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 06:20:24 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 0.229 0.487- 5 1.64 6 1.65 2 0.575 0.478 0.479- 6 1.63 8 1.63 3 0.295 0.351 0.652- 5 1.64 7 1.65 4 0.330 0.575 0.503- 7 1.65 8 1.74 5 0.331 0.216 0.566- 10 1.49 9 1.50 1 1.64 3 1.64 6 0.609 0.320 0.461- 12 1.49 11 1.49 2 1.63 1 1.65 7 0.285 0.516 0.651- 14 1.47 13 1.49 4 1.65 3 1.65 8 0.490 0.613 0.447- 16 1.48 17 1.52 2 1.63 4 1.74 9 0.333 0.102 0.664- 5 1.50 10 0.225 0.195 0.463- 5 1.49 11 0.650 0.299 0.319- 6 1.49 12 0.714 0.293 0.563- 6 1.49 13 0.146 0.547 0.694- 7 1.49 14 0.384 0.576 0.741- 7 1.47 15 0.389 0.811 0.530- 16 0.468 0.652 0.306- 8 1.48 17 0.589 0.717 0.498- 8 1.52 18 0.321 0.783 0.506- 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) 0.474503620 0.228809360 0.486831320 0.575401150 0.477782870 0.478826290 0.295363380 0.351108650 0.652403000 0.329936500 0.574835590 0.503061570 0.331178160 0.215832960 0.566028950 0.609281520 0.319700550 0.460934600 0.284755720 0.516135150 0.650828280 0.490177030 0.612987630 0.447186580 0.333230620 0.102300360 0.664427560 0.224903720 0.194843770 0.463157860 0.650235170 0.299380490 0.318695370 0.713886350 0.292913290 0.563417640 0.145883570 0.547149650 0.694051570 0.384338200 0.575906940 0.741359330 0.388508120 0.811229070 0.529617970 0.468392870 0.651577580 0.306042340 0.589125690 0.717007340 0.497978520 0.320984540 0.783016670 0.506209390 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) 0.47450362 0.22880936 0.48683132 0.57540115 0.47778287 0.47882629 0.29536338 0.35110865 0.65240300 0.32993650 0.57483559 0.50306157 0.33117816 0.21583296 0.56602895 0.60928152 0.31970055 0.46093460 0.28475572 0.51613515 0.65082828 0.49017703 0.61298763 0.44718658 0.33323062 0.10230036 0.66442756 0.22490372 0.19484377 0.46315786 0.65023517 0.29938049 0.31869537 0.71388635 0.29291329 0.56341764 0.14588357 0.54714965 0.69405157 0.38433820 0.57590694 0.74135933 0.38850812 0.81122907 0.52961797 0.46839287 0.65157758 0.30604234 0.58912569 0.71700734 0.49797852 0.32098454 0.78301667 0.50620939 position of ions in cartesian coordinates (Angst): 4.74503620 2.28809360 4.86831320 5.75401150 4.77782870 4.78826290 2.95363380 3.51108650 6.52403000 3.29936500 5.74835590 5.03061570 3.31178160 2.15832960 5.66028950 6.09281520 3.19700550 4.60934600 2.84755720 5.16135150 6.50828280 4.90177030 6.12987630 4.47186580 3.33230620 1.02300360 6.64427560 2.24903720 1.94843770 4.63157860 6.50235170 2.99380490 3.18695370 7.13886350 2.92913290 5.63417640 1.45883570 5.47149650 6.94051570 3.84338200 5.75906940 7.41359330 3.88508120 8.11229070 5.29617970 4.68392870 6.51577580 3.06042340 5.89125690 7.17007340 4.97978520 3.20984540 7.83016670 5.06209390 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1344 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 : 632 total energy-change (2. order) : 0.3726744E+03 (-0.1430746E+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 = 1142.86374364 -Hartree energ DENC = -2936.24706107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.32599348 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00911930 eigenvalues EBANDS = -266.98400762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.67436711 eV energy without entropy = 372.68348641 energy(sigma->0) = 372.67740688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3686198E+03 (-0.3561725E+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 = 1142.86374364 -Hartree energ DENC = -2936.24706107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.32599348 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00177358 eigenvalues EBANDS = -635.61469921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.05456841 eV energy without entropy = 4.05279483 energy(sigma->0) = 4.05397722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9949178E+02 (-0.9913289E+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 = 1142.86374364 -Hartree energ DENC = -2936.24706107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.32599348 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01861907 eigenvalues EBANDS = -735.12332287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.43720976 eV energy without entropy = -95.45582883 