iterations/neb0_image06_iter183_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 05:01:34
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 0.476 0.224 0.486- 6 1.64 5 1.65
2 0.571 0.474 0.453- 6 1.62 8 1.63
3 0.305 0.355 0.657- 7 1.64 5 1.65
4 0.329 0.576 0.507- 7 1.66 8 1.70
5 0.332 0.220 0.566- 9 1.48 10 1.50 1 1.65 3 1.65
6 0.608 0.317 0.454- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.286 0.517 0.657- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.484 0.612 0.446- 16 1.49 17 1.50 2 1.63 4 1.70
9 0.338 0.106 0.661- 5 1.48
10 0.223 0.205 0.464- 5 1.50
11 0.661 0.283 0.321- 6 1.48
12 0.709 0.294 0.560- 6 1.48
13 0.145 0.545 0.694- 7 1.49
14 0.376 0.582 0.755- 7 1.49
15 0.392 0.817 0.521-
16 0.470 0.658 0.305- 8 1.49
17 0.581 0.705 0.514- 8 1.50
18 0.324 0.783 0.508-
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)
0.476163730 0.224140620 0.486444020
0.570579280 0.474482290 0.452919020
0.305365670 0.354597690 0.656892330
0.329158060 0.575903560 0.507257620
0.331905140 0.219796110 0.565913840
0.607709990 0.316602130 0.454457020
0.286008790 0.517120330 0.656756460
0.484067080 0.612283710 0.446309280
0.338182880 0.105969300 0.660753250
0.223388500 0.204613860 0.464132500
0.660572600 0.282753410 0.320880280
0.708603450 0.294447960 0.560471300
0.144999980 0.544835850 0.694492350
0.376491830 0.581883490 0.755314400
0.392246700 0.816960480 0.520833240
0.469510950 0.658259460 0.305279210
0.580645520 0.704778470 0.514244520
0.324485800 0.783089110 0.507707420
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)
0.47616373 0.22414062 0.48644402
0.57057928 0.47448229 0.45291902
0.30536567 0.35459769 0.65689233
0.32915806 0.57590356 0.50725762
0.33190514 0.21979611 0.56591384
0.60770999 0.31660213 0.45445702
0.28600879 0.51712033 0.65675646
0.48406708 0.61228371 0.44630928
0.33818288 0.10596930 0.66075325
0.22338850 0.20461386 0.46413250
0.66057260 0.28275341 0.32088028
0.70860345 0.29444796 0.56047130
0.14499998 0.54483585 0.69449235
0.37649183 0.58188349 0.75531440
0.39224670 0.81696048 0.52083324
0.46951095 0.65825946 0.30527921
0.58064552 0.70477847 0.51424452
0.32448580 0.78308911 0.50770742
position of ions in cartesian coordinates (Angst):
4.76163730 2.24140620 4.86444020
5.70579280 4.74482290 4.52919020
3.05365670 3.54597690 6.56892330
3.29158060 5.75903560 5.07257620
3.31905140 2.19796110 5.65913840
6.07709990 3.16602130 4.54457020
2.86008790 5.17120330 6.56756460
4.84067080 6.12283710 4.46309280
3.38182880 1.05969300 6.60753250
2.23388500 2.04613860 4.64132500
6.60572600 2.82753410 3.20880280
7.08603450 2.94447960 5.60471300
1.44999980 5.44835850 6.94492350
3.76491830 5.81883490 7.55314400
3.92246700 8.16960480 5.20833240
4.69510950 6.58259460 3.05279210
5.80645520 7.04778470 5.14244520
3.24485800 7.83089110 5.07707420
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3710957E+03 (-0.1434879E+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 = 1141.21643732
-Hartree energ DENC = -2932.25442468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43776790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01464615
eigenvalues EBANDS = -271.01424297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.09570942 eV
energy without entropy = 371.11035557 energy(sigma->0) = 371.10059147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3672611E+03 (-0.3552923E+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 = 1141.21643732
-Hartree energ DENC = -2932.25442468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43776790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00480455
eigenvalues EBANDS = -638.29477611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.83462698 eV
energy without entropy = 3.82982243 energy(sigma->0) = 3.83302546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9986927E+02 (-0.9952471E+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 = 1141.21643732
-Hartree energ DENC = -2932.25442468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43776790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01564755
