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 2024.09.29 20:35:20 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 0.472 0.219 0.493- 6 1.62 5 1.65 2 0.564 0.454 0.393- 8 1.62 6 1.67 3 0.328 0.355 0.672- 5 1.59 7 1.66 4 0.355 0.598 0.550- 7 1.70 8 1.91 5 0.335 0.222 0.585- 9 1.48 10 1.49 3 1.59 1 1.65 6 0.604 0.300 0.444- 11 1.48 12 1.48 1 1.62 2 1.67 7 0.287 0.516 0.682- 14 1.47 13 1.47 3 1.66 4 1.70 8 0.510 0.600 0.439- 17 1.45 16 1.52 2 1.62 4 1.91 9 0.340 0.109 0.680- 5 1.48 10 0.218 0.213 0.494- 5 1.49 11 0.660 0.229 0.327- 6 1.48 12 0.701 0.311 0.555- 6 1.48 13 0.141 0.526 0.673- 7 1.47 14 0.345 0.567 0.807- 7 1.47 15 0.329 0.866 0.405- 16 0.510 0.681 0.310- 8 1.52 17 0.602 0.668 0.528- 8 1.45 18 0.309 0.840 0.494- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471868430 0.219349670 0.492865060 0.564223610 0.453768650 0.392942660 0.327797860 0.355169150 0.672379350 0.354785490 0.597945210 0.550215900 0.334825520 0.222170840 0.585271180 0.603920660 0.299742850 0.443570540 0.287184690 0.516092500 0.682437520 0.509770360 0.599668680 0.438811450 0.340122000 0.108679160 0.680119860 0.217898220 0.213042650 0.494065540 0.660222880 0.228743350 0.326695240 0.701368910 0.310790640 0.554914370 0.141021460 0.525527200 0.673151830 0.345370850 0.566505130 0.807122240 0.328719180 0.866343360 0.404514560 0.510401190 0.680794200 0.310165470 0.601528080 0.667777500 0.527693960 0.309056750 0.840407200 0.494121280 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) 0.47186843 0.21934967 0.49286506 0.56422361 0.45376865 0.39294266 0.32779786 0.35516915 0.67237935 0.35478549 0.59794521 0.55021590 0.33482552 0.22217084 0.58527118 0.60392066 0.29974285 0.44357054 0.28718469 0.51609250 0.68243752 0.50977036 0.59966868 0.43881145 0.34012200 0.10867916 0.68011986 0.21789822 0.21304265 0.49406554 0.66022288 0.22874335 0.32669524 0.70136891 0.31079064 0.55491437 0.14102146 0.52552720 0.67315183 0.34537085 0.56650513 0.80712224 0.32871918 0.86634336 0.40451456 0.51040119 0.68079420 0.31016547 0.60152808 0.66777750 0.52769396 0.30905675 0.84040720 0.49412128 position of ions in cartesian coordinates (Angst): 4.71868430 2.19349670 4.92865060 5.64223610 4.53768650 3.92942660 3.27797860 3.55169150 6.72379350 3.54785490 5.97945210 5.50215900 3.34825520 2.22170840 5.85271180 6.03920660 2.99742850 4.43570540 2.87184690 5.16092500 6.82437520 5.09770360 5.99668680 4.38811450 3.40122000 1.08679160 6.80119860 2.17898220 2.13042650 4.94065540 6.60222880 2.28743350 3.26695240 7.01368910 3.10790640 5.54914370 1.41021460 5.25527200 6.73151830 3.45370850 5.66505130 8.07122240 3.28719180 8.66343360 4.04514560 5.10401190 6.80794200 3.10165470 6.01528080 6.67777500 5.27693960 3.09056750 8.40407200 4.94121280 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1346 Maximum index for augmentation-charges 4070 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3674757E+03 (-0.1423404E+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 = 1000.78940442 -Hartree energ DENC = -2802.73503330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.49452722 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00839645 eigenvalues EBANDS = -262.80640201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.47571077 eV energy without entropy = 367.46731432 energy(sigma->0) = 367.47291195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.3643500E+03 (-0.3517901E+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 = 1000.78940442 -Hartree energ DENC = -2802.73503330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.49452722 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00278470 eigenvalues EBANDS = -627.15081017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.12569086 eV energy without entropy = 3.12290616 energy(sigma->0) = 3.12476263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9822221E+02 (-0.9784216E+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 = 1000.78940442 -Hartree energ DENC = -2802.73503330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.49452722 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01381513 eigenvalues EBANDS = -725.38405121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.09651975 eV energy without entropy = -95.11033487 energy(sigma->0) = -95.10112479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4462361E+01 (-0.4448520E+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 = 1000.78940442 -Hartree energ DENC = -2802.73503330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.49452722 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01543780 eigenvalues EBANDS = -729.84803517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.55888104 eV energy without entropy = -99.57431884 energy(sigma->0) = -99.56402697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9094785E-01 (-0.9090581E-01) number of electron 49.9999986 magnetization augmentation part 2.6715646 magnetization Broyden mixing: rms(total) = 0.22164E+01 rms(broyden)= 0.22155E+01 rms(prec ) = 0.27272E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2802.73503330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.49452722 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01522193 eigenvalues EBANDS = -729.93876716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.64982889 eV energy without entropy = -99.66505083 energy(sigma->0) = -99.65490287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8503407E+01 (-0.3128524E+01) number of electron 49.9999990 magnetization augmentation part 2.0804826 magnetization Broyden mixing: rms(total) = 0.11609E+01 rms(broyden)= 0.11605E+01 rms(prec ) = 0.12926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 1.1449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2903.91197651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.20421038 PAW double counting = 3079.57819504 -3017.91743025 entropy T*S EENTRO = 0.01196614 eigenvalues EBANDS = -625.53594182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14642140 eV energy without entropy = -91.15838754 energy(sigma->0) = -91.15041012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8051317E+00 (-0.1612495E+00) number of electron 49.9999991 magnetization augmentation part 2.0086506 magnetization Broyden mixing: rms(total) = 0.48275E+00 rms(broyden)= 0.48269E+00 rms(prec ) = 0.58875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 1.0892 1.4400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2926.56195097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.08314432 PAW double counting = 4616.16219377 -4554.56228506 entropy T*S EENTRO = 0.01376150 eigenvalues EBANDS = -603.90070890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34128972 eV energy without entropy = -90.35505122 energy(sigma->0) = -90.34587689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3740459E+00 (-0.6143699E-01) number of electron 49.9999989 magnetization augmentation part 2.0301410 magnetization Broyden mixing: rms(total) = 0.16397E+00 rms(broyden)= 0.16395E+00 rms(prec ) = 0.22633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 2.1641 1.0958 1.0958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2942.73502920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.38732266 PAW double counting = 5364.60989992 -5303.01624361 entropy T*S EENTRO = 0.01537904 eigenvalues EBANDS = -588.65312821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96724379 eV energy without entropy = -89.98262282 energy(sigma->0) = -89.97237013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8657172E-01 (-0.1421820E-01) number of electron 49.9999989 magnetization augmentation part 2.0249660 magnetization Broyden mixing: rms(total) = 0.47832E-01 rms(broyden)= 0.47810E-01 rms(prec ) = 0.90484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 2.2947 1.0187 1.0187 1.3063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2958.83312569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37807937 PAW double counting = 5635.99034330 -5574.45852369 entropy T*S EENTRO = 0.01379123 eigenvalues EBANDS = -573.39579221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88067207 eV energy without entropy = -89.89446330 energy(sigma->0) = -89.88526915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.9213611E-02 (-0.1804542E-02) number of electron 49.9999989 magnetization augmentation part 2.0221821 magnetization Broyden mixing: rms(total) = 0.28034E-01 rms(broyden)= 0.28028E-01 rms(prec ) = 0.61171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 2.2543 2.2543 0.9334 1.0885 1.0885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2964.47752061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59982029 