energy(sigma->0) = -95.44341612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4799669E+01 (-0.4784890E+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 = 1142.86374364 -Hartree energ DENC = -2936.24706107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.32599348 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02523860 eigenvalues EBANDS = -739.92961155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23687891 eV energy without entropy = -100.26211751 energy(sigma->0) = -100.24529178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9990951E-01 (-0.9986744E-01) number of electron 49.9999915 magnetization augmentation part 2.6874077 magnetization Broyden mixing: rms(total) = 0.22433E+01 rms(broyden)= 0.22424E+01 rms(prec ) = 0.27468E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -2936.24706107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.32599348 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02496274 eigenvalues EBANDS = -740.02924520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33678842 eV energy without entropy = -100.36175116 energy(sigma->0) = -100.34510933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8548940E+01 (-0.3047412E+01) number of electron 49.9999927 magnetization augmentation part 2.1188043 magnetization Broyden mixing: rms(total) = 0.11741E+01 rms(broyden)= 0.11738E+01 rms(prec ) = 0.13053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1826 1.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3037.58028925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02732983 PAW double counting = 3118.07576546 -3056.42735474 entropy T*S EENTRO = 0.01702076 eigenvalues EBANDS = -635.39921507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78784818 eV energy without entropy = -91.80486893 energy(sigma->0) = -91.79352176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8142848E+00 (-0.1756959E+00) number of electron 49.9999929 magnetization augmentation part 2.0292284 magnetization Broyden mixing: rms(total) = 0.48058E+00 rms(broyden)= 0.48051E+00 rms(prec ) = 0.58596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 1.1238 1.4046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3063.86336396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11002630 PAW double counting = 4774.16781833 -4712.62962358 entropy T*S EENTRO = 0.01535246 eigenvalues EBANDS = -610.27266777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.97356338 eV energy without entropy = -90.98891584 energy(sigma->0) = -90.97868086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3748161E+00 (-0.5536180E-01) number of electron 49.9999928 magnetization augmentation part 2.0520363 magnetization Broyden mixing: rms(total) = 0.16768E+00 rms(broyden)= 0.16766E+00 rms(prec ) = 0.22931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 2.1849 1.1054 1.1054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3079.17489353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33238433 PAW double counting = 5488.38610784 -5426.84193174 entropy T*S EENTRO = 0.01414557 eigenvalues EBANDS = -595.81345454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59874724 eV energy without entropy = -90.61289281 energy(sigma->0) = -90.60346243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9068517E-01 (-0.1299406E-01) number of electron 49.9999929 magnetization augmentation part 2.0522656 magnetization Broyden mixing: rms(total) = 0.42857E-01 rms(broyden)= 0.42836E-01 rms(prec ) = 0.87525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5245 2.3854 1.0837 1.0837 1.5452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3095.69342492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34939171 PAW double counting = 5785.54562632 -5724.05754949 entropy T*S EENTRO = 0.01393641 eigenvalues EBANDS = -580.16493693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50806207 eV energy without entropy = -90.52199848 energy(sigma->0) = -90.51270754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1030414E-01 (-0.3620710E-02) number of electron 49.9999929 magnetization augmentation part 2.0438998 magnetization Broyden mixing: rms(total) = 0.28447E-01 rms(broyden)= 0.28438E-01 rms(prec ) = 0.54620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6523 2.5041 