eigenvalues EBANDS = -738.17488726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03464117 eV
energy without entropy = -96.05028872 energy(sigma->0) = -96.03985702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4476202E+01 (-0.4464620E+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 = 1141.21643732
-Hartree energ DENC = -2932.25442468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43776790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02275312
eigenvalues EBANDS = -742.65819483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51084318 eV
energy without entropy = -100.53359630 energy(sigma->0) = -100.51842755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8812047E-01 (-0.8807996E-01)
number of electron 49.9999830 magnetization
augmentation part 2.6918835 magnetization
Broyden mixing:
rms(total) = 0.22592E+01 rms(broyden)= 0.22583E+01
rms(prec ) = 0.27593E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -2932.25442468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43776790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02240406
eigenvalues EBANDS = -742.74596625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59896365 eV
energy without entropy = -100.62136771 energy(sigma->0) = -100.60643167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8545564E+01 (-0.3053775E+01)
number of electron 49.9999854 magnetization
augmentation part 2.1254490 magnetization
Broyden mixing:
rms(total) = 0.11818E+01 rms(broyden)= 0.11814E+01
rms(prec ) = 0.13131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
1.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3033.59424446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16344837
PAW double counting = 3145.26665969 -3083.63884909
entropy T*S EENTRO = 0.01827570
eigenvalues EBANDS = -638.12027886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.05340013 eV
energy without entropy = -92.07167583 energy(sigma->0) = -92.05949203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8338885E+00 (-0.1717200E+00)
number of electron 49.9999856 magnetization
augmentation part 2.0370659 magnetization
Broyden mixing:
rms(total) = 0.48062E+00 rms(broyden)= 0.48055E+00
rms(prec ) = 0.58541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1206 1.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3060.27395165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.29197320
PAW double counting = 4844.08976849 -4782.58412443
entropy T*S EENTRO = 0.01552544
eigenvalues EBANDS = -612.61029123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21951167 eV
energy without entropy = -91.23503711 energy(sigma->0) = -91.22468682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3776290E+00 (-0.5546470E-01)
number of electron 49.9999856 magnetization
augmentation part 2.0588386 magnetization
Broyden mixing:
rms(total) = 0.16441E+00 rms(broyden)= 0.16439E+00
rms(prec ) = 0.22508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.1857 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3075.89442187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54884665
PAW double counting = 5592.62717498 -5531.12491402
entropy T*S EENTRO = 0.01366309
eigenvalues EBANDS = -597.86381997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84188263 eV
energy without entropy = -90.85554572 energy(sigma->0) = -90.84643700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8725052E-01 (-0.1272296E-01)
number of electron 49.9999856 magnetization
augmentation part 2.0598892 magnetization
Broyden mixing:
rms(total) = 0.42159E-01 rms(broyden)= 0.42136E-01
rms(prec ) = 0.86662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
2.3834 1.0917 1.0917 1.5562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3092.11818034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55289444
PAW double counting = 5889.66100411 -5828.21540702
entropy T*S EENTRO = 0.01319600
eigenvalues EBANDS = -582.49972782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75463212 eV
