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 08:13:18 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 0.474 0.237 0.493- 5 1.64 6 1.64 2 0.579 0.486 0.498- 6 1.63 8 1.64 3 0.281 0.353 0.644- 5 1.64 7 1.64 4 0.329 0.578 0.505- 7 1.66 8 1.75 5 0.327 0.218 0.563- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.607 0.329 0.465- 12 1.49 11 1.50 2 1.63 1 1.64 7 0.282 0.517 0.652- 14 1.47 13 1.49 3 1.64 4 1.66 8 0.490 0.616 0.451- 16 1.48 17 1.52 2 1.64 4 1.75 9 0.337 0.110 0.665- 5 1.48 10 0.228 0.184 0.457- 5 1.49 11 0.647 0.318 0.321- 6 1.50 12 0.715 0.283 0.557- 6 1.49 13 0.147 0.549 0.704- 7 1.49 14 0.383 0.572 0.743- 7 1.47 15 0.390 0.805 0.521- 16 0.475 0.632 0.305- 8 1.48 17 0.594 0.719 0.488- 8 1.52 18 0.326 0.766 0.498- 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) 0.473710520 0.237176230 0.493114340 0.578668330 0.486390670 0.498090130 0.280867460 0.352669550 0.643963820 0.328668850 0.577505520 0.504969450 0.326947540 0.217633160 0.563495380 0.606815840 0.328783780 0.465379030 0.282369320 0.516747780 0.652031860 0.490221360 0.615894000 0.450774560 0.337149360 0.109925480 0.665165830 0.228455530 0.184269700 0.456601920 0.647015890 0.317925860 0.321381750 0.714698190 0.283311490 0.557067790 0.147006780 0.549194360 0.703959360 0.383213270 0.572210120 0.742968170 0.389515650 0.805431240 0.520814860 0.474815430 0.631833520 0.304648290 0.594403890 0.719490010 0.488474350 0.325542780 0.766125540 0.498157340 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) 0.47371052 0.23717623 0.49311434 0.57866833 0.48639067 0.49809013 0.28086746 0.35266955 0.64396382 0.32866885 0.57750552 0.50496945 0.32694754 0.21763316 0.56349538 0.60681584 0.32878378 0.46537903 0.28236932 0.51674778 0.65203186 0.49022136 0.61589400 0.45077456 0.33714936 0.10992548 0.66516583 0.22845553 0.18426970 0.45660192 0.64701589 0.31792586 0.32138175 0.71469819 0.28331149 0.55706779 0.14700678 0.54919436 0.70395936 0.38321327 0.57221012 0.74296817 0.38951565 0.80543124 0.52081486 0.47481543 0.63183352 0.30464829 0.59440389 0.71949001 0.48847435 0.32554278 0.76612554 0.49815734 position of ions in cartesian coordinates (Angst): 4.73710520 2.37176230 4.93114340 5.78668330 4.86390670 4.98090130 2.80867460 3.52669550 6.43963820 3.28668850 5.77505520 5.04969450 3.26947540 2.17633160 5.63495380 6.06815840 3.28783780 4.65379030 2.82369320 5.16747780 6.52031860 4.90221360 6.15894000 4.50774560 3.37149360 1.09925480 6.65165830 2.28455530 1.84269700 4.56601920 6.47015890 3.17925860 3.21381750 7.14698190 2.83311490 5.57067790 1.47006780 5.49194360 7.03959360 3.83213270 5.72210120 7.42968170 3.89515650 8.05431240 5.20814860 4.74815430 6.31833520 3.04648290 5.94403890 7.19490010 4.88474350 3.25542780 7.66125540 4.98157340 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4063 (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) : 0.3737507E+03 (-0.1431799E+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 = 1161.33244053 -Hartree energ DENC = -2953.49161114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49610593 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00704795 eigenvalues EBANDS = -267.30400681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.75069855 eV energy without entropy = 373.75774651 energy(sigma->0) = 373.75304787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3687154E+03 (-0.3562989E+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 = 1161.33244053 -Hartree energ DENC = -2953.49161114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49610593 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00377451 eigenvalues EBANDS = -636.03024471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.03528311 eV energy without entropy = 5.03150861 energy(sigma->0) = 5.03402494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1001718E+03 (-0.9978699E+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 = 1161.33244053 -Hartree energ DENC = -2953.49161114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49610593 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01784315 eigenvalues EBANDS = -736.21606557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.13646911 eV energy without entropy = -95.15431225 