PAW double counting = 5649.14294616 -5587.61194889 entropy T*S EENTRO = 0.01468419 eigenvalues EBANDS = -567.96399523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87145846 eV energy without entropy = -89.88614265 energy(sigma->0) = -89.87635319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1212699E-02 (-0.1378434E-02) number of electron 49.9999989 magnetization augmentation part 2.0250550 magnetization Broyden mixing: rms(total) = 0.17722E-01 rms(broyden)= 0.17711E-01 rms(prec ) = 0.38091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4841 2.4833 2.2107 1.0541 1.0541 1.0511 1.0511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2969.16282803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.69653881 PAW double counting = 5609.99545612 -5548.44263203 entropy T*S EENTRO = 0.01629141 eigenvalues EBANDS = -563.40005306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87267116 eV energy without entropy = -89.88896257 energy(sigma->0) = -89.87810163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2654857E-02 (-0.5035958E-03) number of electron 49.9999989 magnetization augmentation part 2.0210777 magnetization Broyden mixing: rms(total) = 0.10685E-01 rms(broyden)= 0.10679E-01 rms(prec ) = 0.25432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 2.6537 2.6537 1.2133 1.2133 0.9589 1.0255 1.0255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2971.62334442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.76400269 PAW double counting = 5610.94759351 -5549.39244087 entropy T*S EENTRO = 0.01548066 eigenvalues EBANDS = -561.01117320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87532601 eV energy without entropy = -89.89080667 energy(sigma->0) = -89.88048623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.3961588E-02 (-0.3077580E-03) number of electron 49.9999989 magnetization augmentation part 2.0251024 magnetization Broyden mixing: rms(total) = 0.10080E-01 rms(broyden)= 0.10075E-01 rms(prec ) = 0.17122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6519 3.4413 2.5706 2.0908 0.9158 1.0876 1.0876 1.0107 1.0107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2973.07053988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74903916 PAW double counting = 5584.11971986 -5522.54485826 entropy T*S EENTRO = 0.01594474 eigenvalues EBANDS = -559.57314884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87928760 eV energy without entropy = -89.89523234 energy(sigma->0) = -89.88460252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.2961144E-02 (-0.1134088E-03) number of electron 49.9999989 magnetization augmentation part 2.0233252 magnetization Broyden mixing: rms(total) = 0.37437E-02 rms(broyden)= 0.37417E-02 rms(prec ) = 0.79292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7925 4.8800 2.5929 2.1521 1.2787 0.9195 1.0967 1.0967 1.0581 1.0581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2974.75037261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79445545 PAW double counting = 5596.46666305 -5534.89496432 entropy T*S EENTRO = 0.01632568 eigenvalues EBANDS = -557.93891161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88224875 eV energy without entropy = -89.89857443 energy(sigma->0) = -89.88769064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3005909E-02 (-0.7080046E-04) number of electron 49.9999989 magnetization augmentation part 2.0220441 magnetization Broyden mixing: rms(total) = 0.39406E-02 rms(broyden)= 0.39379E-02 rms(prec ) = 0.59055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7886 5.4628 2.6187 2.2993 1.5448 1.0155 1.0155 1.0588 1.0588 0.9059 0.9059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2975.23231887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79474666 PAW double counting = 5598.54931637 -5536.98015058 entropy T*S EENTRO = 0.01672222 eigenvalues EBANDS = -557.45812606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88525466 eV energy without entropy = -89.90197688 energy(sigma->0) = -89.89082873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1411274E-02 (-0.2158404E-04) number of electron 49.9999989 magnetization augmentation part 2.0230263 magnetization Broyden mixing: rms(total) = 0.21556E-02 rms(broyden)= 0.21544E-02 rms(prec ) = 