./iterations/neb0_image08_iter161_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 03:59:57
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 0.471 0.228 0.493- 5 1.64 6 1.64
2 0.586 0.459 0.410- 6 1.64 8 1.65
3 0.316 0.348 0.680- 7 1.64 5 1.65
4 0.377 0.571 0.539- 8 1.63 7 1.65
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.611 0.301 0.450- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.301 0.512 0.673- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.511 0.600 0.451- 16 1.49 17 1.49 4 1.63 2 1.65
9 0.329 0.096 0.658- 5 1.48
10 0.218 0.223 0.479- 5 1.49
11 0.663 0.230 0.330- 6 1.49
12 0.708 0.292 0.564- 6 1.50
13 0.157 0.549 0.660- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.319 0.891 0.462- 18 0.75
16 0.466 0.669 0.327- 8 1.49
17 0.607 0.683 0.529- 8 1.49
18 0.274 0.831 0.453- 15 0.75
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)
0.470801300 0.228466580 0.492991320
0.586322570 0.458880010 0.409917230
0.316335830 0.348205560 0.680196330
0.377484430 0.570687000 0.539174170
0.330102040 0.220162790 0.576813190
0.611450390 0.301276980 0.449744090
0.301040620 0.511849250 0.673469440
0.511057170 0.600122000 0.450766610
0.329432090 0.095982160 0.657968070
0.218267110 0.223089600 0.478633390
0.662854330 0.230497950 0.329537800
0.707621810 0.292302460 0.563881660
0.157090020 0.548557260 0.659932840
0.364148990 0.568344040 0.796466870
0.318738580 0.890595260 0.462477000
0.465835400 0.669400800 0.326844310
0.607375640 0.682817460 0.529482240
0.274127920 0.831280720 0.452761260
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)
0.47080130 0.22846658 0.49299132
0.58632257 0.45888001 0.40991723
0.31633583 0.34820556 0.68019633
0.37748443 0.57068700 0.53917417
0.33010204 0.22016279 0.57681319
0.61145039 0.30127698 0.44974409
0.30104062 0.51184925 0.67346944
0.51105717 0.60012200 0.45076661
0.32943209 0.09598216 0.65796807
0.21826711 0.22308960 0.47863339
0.66285433 0.23049795 0.32953780
0.70762181 0.29230246 0.56388166
0.15709002 0.54855726 0.65993284
0.36414899 0.56834404 0.79646687
0.31873858 0.89059526 0.46247700
0.46583540 0.66940080 0.32684431
0.60737564 0.68281746 0.52948224
0.27412792 0.83128072 0.45276126
position of ions in cartesian coordinates (Angst):
4.70801300 2.28466580 4.92991320
5.86322570 4.58880010 4.09917230
3.16335830 3.48205560 6.80196330
3.77484430 5.70687000 5.39174170
3.30102040 2.20162790 5.76813190
6.11450390 3.01276980 4.49744090
3.01040620 5.11849250 6.73469440
5.11057170 6.00122000 4.50766610
3.29432090 0.95982160 6.57968070
2.18267110 2.23089600 4.78633390
6.62854330 2.30497950 3.29537800
7.07621810 2.92302460 5.63881660
1.57090020 5.48557260 6.59932840
3.64148990 5.68344040 7.96466870
3.18738580 8.90595260 4.62477000
4.65835400 6.69400800 3.26844310
6.07375640 6.82817460 5.29482240
2.74127920 8.31280720 4.52761260
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4059 (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) : 0.3737711E+03 (-0.1427756E+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 = 1071.82251024
-Hartree energ DENC = -2863.72600985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03973550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00665740
eigenvalues EBANDS = -267.09658505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.77112623 eV
energy without entropy = 373.76446884 energy(sigma->0) = 373.76890710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3701278E+03 (-0.3580089E+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 = 1071.82251024
-Hartree energ DENC = -2863.72600985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03973550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146384
eigenvalues EBANDS = -637.21914276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.64337497 eV
energy without entropy = 3.64191113 energy(sigma->0) = 3.64288703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002937E+03 (-0.9998698E+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 = 1071.82251024