energy(sigma->0) = -95.14241682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4783766E+01 (-0.4768697E+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 = 1161.33244053 -Hartree energ DENC = -2953.49161114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49610593 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02617605 eigenvalues EBANDS = -741.00816480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.92023543 eV energy without entropy = -99.94641149 energy(sigma->0) = -99.92896078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9947587E-01 (-0.9942621E-01) number of electron 49.9999923 magnetization augmentation part 2.6841005 magnetization Broyden mixing: rms(total) = 0.22468E+01 rms(broyden)= 0.22458E+01 rms(prec ) = 0.27494E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -2953.49161114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49610593 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02582664 eigenvalues EBANDS = -741.10729125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.01971130 eV energy without entropy = -100.04553794 energy(sigma->0) = -100.02832018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8544542E+01 (-0.3016409E+01) number of electron 49.9999932 magnetization augmentation part 2.1159321 magnetization Broyden mixing: rms(total) = 0.11759E+01 rms(broyden)= 0.11755E+01 rms(prec ) = 0.13071E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1864 1.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3054.69580508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.18121580 PAW double counting = 3125.50324454 -3063.85223583 entropy T*S EENTRO = 0.01595334 eigenvalues EBANDS = -636.59513330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.47516881 eV energy without entropy = -91.49112215 energy(sigma->0) = -91.48048659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8250686E+00 (-0.1727702E+00) number of electron 49.9999933 magnetization augmentation part 2.0265708 magnetization Broyden mixing: rms(total) = 0.48041E+00 rms(broyden)= 0.48034E+00 rms(prec ) = 0.58557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 1.1199 1.4140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3081.05668570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.26824310 PAW double counting = 4795.60777742 -4734.06840703 entropy T*S EENTRO = 0.01373047 eigenvalues EBANDS = -611.38235026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65010026 eV energy without entropy = -90.66383073 energy(sigma->0) = -90.65467708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3742005E+00 (-0.5602688E-01) number of electron 49.9999933 magnetization augmentation part 2.0496329 magnetization Broyden mixing: rms(total) = 0.16717E+00 rms(broyden)= 0.16715E+00 rms(prec ) = 0.22847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 2.1804 1.1061 1.1061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3096.53506622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49410948 PAW double counting = 5519.87951185 -5458.33440085 entropy T*S EENTRO = 0.01270985 eigenvalues EBANDS = -596.76035563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27589979 eV energy without entropy = -90.28860964 energy(sigma->0) = -90.28013641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8941825E-01 (-0.1282016E-01) number of electron 49.9999933 magnetization augmentation part 2.0500112 magnetization Broyden mixing: rms(total) = 0.43182E-01 rms(broyden)= 0.43162E-01 rms(prec ) = 0.87357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 2.3761 1.0840 1.0840 1.5041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3113.00541578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50058230 PAW double counting = 5815.92534822 -5754.43635182 entropy T*S EENTRO = 0.01268959 eigenvalues EBANDS = -581.15092579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18648154 eV energy without entropy = -90.19917114 energy(sigma->0) = -90.19071141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9777166E-02 (-0.3459696E-02) number of electron 49.9999934 magnetization augmentation part 2.0417543 magnetization Broyden mixing: rms(total) = 0.28627E-01 rms(broyden)= 0.28618E-01 rms(prec ) = 0.55168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6558 2.5052 2.5052 0.9634 1.1526 1.