2.5041 0.9588 1.1473 1.1473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3104.61175907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69641793 PAW double counting = 5801.02261180 -5739.54465423 entropy T*S EENTRO = 0.01410063 eigenvalues EBANDS = -571.57336983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49775793 eV energy without entropy = -90.51185857 energy(sigma->0) = -90.50245814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4078288E-02 (-0.9593665E-03) number of electron 49.9999929 magnetization augmentation part 2.0497500 magnetization Broyden mixing: rms(total) = 0.15102E-01 rms(broyden)= 0.15094E-01 rms(prec ) = 0.31136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5934 2.7157 1.8384 1.6864 0.9867 1.1667 1.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3107.37677923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66433964 PAW double counting = 5721.21861508 -5659.69873067 entropy T*S EENTRO = 0.01414814 eigenvalues EBANDS = -568.82232401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50183622 eV energy without entropy = -90.51598436 energy(sigma->0) = -90.50655227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2565290E-02 (-0.2898853E-03) number of electron 49.9999929 magnetization augmentation part 2.0472236 magnetization Broyden mixing: rms(total) = 0.82976E-02 rms(broyden)= 0.82948E-02 rms(prec ) = 0.19790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7133 3.3675 2.4766 1.9806 1.1134 1.1134 0.9706 0.9706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3110.15110931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77032587 PAW double counting = 5747.24342814 -5685.72716620 entropy T*S EENTRO = 0.01406939 eigenvalues EBANDS = -566.15284423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50440151 eV energy without entropy = -90.51847090 energy(sigma->0) = -90.50909131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3872055E-02 (-0.1593462E-03) number of electron 49.9999929 magnetization augmentation part 2.0484757 magnetization Broyden mixing: rms(total) = 0.69193E-02 rms(broyden)= 0.69178E-02 rms(prec ) = 0.11909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7364 3.6039 2.3999 2.3999 0.9400 1.1223 1.1223 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3111.67335026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75852559 PAW double counting = 5730.05327108 -5668.52440975 entropy T*S EENTRO = 0.01403693 eigenvalues EBANDS = -564.63524199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50827357 eV energy without entropy = -90.52231050 energy(sigma->0) = -90.51295254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.3597409E-02 (-0.1120468E-03) number of electron 49.9999929 magnetization augmentation part 2.0475621 magnetization Broyden mixing: rms(total) = 0.41708E-02 rms(broyden)= 0.41671E-02 rms(prec ) = 0.70733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8639 5.2766 2.6798 2.2033 1.4079 0.9241 1.1001 1.1001 1.0414 1.0414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3112.57460430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77689056 PAW double counting = 5739.86547383 -5678.34104308 entropy T*S EENTRO = 0.01407909 eigenvalues EBANDS = -563.75156190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51187098 eV energy without entropy = -90.52595006 energy(sigma->0) = -90.51656401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1665260E-02 (-0.2943503E-04) number of electron 49.9999929 magnetization augmentation part 2.0469118 magnetization Broyden mixing: rms(total) = 0.37234E-02 rms(broyden)= 0.37225E-02 rms(prec ) = 0.54154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9076 5.8851 2.7162 2.3882 1.8070 0.9692 0.9692 1.1019 1.1019 1.0688 1.0688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3112.83638607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77881116 PAW double counting = 5742.70749030 -5681.18421832 entropy T*S EENTRO = 0.01405508 eigenvalues EBANDS = -563.49218322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51353624 eV energy without entropy = -90.52759131 energy(sigma->0) = -90.51822126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1582482E-02 (-0.3828785E-04) number of electron 49.9999929 