energy without entropy = -90.76782812 energy(sigma->0) = -90.75903078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1003672E-01 (-0.3634050E-02)
number of electron 49.9999856 magnetization
augmentation part 2.0512482 magnetization
Broyden mixing:
rms(total) = 0.28323E-01 rms(broyden)= 0.28314E-01
rms(prec ) = 0.53990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
2.4993 2.4993 0.9467 1.1452 1.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3101.16712734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90669163
PAW double counting = 5906.93878494 -5845.50447953
entropy T*S EENTRO = 0.01324264
eigenvalues EBANDS = -573.78329625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74459539 eV
energy without entropy = -90.75783803 energy(sigma->0) = -90.74900961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.3973232E-02 (-0.8823722E-03)
number of electron 49.9999856 magnetization
augmentation part 2.0565284 magnetization
Broyden mixing:
rms(total) = 0.13747E-01 rms(broyden)= 0.13741E-01
rms(prec ) = 0.29943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6117
2.7077 1.8374 1.8374 0.9669 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3103.88444247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87666378
PAW double counting = 5829.36287035 -5767.88779794
entropy T*S EENTRO = 0.01325922
eigenvalues EBANDS = -571.08071008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74856863 eV
energy without entropy = -90.76182785 energy(sigma->0) = -90.75298837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3028212E-02 (-0.2221252E-03)
number of electron 49.9999856 magnetization
augmentation part 2.0553468 magnetization
Broyden mixing:
rms(total) = 0.81983E-02 rms(broyden)= 0.81972E-02
rms(prec ) = 0.18742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7456
3.4756 2.5145 2.0270 1.1239 1.1239 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3106.60613089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97031784
PAW double counting = 5849.77193260 -5788.29628873
entropy T*S EENTRO = 0.01315612
eigenvalues EBANDS = -568.45617230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75159684 eV
energy without entropy = -90.76475295 energy(sigma->0) = -90.75598221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3741484E-02 (-0.1299951E-03)
number of electron 49.9999856 magnetization
augmentation part 2.0560668 magnetization
Broyden mixing:
rms(total) = 0.65473E-02 rms(broyden)= 0.65461E-02
rms(prec ) = 0.11297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7503
3.6205 2.3653 2.3653 0.9379 1.1341 1.1341 1.2224 1.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3108.14439326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96654732
PAW double counting = 5836.84213347 -5775.35763075
entropy T*S EENTRO = 0.01314620
eigenvalues EBANDS = -566.92672981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75533832 eV
energy without entropy = -90.76848453 energy(sigma->0) = -90.75972039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3614349E-02 (-0.1295985E-03)
number of electron 49.9999856 magnetization
augmentation part 2.0543820 magnetization
Broyden mixing:
rms(total) = 0.44679E-02 rms(broyden)= 0.44634E-02
rms(prec ) = 0.72595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8494
5.1964 2.6581 2.2569 1.3939 1.1121 1.1121 0.8842 1.0157 1.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3109.04928830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98709790
PAW double counting = 5847.57432167 -5786.09521142
entropy T*S EENTRO = 0.01326375
eigenvalues EBANDS = -566.04072479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75895267 eV
energy without entropy = -90.77221642 energy(sigma->0) = -90.76337392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1470599E-02 (-0.2413525E-04)
number of electron 49.9999856 magnetization
augmentation part 2.0542007 magnetization
Broyden mixing:
rms(total) = 0.41003E-02 rms(broyden)= 0.41000E-02
rms(prec ) = 0.58261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8842