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3121.55549658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83649330 PAW double counting = 5834.65210355 -5773.17360483 entropy T*S EENTRO = 0.01276486 eigenvalues EBANDS = -572.91655640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17670438 eV energy without entropy = -90.18946923 energy(sigma->0) = -90.18095933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4018644E-02 (-0.1052805E-02) number of electron 49.9999933 magnetization augmentation part 2.0481008 magnetization Broyden mixing: rms(total) = 0.16509E-01 rms(broyden)= 0.16501E-01 rms(prec ) = 0.32252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5588 2.6764 2.0132 1.3181 1.0126 1.1662 1.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3124.54878449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81406258 PAW double counting = 5753.69179053 -5692.17132060 entropy T*S EENTRO = 0.01270873 eigenvalues EBANDS = -569.94677150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18072302 eV energy without entropy = -90.19343175 energy(sigma->0) = -90.18495926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1773657E-02 (-0.3366214E-03) number of electron 49.9999933 magnetization augmentation part 2.0445325 magnetization Broyden mixing: rms(total) = 0.88672E-02 rms(broyden)= 0.88631E-02 rms(prec ) = 0.21426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6629 3.1501 2.5090 1.7408 1.1010 1.1010 0.9623 1.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3127.05288835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91805557 PAW double counting = 5781.97930340 -5720.46584063 entropy T*S EENTRO = 0.01275907 eigenvalues EBANDS = -567.54147746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18249668 eV energy without entropy = -90.19525575 energy(sigma->0) = -90.18674970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4278792E-02 (-0.2314095E-03) number of electron 49.9999933 magnetization augmentation part 2.0463355 magnetization Broyden mixing: rms(total) = 0.81334E-02 rms(broyden)= 0.81306E-02 rms(prec ) = 0.13403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6669 3.4268 2.3485 2.3485 0.9354 1.1239 1.1239 1.0140 1.0140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3128.70014013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90570532 PAW double counting = 5761.63409626 -5700.10420646 entropy T*S EENTRO = 0.01277255 eigenvalues EBANDS = -565.90259474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18677547 eV energy without entropy = -90.19954802 energy(sigma->0) = -90.19103298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.2311431E-02 (-0.5821913E-04) number of electron 49.9999933 magnetization augmentation part 2.0454364 magnetization Broyden mixing: rms(total) = 0.32463E-02 rms(broyden)= 0.32443E-02 rms(prec ) = 0.72320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8210 5.0017 2.6563 2.1769 0.9261 1.1736 1.1254 1.1254 1.1018 1.1018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3129.52741169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92765996 PAW double counting = 5770.12849172 -5708.60203314 entropy T*S EENTRO = 0.01273539 eigenvalues EBANDS = -565.09612087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18908690 eV energy without entropy = -90.20182229 energy(sigma->0) = -90.19333203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2923898E-02 (-0.5298314E-04) number of electron 49.9999933 magnetization augmentation part 2.0446851 magnetization Broyden mixing: rms(total) = 0.36075E-02 rms(broyden)= 0.36057E-02 rms(prec ) = 0.54582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8891 5.8784 2.7193 2.3723 1.7585 1.0583 1.0583 0.9299 0.9299 1.0929 1.0929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3130.03375033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93121759 PAW double counting = 5773.63702461 -5712.11242259 entropy T*S EENTRO = 0.01273278 eigenvalues EBANDS = -564.59440459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19201080 eV energy without entropy = -90.20474358 energy(sigma->0) = -90.19625506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.1670830E-02 (-0.2571645E-04) number of electron 