magnetization augmentation part 2.0472599 magnetization Broyden mixing: rms(total) = 0.17845E-02 rms(broyden)= 0.17818E-02 rms(prec ) = 0.27572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0086 6.8377 3.2141 2.5788 1.9938 1.2279 1.1353 1.1353 0.9034 0.9609 1.0536 1.0536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3112.86448916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77338439 PAW double counting = 5740.96974005 -5679.44574967 entropy T*S EENTRO = 0.01402347 eigenvalues EBANDS = -563.46092264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51511872 eV energy without entropy = -90.52914218 energy(sigma->0) = -90.51979321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.6783992E-03 (-0.9260961E-05) number of electron 49.9999929 magnetization augmentation part 2.0476411 magnetization Broyden mixing: rms(total) = 0.14421E-02 rms(broyden)= 0.14416E-02 rms(prec ) = 0.18648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0125 7.1362 3.4940 2.5640 2.1465 1.5784 1.1254 1.1254 0.9245 1.0042 1.0042 1.0237 1.0237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3112.77313612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76762663 PAW double counting = 5739.67749766 -5678.15291556 entropy T*S EENTRO = 0.01402617 eigenvalues EBANDS = -563.54779073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51579712 eV energy without entropy = -90.52982329 energy(sigma->0) = -90.52047251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2506632E-03 (-0.2612005E-05) number of electron 49.9999929 magnetization augmentation part 2.0476360 magnetization Broyden mixing: rms(total) = 0.76009E-03 rms(broyden)= 0.75993E-03 rms(prec ) = 0.99564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0973 7.4755 4.2821 2.6225 2.5173 1.8384 1.0636 1.0636 1.1546 1.1546 1.1103 1.1103 0.9364 0.9364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3112.74061117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76600962 PAW double counting = 5739.43437138 -5677.90961470 entropy T*S EENTRO = 0.01402802 eigenvalues EBANDS = -563.57912577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51604778 eV energy without entropy = -90.53007580 energy(sigma->0) = -90.52072379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.1272348E-03 (-0.2459998E-05) number of electron 49.9999929 magnetization augmentation part 2.0474630 magnetization Broyden mixing: rms(total) = 0.35190E-03 rms(broyden)= 0.35117E-03 rms(prec ) = 0.48308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0584 7.6145 4.3775 2.6091 2.3962 1.8557 1.6209 1.0773 1.0773 1.1386 1.1386 1.0350 1.0350 0.9207 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3112.74069726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76644662 PAW double counting = 5740.07723381 -5678.55275470 entropy T*S EENTRO = 0.01403277 eigenvalues EBANDS = -563.57933108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51617501 eV energy without entropy = -90.53020778 energy(sigma->0) = -90.52085260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2617121E-04 (-0.3220926E-06) number of electron 49.9999929 magnetization augmentation part 2.0474631 magnetization Broyden mixing: rms(total) = 0.19353E-03 rms(broyden)= 0.19347E-03 rms(prec ) = 0.25961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0984 7.8884 4.7393 2.7714 2.7714 2.0766 1.8087 1.0876 1.0876 1.1421 1.1421 1.0897 1.0897 0.9355 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3112.74399014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76664078 PAW double counting = 5740.10463022 -5678.58016353 entropy T*S EENTRO = 0.01402890 eigenvalues EBANDS = -563.57624226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51620119 eV energy without entropy = -90.53023009 energy(sigma->0) = -90.52087749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.1690241E-04 (-0.3412531E-06) number of electron 49.9999929 magnetization augmentation part 2.0474811 magnetization Broyden mixing: rms(total) = 0.91732E-04 rms(broyden)= 0.91432E-04 rms(prec ) = 0.12050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0386 7.9334 4.7919 2.8674 2.6556 1.9543 1.8096 1.1713 1.1713 1.0776 1.0776 1.1300 1.1300 0.9081 0.9160 1.0118 