-Hartree energ DENC = -2863.72600985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03973550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01458805
eigenvalues EBANDS = -737.52596324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65032130 eV
energy without entropy = -96.66490935 energy(sigma->0) = -96.65518398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4568782E+01 (-0.4555224E+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 = 1071.82251024
-Hartree energ DENC = -2863.72600985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03973550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01776965
eigenvalues EBANDS = -742.09792681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21910326 eV
energy without entropy = -101.23687292 energy(sigma->0) = -101.22502648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9022348E-01 (-0.9016663E-01)
number of electron 50.0000171 magnetization
augmentation part 2.7030110 magnetization
Broyden mixing:
rms(total) = 0.22674E+01 rms(broyden)= 0.22665E+01
rms(prec ) = 0.27711E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -2863.72600985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03973550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01743195
eigenvalues EBANDS = -742.18781258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30932674 eV
energy without entropy = -101.32675869 energy(sigma->0) = -101.31513739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8673412E+01 (-0.3103716E+01)
number of electron 50.0000147 magnetization
augmentation part 2.1338015 magnetization
Broyden mixing:
rms(total) = 0.11858E+01 rms(broyden)= 0.11854E+01
rms(prec ) = 0.13180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -2965.76180218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87461922
PAW double counting = 3151.35938945 -3089.75001959
entropy T*S EENTRO = 0.01990595
eigenvalues EBANDS = -636.83566937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63591509 eV
energy without entropy = -92.65582103 energy(sigma->0) = -92.64255040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8590193E+00 (-0.1739072E+00)
number of electron 50.0000145 magnetization
augmentation part 2.0476406 magnetization
Broyden mixing:
rms(total) = 0.47859E+00 rms(broyden)= 0.47853E+00
rms(prec ) = 0.58217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.1174 1.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -2992.16187910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04976431
PAW double counting = 4855.76515817 -4794.27974888
entropy T*S EENTRO = 0.01692050
eigenvalues EBANDS = -611.62477225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77689581 eV
energy without entropy = -91.79381631 energy(sigma->0) = -91.78253598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3738781E+00 (-0.5380137E-01)
number of electron 50.0000146 magnetization
augmentation part 2.0666400 magnetization
Broyden mixing:
rms(total) = 0.16264E+00 rms(broyden)= 0.16263E+00
rms(prec ) = 0.22147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1972 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3007.68807844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34504117
PAW double counting = 5615.40729393 -5553.93301959
entropy T*S EENTRO = 0.01461667
eigenvalues EBANDS = -597.00653293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40301775 eV
energy without entropy = -91.41763443 energy(sigma->0) = -91.40788998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8126121E-01 (-0.1320350E-01)
number of electron 50.0000146 magnetization
augmentation part 2.0686888 magnetization
Broyden mixing:
rms(total) = 0.42097E-01 rms(broyden)= 0.42076E-01
rms(prec ) = 0.84460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