49.9999933 magnetization augmentation part 2.0447455 magnetization Broyden mixing: rms(total) = 0.18738E-02 rms(broyden)= 0.18728E-02 rms(prec ) = 0.28749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9849 6.6576 3.1127 2.6221 1.8735 1.0783 1.0783 1.3063 1.1294 1.1294 0.9623 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3130.13347014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92894920 PAW double counting = 5775.15607565 -5713.63214176 entropy T*S EENTRO = 0.01275192 eigenvalues EBANDS = -564.49343823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19368163 eV energy without entropy = -90.20643355 energy(sigma->0) = -90.19793227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.7941457E-03 (-0.1309849E-04) number of electron 49.9999933 magnetization augmentation part 2.0452024 magnetization Broyden mixing: rms(total) = 0.15877E-02 rms(broyden)= 0.15870E-02 rms(prec ) = 0.20734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9865 7.1042 3.5002 2.5616 2.0751 1.5040 1.0361 1.0361 1.1156 1.1156 0.9185 0.9357 0.9357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3130.03359452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92174682 PAW double counting = 5773.20522325 -5711.68054761 entropy T*S EENTRO = 0.01274536 eigenvalues EBANDS = -564.58764080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19447577 eV energy without entropy = -90.20722113 energy(sigma->0) = -90.19872423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) :-0.2313512E-03 (-0.2722972E-05) number of electron 49.9999933 magnetization augmentation part 2.0453298 magnetization Broyden mixing: rms(total) = 0.91008E-03 rms(broyden)= 0.90980E-03 rms(prec ) = 0.11828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0380 7.4527 3.8883 2.5103 2.5103 1.6244 1.0905 1.0905 1.1560 1.1560 1.0893 1.0893 0.9182 0.9182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3129.98931202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91920006 PAW double counting = 5772.09283798 -5710.56789965 entropy T*S EENTRO = 0.01274083 eigenvalues EBANDS = -564.62986605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19470712 eV energy without entropy = -90.20744795 energy(sigma->0) = -90.19895407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 510 total energy-change (2. order) :-0.1517860E-03 (-0.3129883E-05) number of electron 49.9999933 magnetization augmentation part 2.0451025 magnetization Broyden mixing: rms(total) = 0.40667E-03 rms(broyden)= 0.40598E-03 rms(prec ) = 0.54734E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0328 7.6421 4.3090 2.5595 2.5595 1.7468 1.0936 1.0936 1.1536 1.1536 1.2689 0.9204 0.9761 0.9916 0.9916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3129.99409847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91996159 PAW double counting = 5772.47735115 -5710.95261584 entropy T*S EENTRO = 0.01273957 eigenvalues EBANDS = -564.62578865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19485891 eV energy without entropy = -90.20759848 energy(sigma->0) = -90.19910543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3042711E-04 (-0.3205185E-06) number of electron 49.9999933 magnetization augmentation part 2.0450883 magnetization Broyden mixing: rms(total) = 0.29475E-03 rms(broyden)= 0.29471E-03 rms(prec ) = 0.38577E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0499 7.8312 4.5885 2.7084 2.7084 1.8255 1.4456 1.1284 1.1284 1.1779 1.1779 1.1262 1.1262 0.9611 0.9073 0.9073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3129.99012836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91994443 PAW double counting = 5772.64315502 -5711.11826529 entropy T*S EENTRO = 0.01274046 eigenvalues EBANDS = -564.62992733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19488934 eV energy without entropy = -90.20762979 energy(sigma->0) = -90.19913616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.2081989E-04 (-0.3743769E-06) number of electron 49.9999933 magnetization augmentation part 2.0450997 magnetization Broyden mixing: rms(total) = 0.92889E-04 rms(broyden)= 0.92474E-04 rms(prec ) = 0.13046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0533 7.9475 4.8503 3.0154 2.6395 1.8653 1.8653 1.1364 1.1364 1.2228 1.2228 1.1293 