1.0118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3112.74300973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76663770 PAW double counting = 5739.95415942 -5678.42968129 entropy T*S EENTRO = 0.01402765 eigenvalues EBANDS = -563.57724666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51621809 eV energy without entropy = -90.53024574 energy(sigma->0) = -90.52089397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1177731E-05 (-0.4094840E-07) number of electron 49.9999929 magnetization augmentation part 2.0474811 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.86374364 -Hartree energ DENC = -3112.74507002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76675496 PAW double counting = 5739.99879029 -5678.47434389 entropy T*S EENTRO = 0.01402916 eigenvalues EBANDS = -563.57527460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51621927 eV energy without entropy = -90.53024842 energy(sigma->0) = -90.52089565 -------------------------------------------------------------------------------------------------------- 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 -79.7056 2 -79.7532 3 -79.5842 4 -79.4467 5 -93.0970 6 -93.1513 7 -93.0730 8 -93.3906 9 -39.5580 10 -39.5132 11 -39.6768 12 -39.7365 13 -39.8327 14 -39.6333 15 -40.6085 16 -39.7959 17 -39.6710 18 -40.7149 E-fermi : -5.6679 XC(G=0): -2.5680 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2814 2.00000 2 -23.7552 2.00000 3 -23.6145 2.00000 4 -23.0683 2.00000 5 -14.2046 2.00000 6 -13.1494 2.00000 7 -12.7815 2.00000 8 -11.0117 2.00000 9 -10.6070 2.00000 10 -9.7556 2.00000 11 -9.5543 2.00000 12 -9.2768 2.00000 13 -9.1526 2.00000 14 -8.8235 2.00000 15 -8.6839 2.00000 16 -8.3513 2.00000 17 -8.1635 2.00000 18 -7.4734 2.00000 19 -7.3625 2.00000 20 -7.1471 2.00000 21 -6.9688 2.00000 22 -6.4467 2.00000 23 -6.1816 2.00170 24 -6.1319 2.00497 25 -5.8250 1.97251 26 0.0472 0.00000 27 0.2091 0.00000 28 0.4523 0.00000 29 0.5575 0.00000 30 0.7391 0.00000 31 1.1986 0.00000 32 1.3606 0.00000 33 1.4685 0.00000 34 1.5407 0.00000 35 1.6070 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2818 2.00000 2 -23.7556 2.00000 3 -23.6150 2.00000 4 -23.0688 2.00000 5 -14.2047 2.00000 6 -13.1496 2.00000 7 -12.7819 2.00000 8 -11.0123 2.00000 9 -10.6068 2.00000 10 -9.7545 2.00000 11 -9.5548 2.00000 12 -9.2796 2.00000 13 -9.1538 2.00000 14 -8.8236 2.00000 15 -8.6841 2.00000 16 -8.3516 2.00000 17 -8.1627 2.00000 18 -7.4743 2.00000 19 -7.3634 2.00000 20 -7.1487 2.00000 21 -6.9694 2.00000 22 -6.4477 2.00000 23 -6.1824 2.00166 24 -6.1313 2.00504 25 -5.8295 1.98432 26 0.0647 0.00000 27 0.3170 0.00000 28 0.4197 0.00000 29 0.6978 0.00000 30 0.7461 0.00000 31 1.0103 0.00000 32 1.3409 0.00000 33 1.4052 0.00000 34 1.5163 0.00000 35 1.6685 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-204.85181 -0.03734 0.03419 -0.44252 Local -2040.61133 -3578.74544 -362.01836 94.36271 150.10783 951.73441 n-local 15.32666 14.05459 15.00562 1.41542 -1.60527 0.46416 augment 7.23498 6.97858 8.00600 -0.17082 0.17362 0.48311 Kinetic 739.89259 734.56347 765.10329 -3.37013 2.37404 15.49258 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.6830784 -0.0481214 -2.9463468 -2.6603924 0.9955279 1.1172456 in kB -10.7074767 -0.0770990 -4.7205700 -4.2624204 1.5950122 1.7900256 external PRESSURE = -5.1683819 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 = -90.5162192658 eV energy without entropy= -90.5302484226 energy(sigma->0) = -90.52089565 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.974 0.005 4.214 2 1.236 2.991 0.005 4.231 3 1.236 2.970 0.005 4.210 4 1.245 2.927 0.006 4.178 5 0.670 0.949 0.305 1.924 6 0.673 0.959 0.312 1.944 7 0.674 0.959 0.300 1.933 8 0.670 0.918 0.275 1.863 9 0.150 0.001 0.000 0.151 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 0.152 13 0.151 0.001 0.000 0.152 14 0.155 0.001 0.000 0.156 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.147 0.001 0.000 0.148 18 0.152 0.001 0.000 0.154 -------------------------------------------------- tot 9.16 15.65 1.21 26.03 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 158.740 User time (sec): 157.992 System time (sec): 0.748 Elapsed time (sec): 158.917 Maximum memory used (kb): 889784. Average memory used (kb): N/A Minor page faults: 143607 Major page faults: 0 Voluntary context switches: 2192