5.8688 2.7305 2.3403 1.7812 1.1049 1.1049 0.9349 0.9349 1.0206 1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3109.23908973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98561542
PAW double counting = 5848.56721205 -5787.08799692
entropy T*S EENTRO = 0.01323845
eigenvalues EBANDS = -565.85099106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76042327 eV
energy without entropy = -90.77366171 energy(sigma->0) = -90.76483608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1437277E-02 (-0.3988912E-04)
number of electron 49.9999856 magnetization
augmentation part 2.0547172 magnetization
Broyden mixing:
rms(total) = 0.19657E-02 rms(broyden)= 0.19629E-02
rms(prec ) = 0.29779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9953
6.7855 3.1789 2.6043 1.9805 1.1503 1.1503 1.2158 0.9650 0.8904 1.0138
1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3109.23354319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98016211
PAW double counting = 5847.21342111 -5785.73360094
entropy T*S EENTRO = 0.01320005
eigenvalues EBANDS = -565.85308821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76186055 eV
energy without entropy = -90.77506060 energy(sigma->0) = -90.76626056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7619712E-03 (-0.1216875E-04)
number of electron 49.9999856 magnetization
augmentation part 2.0552195 magnetization
Broyden mixing:
rms(total) = 0.12997E-02 rms(broyden)= 0.12987E-02
rms(prec ) = 0.17329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9712
7.0710 3.4102 2.5605 2.0927 1.3837 1.1340 1.1340 0.9269 0.9858 0.9858
0.9851 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3109.14074667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97336501
PAW double counting = 5845.51310726 -5784.03241602
entropy T*S EENTRO = 0.01322136
eigenvalues EBANDS = -565.94074197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76262252 eV
energy without entropy = -90.77584388 energy(sigma->0) = -90.76702964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2199750E-03 (-0.2383031E-05)
number of electron 49.9999856 magnetization
augmentation part 2.0551943 magnetization
Broyden mixing:
rms(total) = 0.75918E-03 rms(broyden)= 0.75902E-03
rms(prec ) = 0.10036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0440
7.4114 4.0052 2.5474 2.5474 1.7576 1.0092 1.0092 1.1509 1.1509 1.0527
1.0527 0.9388 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3109.11630555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97201350
PAW double counting = 5845.19438297 -5783.71368383
entropy T*S EENTRO = 0.01322305
eigenvalues EBANDS = -565.96406115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76284249 eV
energy without entropy = -90.77606554 energy(sigma->0) = -90.76725018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.1573425E-03 (-0.2132113E-05)
number of electron 49.9999856 magnetization
augmentation part 2.0550381 magnetization
Broyden mixing:
rms(total) = 0.29478E-03 rms(broyden)= 0.29449E-03
rms(prec ) = 0.41574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9982
7.5797 4.1808 2.6097 2.4145 1.8300 1.0329 1.0329 1.1057 1.1057 1.1051
1.1051 1.0352 0.9589 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3109.09911754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97169532
PAW double counting = 5845.49171434 -5784.01111338
entropy T*S EENTRO = 0.01322429
eigenvalues EBANDS = -565.98099138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76299983 eV
energy without entropy = -90.77622412 energy(sigma->0) = -90.76740793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2028237E-04 (-0.1890889E-06)
number of electron 49.9999856 magnetization
augmentation part 2.0550011 magnetization
Broyden mixing:
rms(total) = 0.15213E-03 rms(broyden)= 0.15207E-03
rms(prec ) = 0.24266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0861
7.8058 4.7027 2.7352 2.7352 2.2219 1.8058 1.0036 1.0036 1.1761 1.1761