2.4389 1.0958 1.0958 1.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3023.41686218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35044562
PAW double counting = 5917.42592084 -5856.00475991
entropy T*S EENTRO = 0.01435538
eigenvalues EBANDS = -582.14851773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32175654 eV
energy without entropy = -91.33611192 energy(sigma->0) = -91.32654167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8052579E-02 (-0.4415213E-02)
number of electron 50.0000145 magnetization
augmentation part 2.0583137 magnetization
Broyden mixing:
rms(total) = 0.29720E-01 rms(broyden)= 0.29707E-01
rms(prec ) = 0.52117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6494
2.4828 2.4828 0.9543 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3033.24807341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73614850
PAW double counting = 5927.72583653 -5866.31940128
entropy T*S EENTRO = 0.01476071
eigenvalues EBANDS = -572.68063644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31370396 eV
energy without entropy = -91.32846467 energy(sigma->0) = -91.31862420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4516921E-02 (-0.1227567E-02)
number of electron 50.0000146 magnetization
augmentation part 2.0650906 magnetization
Broyden mixing:
rms(total) = 0.13497E-01 rms(broyden)= 0.13489E-01
rms(prec ) = 0.28951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
2.8014 1.9160 1.9160 0.9566 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3034.40553401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64595868
PAW double counting = 5849.68184782 -5788.22952654
entropy T*S EENTRO = 0.01470425
eigenvalues EBANDS = -571.48333252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31822088 eV
energy without entropy = -91.33292514 energy(sigma->0) = -91.32312230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2970628E-02 (-0.2709556E-03)
number of electron 50.0000146 magnetization
augmentation part 2.0655163 magnetization
Broyden mixing:
rms(total) = 0.10518E-01 rms(broyden)= 0.10517E-01
rms(prec ) = 0.18911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
3.4890 2.5231 2.0239 1.1497 1.1497 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3037.27515665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74242127
PAW double counting = 5866.81203745 -5805.35705448
entropy T*S EENTRO = 0.01462235
eigenvalues EBANDS = -568.71572289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32119151 eV
energy without entropy = -91.33581386 energy(sigma->0) = -91.32606563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3396425E-02 (-0.1303949E-03)
number of electron 50.0000145 magnetization
augmentation part 2.0636665 magnetization
Broyden mixing:
rms(total) = 0.44834E-02 rms(broyden)= 0.44811E-02
rms(prec ) = 0.90775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7993
4.0627 2.4892 2.1769 0.9452 1.1790 1.1790 1.1811 1.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3038.85914897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75656656
PAW double counting = 5865.50453512 -5804.04944597
entropy T*S EENTRO = 0.01468176
eigenvalues EBANDS = -567.14943788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32458794 eV
energy without entropy = -91.33926970 energy(sigma->0) = -91.32948186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3149369E-02 (-0.6606737E-04)
number of electron 50.0000145 magnetization
augmentation part 2.0631589 magnetization
Broyden mixing:
rms(total) = 0.32548E-02 rms(broyden)= 0.32525E-02
rms(prec ) = 0.56537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
5.4072 2.6780 2.2956 1.4589 0.9270 1.1059 1.1059 1.0712 1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3039.47082464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76310509
PAW double counting = 5871.51679901 -5810.06313038
entropy T*S EENTRO = 0.01477528
eigenvalues EBANDS = -566.54612310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32773730 eV
