EENTRO = 0.01634655 eigenvalues EBANDS = -610.98186681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.10397589 eV energy without entropy = -91.12032244 energy(sigma->0) = -91.10942474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3728962E+00 (-0.5307799E-01) number of electron 49.9999923 magnetization augmentation part 2.0601361 magnetization Broyden mixing: rms(total) = 0.16730E+00 rms(broyden)= 0.16729E+00 rms(prec ) = 0.22890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.1926 1.1067 1.1067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3085.73699842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42747619 PAW double counting = 5534.76407199 -5473.24988732 entropy T*S EENTRO = 0.01478504 eigenvalues EBANDS = -596.49681503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73107969 eV energy without entropy = -90.74586472 energy(sigma->0) = -90.73600803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9133050E-01 (-0.1299450E-01) number of electron 49.9999923 magnetization augmentation part 2.0610690 magnetization Broyden mixing: rms(total) = 0.42025E-01 rms(broyden)= 0.42003E-01 rms(prec ) = 0.86849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 2.4087 1.0888 1.0888 1.5972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3102.26434111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44800485 PAW double counting = 5840.77589782 -5779.31700963 entropy T*S EENTRO = 0.01444838 eigenvalues EBANDS = -580.84303737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63974919 eV energy without entropy = -90.65419757 energy(sigma->0) = -90.64456532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.1028126E-01 (-0.3942952E-02) number of electron 49.9999923 magnetization augmentation part 2.0520770 magnetization Broyden mixing: rms(total) = 0.28883E-01 rms(broyden)= 0.28873E-01 rms(prec ) = 0.53887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6541 2.5088 2.5088 0.9553 1.1490 1.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3111.70783670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81272584 PAW double counting = 5854.81226002 -5793.36456478 entropy T*S EENTRO = 0.01463596 eigenvalues EBANDS = -571.74297614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62946793 eV energy without entropy = -90.64410389 energy(sigma->0) = -90.63434658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.4398298E-02 (-0.1007085E-02) number of electron 49.9999923 magnetization augmentation part 2.0581196 magnetization Broyden mixing: rms(total) = 0.14612E-01 rms(broyden)= 0.14604E-01 rms(prec ) = 0.30320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6105 2.7328 1.9964 1.6439 0.9718 1.1591 1.1591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3114.01787696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76049238 PAW double counting = 5772.45754611 -5710.96612172 entropy T*S EENTRO = 0.01474153 eigenvalues EBANDS = -569.42893542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63386622 eV energy without entropy = -90.64860776 energy(sigma->0) = -90.63878007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2649862E-02 (-0.2201648E-03) number of electron 49.9999923 magnetization augmentation part 2.0568911 magnetization Broyden mixing: rms(total) = 0.86566E-02 rms(broyden)= 0.86557E-02 rms(prec ) = 0.19217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7897 3.6795 2.5676 2.0174 1.1296 1.1296 1.0022 1.0022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3116.72035609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85762866 PAW double counting = 5795.15599428 -5733.66553797 entropy T*S EENTRO = 0.01466074 eigenvalues EBANDS = -566.82519358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63651609 eV energy without entropy = -90.65117683 energy(sigma->0) = -90.64140300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4154474E-02 (-0.1604190E-03) number of electron 49.9999923 magnetization augmentation part 2.0567143 magnetization Broyden mixing: rms(total) = 0.60093E-02 rms(broyden)= 0.60076E-02 rms(prec ) = 0.10540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7183 3.6363 2.3326 2.3326 0.9382 1.1203 1.1203 1.1329 1.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3118.50007894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86221303 PAW double counting = 5786.08866668 -5724.59060055 entropy T*S EENTRO = 0.01464959 eigenvalues EBANDS = -565.06180823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64067056 eV energy without entropy = -90.65532015 energy(sigma->0) = -90.64555376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.3068596E-02 (-0.7797993E-04) number of electron 49.9999923 magnetization augmentation part 2.0563289 magnetization Broyden mixing: rms(total) = 0.35010E-02 rms(broyden)= 0.34980E-02 rms(prec ) = 0.65380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8787 5.2911 2.6575 2.2902 1.4163 0.9124 1.0977 1.0977 1.0727 1.