1.0869 1.0869 0.9076 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3109.10702091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97226033
PAW double counting = 5845.77542881 -5784.29486510
entropy T*S EENTRO = 0.01322288
eigenvalues EBANDS = -565.97363464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76302012 eV
energy without entropy = -90.77624300 energy(sigma->0) = -90.76742775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.3273260E-04 (-0.5167667E-06)
number of electron 49.9999856 magnetization
augmentation part 2.0549842 magnetization
Broyden mixing:
rms(total) = 0.19574E-03 rms(broyden)= 0.19564E-03
rms(prec ) = 0.25411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0371
7.8954 4.9078 2.9570 2.5247 2.0392 1.8423 1.1288 1.1288 1.0213 1.0213
1.1424 1.1424 0.9784 0.9784 0.9429 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3109.11343515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97261499
PAW double counting = 5845.77583449 -5784.29531052
entropy T*S EENTRO = 0.01322261
eigenvalues EBANDS = -565.96756777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76305285 eV
energy without entropy = -90.77627546 energy(sigma->0) = -90.76746038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1167936E-05 (-0.8301486E-07)
number of electron 49.9999856 magnetization
augmentation part 2.0549842 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.21643732
-Hartree energ DENC = -3109.11685360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97275499
PAW double counting = 5845.87833236 -5784.39785735
entropy T*S EENTRO = 0.01322394
eigenvalues EBANDS = -565.96424287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76305402 eV
energy without entropy = -90.77627796 energy(sigma->0) = -90.76746200
--------------------------------------------------------------------------------------------------------
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 -79.6603 2 -79.6720 3 -79.7342 4 -79.6318 5 -93.1464
6 -93.0102 7 -93.1832 8 -93.2844 9 -39.6222 10 -39.6467
11 -39.6163 12 -39.5761 13 -39.8376 14 -39.7007 15 -40.6206
16 -39.7243 17 -39.6727 18 -40.7481
E-fermi : -5.6492 XC(G=0): -2.5622 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3069 2.00000
2 -23.8076 2.00000
3 -23.7051 2.00000
4 -23.1884 2.00000
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band No. band energies occupation
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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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-16.755 20.559 0.054 0.028 -0.006 -0.068 -0.035 0.008
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-0.022 0.028 0.009 -10.237 0.054 -0.012 12.644 -0.073
0.005 -0.006 -0.043 0.054 -10.345 0.057 -0.073 12.788
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0.027 -0.035 -0.012 12.644 -0.073 0.016 -15.536 0.098
-0.006 0.008 0.057 -0.073 12.788 -0.076 0.098 -15.729
total augmentation occupancy for first ion, spin component: 1
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0.148 0.138 2.274 -0.028 0.090 0.285 -0.014 0.059
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-0.007 -0.003 0.059 -0.073 0.420 0.017 -0.020 0.079
------------------------ 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 336.90093 1299.91699 -495.60361 -88.15245 -83.03123 -625.95209
Hartree 991.14083 1731.14632 386.82143 -63.18984 -61.74854 -416.21768
E(xc) -204.41850 -203.92871 -205.10129 -0.06534 0.02262 -0.47690
Local -1900.78411 -3589.65787 -486.05030 150.66519 144.62291 1025.35515
n-local 15.28354 14.13768 15.29228 0.60175 -0.70731 0.03451
augment 7.28551 7.02421 8.03129 -0.04266 0.06957 0.58985
Kinetic 741.88221 735.01796 765.75309 -1.57016 1.07050 17.53184
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1765510 1.1896420 -3.3240653 -1.7534948 0.2985198 0.8646907
in kB -8.2937526 1.9060175 -5.3257421 -2.8094096 0.4782816 1.3853878
external PRESSURE = -3.9044924 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.192E+03 0.717E+02 0.478E+02 -.210E+03 -.806E+02 -.221E+01 0.173E+02 0.893E+01 0.264E-04 -.810E-03 -.245E-03