energy without entropy = -91.34251259 energy(sigma->0) = -91.33266240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1469429E-02 (-0.1802158E-04)
number of electron 50.0000145 magnetization
augmentation part 2.0624881 magnetization
Broyden mixing:
rms(total) = 0.35767E-02 rms(broyden)= 0.35761E-02
rms(prec ) = 0.49996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
5.8990 2.7132 2.3340 1.9099 0.9589 0.9589 1.1163 1.1163 1.1356 1.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3039.71557475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76842731
PAW double counting = 5874.09521603 -5812.64342208
entropy T*S EENTRO = 0.01475112
eigenvalues EBANDS = -566.30626580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32920673 eV
energy without entropy = -91.34395786 energy(sigma->0) = -91.33412377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1326920E-02 (-0.3104088E-04)
number of electron 50.0000145 magnetization
augmentation part 2.0636099 magnetization
Broyden mixing:
rms(total) = 0.14796E-02 rms(broyden)= 0.14771E-02
rms(prec ) = 0.23107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0155
6.8681 3.2338 2.5459 1.9545 1.3135 1.1615 1.1615 0.9516 0.9516 1.0144
1.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3039.58919478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75526453
PAW double counting = 5867.74109224 -5806.28656355
entropy T*S EENTRO = 0.01470431
eigenvalues EBANDS = -566.42349784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33053365 eV
energy without entropy = -91.34523796 energy(sigma->0) = -91.33543509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4646569E-03 (-0.4616491E-05)
number of electron 50.0000145 magnetization
augmentation part 2.0636865 magnetization
Broyden mixing:
rms(total) = 0.13891E-02 rms(broyden)= 0.13889E-02
rms(prec ) = 0.18102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9919
6.9991 3.3595 2.5562 2.2208 1.5506 1.0717 1.0717 1.1256 1.1256 0.9127
0.9548 0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3039.58427068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75468850
PAW double counting = 5868.27208818 -5806.81775030
entropy T*S EENTRO = 0.01472355
eigenvalues EBANDS = -566.42813900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33099831 eV
energy without entropy = -91.34572186 energy(sigma->0) = -91.33590616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2322806E-03 (-0.5177907E-05)
number of electron 50.0000145 magnetization
augmentation part 2.0636616 magnetization
Broyden mixing:
rms(total) = 0.11650E-02 rms(broyden)= 0.11644E-02
rms(prec ) = 0.14495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
7.1963 3.8150 2.4955 2.3994 1.7529 1.1430 1.1430 1.0410 1.0410 0.9347
0.9347 0.9976 0.9976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3039.54883829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75269118
PAW double counting = 5867.79738336 -5806.34288306
entropy T*S EENTRO = 0.01474635
eigenvalues EBANDS = -566.46199156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33123059 eV
energy without entropy = -91.34597694 energy(sigma->0) = -91.33614604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7150653E-04 (-0.1274375E-05)
number of electron 50.0000145 magnetization
augmentation part 2.0634237 magnetization
Broyden mixing:
rms(total) = 0.45399E-03 rms(broyden)= 0.45370E-03
rms(prec ) = 0.59800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9976
7.4838 4.2425 2.7040 2.3592 1.8479 1.0038 1.0038 1.1751 1.1751 1.0761
1.0761 0.9536 0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3039.57240632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75443329
PAW double counting = 5868.92808461 -5807.47417343
entropy T*S EENTRO = 0.01473852
eigenvalues EBANDS = -566.43964020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33130210 eV