0.34293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8893 6.3184 2.7028 2.7028 1.7301 1.1379 1.1379 1.0041 1.0041 1.0845 1.0845 0.8750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2975.21373546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78736381 PAW double counting = 5597.96867187 -5536.39806931 entropy T*S EENTRO = 0.01688190 eigenvalues EBANDS = -557.47233436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88666593 eV energy without entropy = -89.90354783 energy(sigma->0) = -89.89229323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.9889768E-03 (-0.1978439E-04) number of electron 49.9999989 magnetization augmentation part 2.0232828 magnetization Broyden mixing: rms(total) = 0.18940E-02 rms(broyden)= 0.18929E-02 rms(prec ) = 0.26090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9070 6.8736 3.0751 2.4720 2.0913 1.2840 0.9265 1.1112 1.1112 0.9982 0.9982 0.9717 0.9717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2975.20791672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78446024 PAW double counting = 5597.93444211 -5536.36379529 entropy T*S EENTRO = 0.01679730 eigenvalues EBANDS = -557.47619816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88765491 eV energy without entropy = -89.90445221 energy(sigma->0) = -89.89325401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3101771E-03 (-0.4112072E-05) number of electron 49.9999989 magnetization augmentation part 2.0233446 magnetization Broyden mixing: rms(total) = 0.13540E-02 rms(broyden)= 0.13536E-02 rms(prec ) = 0.18216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9114 7.2400 3.4217 2.4673 2.2539 1.4778 1.0564 1.0564 0.9770 0.9770 1.0770 1.0770 0.8835 0.8835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2975.13821800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.77971775 PAW double counting = 5596.65129552 -5535.08023220 entropy T*S EENTRO = 0.01687053 eigenvalues EBANDS = -557.54195431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88796508 eV energy without entropy = -89.90483561 energy(sigma->0) = -89.89358859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1665397E-03 (-0.5344561E-05) number of electron 49.9999989 magnetization augmentation part 2.0231010 magnetization Broyden mixing: rms(total) = 0.66661E-03 rms(broyden)= 0.66506E-03 rms(prec ) = 0.94229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9166 7.3759 3.8733 2.4604 2.4604 1.6646 0.9908 0.9908 0.8998 0.9572 0.9572 1.0406 1.0406 1.0602 1.0602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2975.15557025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78075087 PAW double counting = 5597.47923232 -5535.90856086 entropy T*S EENTRO = 0.01700485 eigenvalues EBANDS = -557.52554418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88813162 eV energy without entropy = -89.90513647 energy(sigma->0) = -89.89379991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.7369739E-04 (-0.9486769E-06) number of electron 49.9999989 magnetization augmentation part 2.0230561 magnetization Broyden mixing: rms(total) = 0.33032E-03 rms(broyden)= 0.33004E-03 rms(prec ) = 0.51416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9912 7.8161 4.5766 2.7272 2.4590 1.9167 1.0317 1.0317 1.2607 1.0222 1.0222 1.0880 1.0880 0.9100 0.9587 0.9587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2975.15843873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78115938 PAW double counting = 5597.64999092 -5536.07945865 entropy T*S EENTRO = 0.01703981 eigenvalues EBANDS = -557.52305367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88820532 eV energy without entropy = -89.90524513 energy(sigma->0) = -89.89388526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 430 total energy-change (2. order) :-0.4293723E-04 (-0.8925519E-06) number of electron 49.9999989 magnetization augmentation part 2.0230106 magnetization Broyden mixing: rms(total) = 0.25523E-03 rms(broyden)= 0.25489E-03 rms(prec ) = 0.36927E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9636 7.9136 4.7195 2.7815 2.3761 2.1266 1.5258 1.0067 1.0067 1.0976 1.0976 1.0004 1.0004 1.0047 1.0047 0.8776 0.8776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2975.16296994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78175026 PAW double counting = 5597.70010579 -5536.12966967 entropy T*S EENTRO = 0.01705948 