-.173E+03 -.619E+02 0.641E+02 0.184E+03 0.669E+02 -.628E+02 -.106E+02 -.510E+01 -.128E+01 -.247E-04 0.114E-03 -.124E-03
0.102E+03 0.694E+02 -.182E+03 -.103E+03 -.758E+02 0.200E+03 0.153E+01 0.621E+01 -.175E+02 -.111E-03 -.101E-03 0.179E-03
0.150E+03 -.118E+03 0.854E+02 -.168E+03 0.122E+03 -.103E+03 0.187E+02 -.400E+01 0.176E+02 -.367E-03 0.343E-03 -.345E-03
0.107E+03 0.148E+03 -.844E+01 -.109E+03 -.151E+03 0.858E+01 0.206E+01 0.303E+01 -.118E+00 0.263E-03 0.188E-03 0.856E-04
-.171E+03 0.783E+02 0.482E+02 0.174E+03 -.788E+02 -.488E+02 -.308E+01 0.410E+00 0.619E+00 -.267E-03 -.499E-03 0.239E-04
0.968E+02 -.923E+02 -.143E+03 -.968E+02 0.940E+02 0.146E+03 0.195E+00 -.168E+01 -.293E+01 0.877E-04 -.232E-03 -.163E-03
-.518E+02 -.157E+03 0.756E+02 0.565E+02 0.159E+03 -.784E+02 -.499E+01 -.167E+01 0.279E+01 -.415E-03 0.263E-03 0.429E-04
0.762E+01 0.410E+02 -.315E+02 -.754E+01 -.435E+02 0.336E+02 -.159E+00 0.246E+01 -.207E+01 0.126E-04 -.571E-04 0.211E-04
0.420E+02 0.200E+02 0.299E+02 -.442E+02 -.203E+02 -.320E+02 0.227E+01 0.328E+00 0.214E+01 -.201E-05 -.207E-04 -.157E-04
-.298E+02 0.173E+02 0.448E+02 0.310E+02 -.182E+02 -.479E+02 -.117E+01 0.709E+00 0.294E+01 0.218E-04 -.619E-04 -.705E-04
-.449E+02 0.142E+02 -.273E+02 0.472E+02 -.147E+02 0.297E+02 -.219E+01 0.473E+00 -.230E+01 0.308E-04 -.373E-04 0.401E-04
0.472E+02 -.158E+02 -.230E+02 -.503E+02 0.165E+02 0.236E+02 0.303E+01 -.564E+00 -.884E+00 -.178E-04 0.298E-05 0.455E-04
-.150E+02 -.259E+02 -.480E+02 0.170E+02 0.272E+02 0.502E+02 -.191E+01 -.141E+01 -.210E+01 0.113E-04 0.494E-04 0.534E-04
-.134E+02 -.342E+02 -.555E+01 0.171E+02 0.368E+02 0.639E+01 -.419E+01 -.223E+01 -.910E+00 0.238E-05 0.285E-04 0.373E-05
-.160E+01 -.249E+02 0.498E+02 0.110E+01 0.258E+02 -.527E+02 0.247E+00 -.988E+00 0.301E+01 -.641E-05 0.731E-04 -.525E-04
-.358E+02 -.378E+02 -.131E+02 0.373E+02 0.397E+02 0.147E+02 -.213E+01 -.183E+01 -.131E+01 -.391E-04 0.844E-04 -.253E-05
0.305E+02 -.253E+02 0.490E+01 -.345E+02 0.238E+02 -.562E+01 0.438E+01 0.213E+01 0.775E+00 0.105E-04 -.136E-04 0.842E-05
-----------------------------------------------------------------------------------------------
0.137E+00 -.136E+02 -.734E+01 -.497E-13 -.142E-13 -.346E-13 -.122E+00 0.135E+02 0.735E+01 -.783E-03 -.686E-03 -.514E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76164 2.24141 4.86444 -0.229908 0.038385 0.028107
5.70579 4.74482 4.52919 0.036264 -0.098667 -0.070276
3.05366 3.54598 6.56892 0.075631 -0.247983 0.002756
3.29158 5.75904 5.07258 0.793123 -0.062464 -0.040619
3.31905 2.19796 5.65914 0.052771 -0.077802 0.019954
6.07710 3.16602 4.54457 0.120132 -0.173784 -0.011772
2.86009 5.17120 6.56756 0.203010 0.066070 -0.154647
4.84067 6.12284 4.46309 -0.324673 -0.212608 -0.037502
3.38183 1.05969 6.60753 -0.079655 -0.061543 0.007718
2.23388 2.04614 4.64132 0.080650 0.029768 0.096791
6.60573 2.82753 3.20880 0.032029 -0.189524 -0.171833
7.08603 2.94448 5.60471 0.109574 -0.044172 0.106047
1.45000 5.44836 6.94492 -0.049353 0.112945 -0.286694
3.76492 5.81883 7.55314 0.086424 -0.104452 0.139616
3.92247 8.16960 5.20833 -0.523745 0.340809 -0.066167
4.69511 6.58259 3.05279 -0.254510 -0.063015 0.106445
5.80646 7.04778 5.14245 -0.565278 0.090429 0.275945
3.24486 7.83089 5.07707 0.437515 0.657608 0.056131
-----------------------------------------------------------------------------------
total drift: 0.013686 -0.013171 0.008438
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7630540177 eV
energy without entropy= -90.7762779604 energy(sigma->0) = -90.76746200
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.233 2.998 0.004 4.235
3 1.236 2.976 0.005 4.216
4 1.244 2.936 0.006 4.186
5 0.672 0.950 0.302 1.924
6 0.673 0.971 0.321 1.965
7 0.674 0.959 0.301 1.934
8 0.671 0.932 0.289 1.893
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.707
User time (sec): 156.939
System time (sec): 0.768
Elapsed time (sec): 157.852
Maximum memory used (kb): 892672.
Average memory used (kb): N/A
Minor page faults: 164513
Major page faults: 0
Voluntary context switches: 2438