energy without entropy = -91.34604062 energy(sigma->0) = -91.33621494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3120253E-04 (-0.6509998E-06)
number of electron 50.0000145 magnetization
augmentation part 2.0633506 magnetization
Broyden mixing:
rms(total) = 0.18715E-03 rms(broyden)= 0.18679E-03
rms(prec ) = 0.27909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0313
7.8268 4.6093 2.7040 2.5879 1.8723 1.6712 0.9964 0.9964 1.1380 1.1380
1.1033 1.1033 0.9149 0.9149 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3039.57593400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75479401
PAW double counting = 5869.11050054 -5807.65663713
entropy T*S EENTRO = 0.01473444
eigenvalues EBANDS = -566.43645260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33133330 eV
energy without entropy = -91.34606774 energy(sigma->0) = -91.33624478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.2625164E-04 (-0.4082287E-06)
number of electron 50.0000145 magnetization
augmentation part 2.0633623 magnetization
Broyden mixing:
rms(total) = 0.18069E-03 rms(broyden)= 0.18056E-03
rms(prec ) = 0.23944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0240
7.9400 4.8435 2.9098 2.6423 2.0937 1.8034 1.0217 1.0217 1.1531 1.1531
1.0857 1.0857 0.9320 0.9320 0.8829 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3039.56836154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75451493
PAW double counting = 5869.09058594 -5807.63670714
entropy T*S EENTRO = 0.01472987
eigenvalues EBANDS = -566.44378305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33135955 eV
energy without entropy = -91.34608943 energy(sigma->0) = -91.33626951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5889397E-05 (-0.1045712E-06)
number of electron 50.0000145 magnetization
augmentation part 2.0633623 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.82251024
-Hartree energ DENC = -3039.56812177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75450224
PAW double counting = 5869.16023647 -5807.70635156
entropy T*S EENTRO = 0.01473303
eigenvalues EBANDS = -566.44402530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33136544 eV
energy without entropy = -91.34609847 energy(sigma->0) = -91.33627645
--------------------------------------------------------------------------------------------------------
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 -79.6930 2 -79.6616 3 -79.7237 4 -79.7616 5 -93.1599
6 -93.1381 7 -93.2250 8 -93.1335 9 -39.7403 10 -39.6644
11 -39.6414 12 -39.6224 13 -39.7203 14 -39.7438 15 -40.4589
16 -39.6364 17 -39.6298 18 -40.4642
E-fermi : -5.7093 XC(G=0): -2.6038 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3174 2.00000
2 -23.7895 2.00000
3 -23.7697 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.765 20.572 0.039 0.026 -0.000 -0.049 -0.033 0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 215.54114 1168.53154 -312.25223 -20.76686 -48.33658 -728.39894
Hartree 890.48534 1632.88095 516.20078 -26.19911 -34.91860 -473.92102
E(xc) -204.41352 -203.93294 -204.77279 0.10528 -0.01107 -0.61129
Local -1681.82720 -3360.33408 -794.73023 51.48772 82.69020 1178.75713
n-local 14.64246 14.18365 14.81009 -0.70572 -0.12334 0.99493
augment 7.58624 7.02567 8.01124 -0.03618 0.04620 0.74675
Kinetic 747.35879 730.83734 761.73238 -3.73130 0.73796 21.89390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0936908 -3.2748153 -3.4676825 0.1538284 0.0847759 -0.5385447
in kB -4.9566413 -5.2468348 -5.5558423 0.2464603 0.1358259 -0.8628441
external PRESSURE = -5.2531061 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 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.299E+02 0.177E+03 0.637E+02 0.301E+02 -.190E+03 -.720E+02 -.143E+00 0.126E+02 0.832E+01 0.733E-04 -.128E-03 0.647E-04
-.153E+03 -.516E+02 0.146E+03 0.163E+03 0.551E+02 -.162E+03 -.936E+01 -.339E+01 0.158E+02 0.300E-03 0.215E-03 -.517E-03
0.906E+02 0.649E+02 -.196E+03 -.900E+02 -.723E+02 0.217E+03 -.617E+00 0.731E+01 -.210E+02 -.140E-03 -.245E-04 0.493E-03