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3119.06876119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87264896 PAW double counting = 5793.13720715 -5731.64218057 entropy T*S EENTRO = 0.01477123 eigenvalues EBANDS = -564.50371261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64373916 eV energy without entropy = -90.65851038 energy(sigma->0) = -90.64866290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2070981E-02 (-0.3529613E-04) number of electron 49.9999923 magnetization augmentation part 2.0556529 magnetization Broyden mixing: rms(total) = 0.38233E-02 rms(broyden)= 0.38223E-02 rms(prec ) = 0.54523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8895 5.9026 2.7442 2.3220 1.8518 1.1129 1.1129 0.9509 0.9509 0.9734 0.9734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3119.44695898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87667953 PAW double counting = 5796.63287822 -5735.13999760 entropy T*S EENTRO = 0.01477304 eigenvalues EBANDS = -564.12947222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64581014 eV energy without entropy = -90.66058318 energy(sigma->0) = -90.65073448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.1169419E-02 (-0.2236688E-04) number of electron 49.9999923 magnetization augmentation part 2.0558520 magnetization Broyden mixing: rms(total) = 0.14791E-02 rms(broyden)= 0.14775E-02 rms(prec ) = 0.24720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0008 6.8302 3.1871 2.5705 1.9444 1.1579 1.1579 1.2194 0.9648 0.9132 1.0315 1.0315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3119.43077147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87053595 PAW double counting = 5794.95977116 -5733.46616256 entropy T*S EENTRO = 0.01473105 eigenvalues EBANDS = -564.14137155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64697956 eV energy without entropy = -90.66171060 energy(sigma->0) = -90.65188991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.7583335E-03 (-0.1234808E-04) number of electron 49.9999923 magnetization augmentation part 2.0563312 magnetization Broyden mixing: rms(total) = 0.14698E-02 rms(broyden)= 0.14692E-02 rms(prec ) = 0.19214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0158 7.0427 3.5875 2.5665 2.1968 1.6134 1.1354 1.1354 0.9283 1.0058 1.0058 0.9859 0.9859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3119.32108740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86394401 PAW double counting = 5793.30429045 -5731.80944938 entropy T*S EENTRO = 0.01472314 eigenvalues EBANDS = -564.24644659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64773789 eV energy without entropy = -90.66246103 energy(sigma->0) = -90.65264560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2646841E-03 (-0.2189403E-05) number of electron 49.9999923 magnetization augmentation part 2.0562783 magnetization Broyden mixing: rms(total) = 0.87249E-03 rms(broyden)= 0.87245E-03 rms(prec ) = 0.11150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1108 7.6334 4.3071 2.7430 2.4738 1.8009 1.0440 1.0440 1.1668 1.1668 1.0935 1.0935 0.9367 0.9367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3119.30061290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86270572 PAW double counting = 5792.05856844 -5730.56346807 entropy T*S EENTRO = 0.01473177 eigenvalues EBANDS = -564.26621541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64800257 eV energy without entropy = -90.66273435 energy(sigma->0) = -90.65291316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.1183600E-03 (-0.2987567E-05) number of electron 49.9999923 magnetization augmentation part 2.0560236 magnetization Broyden mixing: rms(total) = 0.42217E-03 rms(broyden)= 0.42138E-03 rms(prec ) = 0.56165E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9827 7.6028 4.3271 2.6789 2.5241 1.7975 1.0415 1.0415 1.1655 1.1655 1.0986 1.0986 0.9344 0.9344 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3119.30026533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86334288 PAW double counting = 5792.76946394 -5731.27448846 entropy T*S EENTRO = 0.01474382 eigenvalues EBANDS = -564.26720565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64812093 eV energy without entropy = -90.66286476 energy(sigma->0) = -90.65303554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1449382E-04 (-0.2530062E-06) number of electron 49.9999923 magnetization augmentation part 2.0560702 magnetization Broyden mixing: rms(total) = 0.31925E-03 rms(broyden)= 0.31920E-03 rms(prec ) = 0.41777E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0189 7.7552 4.5345 2.6139 2.6139 1.9213 1.5408 1.0796 1.0796 1.1580 1.1580 1.1081 1.1081 0.9395 0.8363 0.8363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3119.29074173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86283889 PAW double counting = 5792.69148597 -5731.19642103 entropy T*S EENTRO = 0.01473783 eigenvalues EBANDS = -564.27632322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64813543 eV energy without entropy = -90.66287326 energy(sigma->0) = -90.65304804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.2468617E-04 (-0.6603856E-06) number of electron 49.9999923 magnetization augmentation part 2.0561670 magnetization Broyden mixing: rms(total) = 0.26883E-03 rms(broyden)= 0.26851E-03 rms(prec ) = 0.35002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0107 7.8472 4.7465 2.7053 2.7053 1.9956 1.8715 1.0811 1.0811 1.0161 1.0161 1.1279 1.1279 0.9255 0.9255 0.9992 0.9992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3119.28738389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86281001 PAW double counting = 5792.71591147 -5731.22085280 entropy T*S EENTRO = 0.01472844 eigenvalues EBANDS = -564.27966120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64816011 eV energy without entropy = -90.66288855 energy(sigma->0) = -90.65306959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.3445869E-05 (-0.1349790E-06) number of electron 49.9999923 magnetization augmentation part 2.0561670 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.91113667 -Hartree energ DENC = -3119.30049877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86345620 PAW double counting = 5792.93499360 -5731.44009557 entropy T*S EENTRO = 0.01473444 eigenvalues EBANDS = -564.26704133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64816356 eV energy without entropy = -90.66289800 energy(sigma->0) = -90.65307504 -------------------------------------------------------------------------------------------------------- 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 -79.6250 2 -79.6169 3 -79.7360 4 -79.5484 5 -93.1614 6 -93.0874 7 -93.1400 8 -93.2695 9 -39.6671 10 -39.6175 11 -39.6556 12 -39.6138 13 -39.7927 14 -39.6132 15 -40.6020 16 -39.6261 17 -39.6618 18 -40.7088 E-fermi : -5.6684 XC(G=0): -2.5676 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2825 2.00000 2 -23.7746 2.00000 3 -23.6530 2.00000 4 -23.1303 2.00000 5 -14.2213 2.00000 6 -13.2084 2.00000 7 -12.7989 2.00000 8 -11.0467 2.00000 9 -10.6663 2.00000 10 -9.7427 2.00000 11 -9.5642 2.00000 12 -9.2288 2.00000 13 -9.1814 2.00000 14 -8.8478 2.00000 15 -8.6433 2.00000 16 -8.3724 2.00000 17 -8.1748 2.00000 18 -7.5056 2.00000 19 -7.3753 2.00000 20 -7.1279 2.00000 21 -6.9923 2.00000 22 -6.4593 2.00000 23 -6.1808 2.00175 24 -6.1129 2.00731 25 -5.8260 1.97372 26 0.1348 0.00000 27 0.2378 0.00000 28 0.4447 0.00000 29 0.5855 0.00000 30 0.8198 0.00000 31 1.2436 0.00000 32 1.3781 0.00000 33 1.4522 0.00000 34 1.5637 0.00000 35 1.5887 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2828 2.00000 2 -23.7751 2.00000 3 -23.6535 2.00000 4 -23.1307 2.00000 5 -14.2215 2.00000 6 -13.2087 2.00000 7 -12.7993 2.00000 8 -11.0473 2.00000 9 -10.6661 2.00000 10 -9.7412 2.00000 11 -9.5649 2.00000 12 -9.2325 2.00000 13 -9.1820 2.00000 14 -8.8480 2.00000 15 -8.6430 2.00000 16 -8.3724 2.00000 17 -8.1748 2.00000 18 -7.5064 2.00000 19 -7.3763 2.00000 20 -7.1290 2.00000 21 -6.9929 2.00000 22 -6.4606 2.00000 23 -6.1809 2.00175 24 -6.1129 2.00731 25 -5.8304 1.98515 26 0.1816 0.00000 27 0.3583 0.00000 28 0.4147 0.00000 29 0.7057 0.00000 30 0.7682 0.00000 31 1.0342 0.00000 32 1.3956 0.00000 33 1.4239 0.00000 34 1.5148 0.00000 35 1.6688 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-204.92842 -0.07771 0.03051 -0.42714 Local -1970.14820 -3623.44422 -401.35126 123.71556 142.32231 985.65780 n-local 15.20190 14.19551 14.45011 1.28626 -1.16597 0.06289 augment 7.32607 7.02219 8.10871 -0.13106 0.12961 0.51901 Kinetic 741.08195 734.29015 765.33103 -2.13045 1.69150 15.48943 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.1496506 0.6007126 -3.5451212 -1.9092584 0.9140643 0.5908512 in kB -9.8528307 0.9624481 -5.6799128 -3.0589705 1.4644931 0.9466483 external PRESSURE = -4.8567651 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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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6481635594 eV energy without entropy= -90.6628979991 energy(sigma->0) = -90.65307504 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.970 0.005 4.210 2 1.233 2.991 0.004 4.229 3 1.234 2.983 0.005 4.222 4 1.244 2.941 0.006 4.191 5 0.671 0.948 0.302 1.921 6 0.672 0.955 0.310 1.937 7 0.673 0.960 0.305 1.938 8 0.669 0.930 0.288 1.887 9 0.151 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.151 0.001 0.000 0.151 14 0.153 0.001 0.000 0.154 15 0.156 0.001 0.000 0.157 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.151 0.001 0.000 0.153 -------------------------------------------------- tot 9.15 15.68 1.23 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): 157.993 User time (sec): 157.125 System time (sec): 0.868 Elapsed time (sec): 158.156 Maximum memory used (kb): 885040. Average memory used (kb): N/A Minor page faults: 171668 Major page faults: 0 Voluntary context switches: 2054