1.1293 0.9372 0.9372 0.9304 0.8877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3129.98903211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91999519 PAW double counting = 5772.45306415 -5710.92807697 entropy T*S EENTRO = 0.01274113 eigenvalues EBANDS = -564.63119328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19491016 eV energy without entropy = -90.20765128 energy(sigma->0) = -90.19915720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.5793652E-05 (-0.9495551E-07) number of electron 49.9999933 magnetization augmentation part 2.0450997 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.33244053 -Hartree energ DENC = -3129.99274624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92016515 PAW double counting = 5772.41411570 -5710.88914821 entropy T*S EENTRO = 0.01274047 eigenvalues EBANDS = -564.62763455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19491595 eV energy without entropy = -90.20765642 energy(sigma->0) = -90.19916277 -------------------------------------------------------------------------------------------------------- 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 -79.6761 2 -79.6974 3 -79.6519 4 -79.5222 5 -93.0841 6 -93.0770 7 -93.0974 8 -93.4442 9 -39.5809 10 -39.6253 11 -39.5959 12 -39.5920 13 -39.7949 14 -39.6962 15 -40.6528 16 -39.8161 17 -39.7155 18 -40.9419 E-fermi : -5.6538 XC(G=0): -2.5608 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2918 2.00000 2 -23.7900 2.00000 3 -23.6503 2.00000 4 -23.1204 2.00000 5 -14.1939 2.00000 6 -13.1223 2.00000 7 -12.8890 2.00000 8 -11.1440 2.00000 9 -10.6681 2.00000 10 -9.9206 2.00000 11 -9.6602 2.00000 12 -9.2840 2.00000 13 -9.1847 2.00000 14 -8.8293 2.00000 15 -8.6305 2.00000 16 -8.3657 2.00000 17 -8.0769 2.00000 18 -7.5637 2.00000 19 -7.3681 2.00000 20 -7.1052 2.00000 21 -6.9025 2.00000 22 -6.3641 2.00001 23 -6.1964 2.00085 24 -6.1632 2.00187 25 -5.8130 1.97796 26 -0.0821 0.00000 27 0.2328 0.00000 28 0.4319 0.00000 29 0.5465 0.00000 30 0.6993 0.00000 31 1.1107 0.00000 32 1.3765 0.00000 33 1.4779 0.00000 34 1.6004 0.00000 35 1.6537 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2924 2.00000 2 -23.7903 2.00000 3 -23.6508 2.00000 4 -23.1209 2.00000 5 -14.1941 2.00000 6 -13.1225 2.00000 7 -12.8894 2.00000 8 -11.1443 2.00000 9 -10.6682 2.00000 10 -9.9199 2.00000 11 -9.6606 2.00000 12 -9.2838 2.00000 13 -9.1890 2.00000 14 -8.8297 2.00000 15 -8.6309 2.00000 16 -8.3652 2.00000 17 -8.0766 2.00000 18 -7.5645 2.00000 19 -7.3689 2.00000 20 -7.1068 2.00000 21 -6.9026 2.00000 22 -6.3647 2.00001 23 -6.1974 2.00083 24 -6.1631 2.00187 25 -5.8173 1.98872 26 -0.0560 0.00000 27 0.2702 0.00000 28 0.4611 0.00000 29 0.6680 0.00000 30 0.7203 0.00000 31 1.0268 0.00000 32 1.2616 0.00000 33 1.3911 0.00000 34 1.5610 0.00000 35 1.7160 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-205.03580 -0.01216 0.03129 -0.43940 Local -2187.51368 -3550.32877 -279.67266 48.03853 145.23506 909.46550 n-local 15.68036 14.13440 15.52414 1.89736 -1.20649 0.23414 augment 7.15143 6.96861 7.96207 -0.27873 0.09737 0.45696 Kinetic 740.34553 735.97673 765.77133 -5.21582 0.79746 15.45963 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2673165 1.8559131 -2.7482563 -2.7328315 0.4093957 1.4344531 in kB -10.0413523 2.9735020 -4.4031939 -4.3784806 0.6559245 2.2982483 external PRESSURE = -3.8236814 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 = -90.1949159509 eV energy without entropy= -90.2076564163 energy(sigma->0) = -90.19916277 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.981 0.005 4.220 2 1.240 2.977 0.006 4.223 3 1.235 2.978 0.005 4.218 4 1.247 2.926 0.006 4.179 5 0.672 0.957 0.311 1.940 6 0.673 0.961 0.312 1.945 7 0.674 0.964 0.303 1.942 8 0.671 0.915 0.271 1.857 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.156 0.001 0.000 0.156 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.154 17 0.148 0.001 0.000 0.148 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.17 15.67 1.22 26.05 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.535 User time (sec): 157.683 System time (sec): 0.852 Elapsed time (sec): 158.795 Maximum memory used (kb): 892224. Average memory used (kb): N/A Minor page faults: 172937 Major page faults: 0 Voluntary context switches: 3542