0.908E+02 -.145E+03 0.195E+02 -.104E+03 0.151E+03 -.276E+02 0.123E+02 -.567E+01 0.860E+01 -.829E-04 0.223E-03 0.152E-04
0.114E+03 0.142E+03 -.819E+01 -.117E+03 -.144E+03 0.763E+01 0.256E+01 0.236E+01 0.544E+00 -.430E-03 0.663E-04 0.459E-03
-.164E+03 0.870E+02 0.356E+02 0.167E+03 -.887E+02 -.356E+02 -.308E+01 0.169E+01 -.266E-02 0.351E-03 0.587E-03 -.266E-03
0.101E+03 -.980E+02 -.132E+03 -.103E+03 0.996E+02 0.134E+03 0.173E+01 -.136E+01 -.237E+01 0.907E-04 -.995E-04 0.426E-04
-.690E+02 -.158E+03 0.659E+02 0.697E+02 0.161E+03 -.663E+02 -.327E+00 -.324E+01 0.120E+00 0.659E-04 -.286E-03 -.777E-04
0.986E+01 0.424E+02 -.275E+02 -.987E+01 -.451E+02 0.293E+02 0.164E-01 0.270E+01 -.176E+01 -.368E-04 -.654E-04 0.591E-04
0.445E+02 0.146E+02 0.290E+02 -.469E+02 -.146E+02 -.311E+02 0.237E+01 -.564E-01 0.210E+01 -.617E-04 -.597E-05 0.995E-05
-.285E+02 0.270E+02 0.393E+02 0.296E+02 -.284E+02 -.418E+02 -.110E+01 0.153E+01 0.259E+01 0.417E-04 -.112E-04 -.766E-04
-.436E+02 0.118E+02 -.293E+02 0.456E+02 -.119E+02 0.317E+02 -.201E+01 0.202E+00 -.238E+01 0.599E-04 0.292E-04 0.439E-04
0.498E+02 -.186E+02 -.912E+01 -.528E+02 0.194E+02 0.887E+01 0.306E+01 -.778E+00 0.300E+00 -.109E-04 -.752E-06 0.442E-04
-.803E+01 -.242E+02 -.481E+02 0.929E+01 0.253E+02 0.506E+02 -.134E+01 -.119E+01 -.260E+01 0.153E-04 0.257E-04 0.495E-04
-.266E+01 -.186E+02 0.419E+01 0.572E+01 0.227E+02 -.353E+01 -.302E+01 -.402E+01 -.654E+00 0.136E-04 -.339E-04 0.184E-04
0.576E+01 -.304E+02 0.441E+02 -.662E+01 0.318E+02 -.467E+02 0.991E+00 -.149E+01 0.264E+01 0.213E-04 0.304E-04 -.471E-04
-.360E+02 -.361E+02 -.172E+02 0.380E+02 0.378E+02 0.188E+02 -.203E+01 -.173E+01 -.165E+01 -.157E-04 0.152E-04 0.289E-05
0.256E+02 0.455E+01 0.105E+02 -.287E+02 -.864E+01 -.112E+02 0.304E+01 0.404E+01 0.663E+00 0.616E-04 0.269E-04 0.279E-04
-----------------------------------------------------------------------------------------------
-.298E+01 -.945E+01 -.925E+01 -.924E-13 0.355E-13 -.142E-13 0.302E+01 0.946E+01 0.925E+01 0.316E-03 0.564E-03 0.346E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70801 2.28467 4.92991 0.005033 -0.062771 0.018101
5.86323 4.58880 4.09917 -0.062065 0.105185 0.048992
3.16336 3.48206 6.80196 -0.005581 -0.059735 -0.031646
3.77484 5.70687 5.39174 -0.433317 -0.155001 0.486189
3.30102 2.20163 5.76813 0.051790 0.113663 -0.018231
6.11450 3.01277 4.49744 -0.016602 -0.026257 -0.033241
3.01041 5.11849 6.73469 0.099920 0.168348 -0.196058
5.11057 6.00122 4.50767 0.376489 -0.043061 -0.238894
3.29432 0.95982 6.57968 0.007587 -0.001087 0.033874
2.18267 2.23090 4.78633 -0.027070 -0.015283 0.001199
6.62854 2.30498 3.29538 0.000373 0.054007 0.017088
7.07622 2.92302 5.63882 -0.056718 0.054692 -0.056364
1.57090 5.48557 6.59933 0.085515 -0.016869 0.051633
3.64149 5.68344 7.96467 -0.072934 -0.043361 -0.082840
3.18739 8.90595 4.62477 0.035733 0.092864 0.008563
4.65835 6.69401 3.26844 0.122069 -0.095737 0.032292
6.07376 6.82817 5.29482 -0.051210 -0.017467 -0.030716
2.74128 8.31281 4.52761 -0.059012 -0.052132 -0.009942
-----------------------------------------------------------------------------------
total drift: 0.038263 0.008630 0.002201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3313654411 eV
energy without entropy= -91.3460984732 energy(sigma->0) = -91.33627645
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.981 0.004 4.219
2 1.235 2.970 0.005 4.211
3 1.239 2.966 0.005 4.210
4 1.234 2.980 0.005 4.219
5 0.672 0.955 0.305 1.932
6 0.670 0.952 0.306 1.928
7 0.672 0.949 0.300 1.921
8 0.672 0.955 0.309 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
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): 158.553
User time (sec): 157.677
System time (sec): 0.876
Elapsed time (sec): 158.690
Maximum memory used (kb): 888804.
Average memory used (kb): N/A
Minor page faults: 157788
Major page faults: 0
Voluntary context switches: 2344