eigenvalues EBANDS = -557.51907979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88824826 eV energy without entropy = -89.90530774 energy(sigma->0) = -89.89393475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1361785E-04 (-0.2887443E-06) number of electron 49.9999989 magnetization augmentation part 2.0230352 magnetization Broyden mixing: rms(total) = 0.20677E-03 rms(broyden)= 0.20669E-03 rms(prec ) = 0.29327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0076 8.0724 5.1321 3.0169 2.5934 2.2625 1.7122 1.0362 1.0362 1.1573 1.1573 1.0131 1.0131 1.1039 1.1039 0.9270 0.9270 0.8649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2975.15741910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78154154 PAW double counting = 5597.52481877 -5535.95432687 entropy T*S EENTRO = 0.01707377 eigenvalues EBANDS = -557.52450560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88826188 eV energy without entropy = -89.90533564 energy(sigma->0) = -89.89395313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.4130454E-05 (-0.1932120E-06) number of electron 49.9999989 magnetization augmentation part 2.0230352 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1000.78940442 -Hartree energ DENC = -2975.15317536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78129780 PAW double counting = 5597.30747637 -5535.73696073 entropy T*S EENTRO = 0.01710950 eigenvalues EBANDS = -557.52856920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88826601 eV energy without entropy = -89.90537551 energy(sigma->0) = -89.89396917 -------------------------------------------------------------------------------------------------------- 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 -79.6612 2 -80.0047 3 -79.6679 4 -78.9527 5 -92.9200 6 -93.2172 7 -93.0946 8 -93.6416 9 -39.4550 10 -39.4908 11 -39.7882 12 -39.7555 13 -39.8836 14 -39.8671 15 -39.5535 16 -39.9950 17 -39.9239 18 -39.6206 E-fermi : -5.5607 XC(G=0): -2.6224 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2864 2.00000 2 -23.9398 2.00000 3 -23.4811 2.00000 4 -22.2733 2.00000 5 -14.1817 2.00000 6 -13.2072 2.00000 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-.113E+02 0.281E+01 0.130E+02 0.225E-03 0.768E-02 0.512E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71868 2.19350 4.92865 -0.343804 -0.157255 0.110679 5.64224 4.53769 3.92943 -0.164661 -0.578949 0.203931 3.27798 3.55169 6.72379 -0.195200 1.624863 1.011889 3.54785 5.97945 5.50216 1.892376 -0.600978 -1.307684 3.34826 2.22171 5.85271 0.140526 -1.259502 -0.728109 6.03921 2.99743 4.43571 0.029152 0.328242 -0.170031 2.87185 5.16092 6.82438 1.298089 -0.030161 -1.928421 5.09770 5.99669 4.38811 -2.229259 0.480140 1.496032 3.40122 1.08679 6.80120 0.030304 -0.161184 -0.014893 2.17898 2.13043 4.94066 -0.037299 -0.021715 -0.079644 6.60223 2.28743 3.26695 0.047711 0.007368 -0.076503 7.01369 3.10791 5.54914 0.084598 0.041111 0.072240 1.41021 5.25527 6.73152 -0.339442 0.174530 0.046959 3.45371 5.66505 8.07122 0.037861 0.167489 0.364994 3.28719 8.66343 4.04515 -0.806531 -0.908968 3.563136 5.10401 6.80794 3.10165 -0.770791 -0.327888 0.490214 6.01528 6.67777 5.27694 0.530941 0.190717 0.563818 3.09057 8.40407 4.94121 0.795432 1.032140 -3.618608 ----------------------------------------------------------------------------------- total drift: -0.026062 -0.003211 -0.030974 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.8882660071 eV energy without entropy= -89.9053755064 energy(sigma->0) = -89.89396917 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.981 0.005 4.221 2 1.239 2.965 0.005 4.209 3 1.236 2.992 0.005 4.233 4 1.241 2.866 0.004 4.111 5 0.675 0.981 0.329 1.985 6 0.674 0.959 0.305 1.937 7 0.675 0.934 0.281 1.889 8 0.673 0.885 0.240 1.798 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.154 0.001 0.000 0.155 14 0.154 0.001 0.000 0.155 15 0.129 0.001 0.000 0.129 16 0.146 0.001 0.000 0.147 17 0.157 0.001 0.000 0.157 18 0.126 0.001 0.000 0.127 -------------------------------------------------- tot 9.13 15.57 1.17 25.87 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 161.341 User time (sec): 160.545 System time (sec): 0.796 Elapsed time (sec): 161.479 Maximum memory used (kb): 896056. Average memory used (kb): N/A Minor page faults: 133998 Major page faults: 0 Voluntary context switches: 3235