./iterations/neb0_image08_iter77_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 00:04:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.218 0.489- 5 1.64 6 1.65
2 0.557 0.459 0.401- 6 1.64 8 1.64
3 0.330 0.354 0.676- 7 1.64 5 1.65
4 0.367 0.586 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.515 0.675- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.101 0.665- 5 1.48
10 0.218 0.226 0.485- 5 1.49
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.316 0.559- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.573 0.800- 7 1.49
15 0.333 0.840 0.416- 18 0.75
16 0.472 0.684 0.333- 8 1.48
17 0.607 0.670 0.539- 8 1.49
18 0.316 0.817 0.485- 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)
0.471681080 0.217952930 0.489057550
0.556920700 0.458867590 0.401367920
0.330248250 0.353833520 0.675848130
0.367317210 0.585660120 0.543555480
0.333967540 0.221022550 0.578014280
0.602205750 0.307371660 0.443953900
0.298763990 0.515097770 0.674545180
0.503928540 0.605107770 0.453740660
0.330452900 0.100886870 0.664622680
0.218217420 0.225602920 0.484959400
0.663190990 0.244374600 0.324364730
0.696342640 0.315684650 0.559106040
0.151870430 0.537812890 0.665089350
0.356112110 0.572584610 0.799627560
0.333111720 0.839832270 0.416073710
0.472432700 0.683854740 0.332858580
0.607242560 0.670331470 0.539194290
0.316079580 0.816639060 0.485078530
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)
0.47168108 0.21795293 0.48905755
0.55692070 0.45886759 0.40136792
0.33024825 0.35383352 0.67584813
0.36731721 0.58566012 0.54355548
0.33396754 0.22102255 0.57801428
0.60220575 0.30737166 0.44395390
0.29876399 0.51509777 0.67454518
0.50392854 0.60510777 0.45374066
0.33045290 0.10088687 0.66462268
0.21821742 0.22560292 0.48495940
0.66319099 0.24437460 0.32436473
0.69634264 0.31568465 0.55910604
0.15187043 0.53781289 0.66508935
0.35611211 0.57258461 0.79962756
0.33311172 0.83983227 0.41607371
0.47243270 0.68385474 0.33285858
0.60724256 0.67033147 0.53919429
0.31607958 0.81663906 0.48507853
position of ions in cartesian coordinates (Angst):
4.71681080 2.17952930 4.89057550
5.56920700 4.58867590 4.01367920
3.30248250 3.53833520 6.75848130
3.67317210 5.85660120 5.43555480
3.33967540 2.21022550 5.78014280
6.02205750 3.07371660 4.43953900
2.98763990 5.15097770 6.74545180
5.03928540 6.05107770 4.53740660
3.30452900 1.00886870 6.64622680
2.18217420 2.25602920 4.84959400
6.63190990 2.44374600 3.24364730
6.96342640 3.15684650 5.59106040
1.51870430 5.37812890 6.65089350
3.56112110 5.72584610 7.99627560
3.33111720 8.39832270 4.16073710
4.72432700 6.83854740 3.32858580
6.07242560 6.70331470 5.39194290
3.16079580 8.16639060 4.85078530
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4069 (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) : 0.3765502E+03 (-0.1428386E+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 = 1104.12342652
-Hartree energ DENC = -2894.22547589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25688353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00609638
eigenvalues EBANDS = -266.33554284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.55020570 eV
energy without entropy = 376.54410932 energy(sigma->0) = 376.54817357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3727141E+03 (-0.3592163E+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 = 1104.12342652
-Hartree energ DENC = -2894.22547589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25688353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00474656
eigenvalues EBANDS = -639.04829853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.83610020 eV
energy without entropy = 3.83135363 energy(sigma->0) = 3.83451801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1006787E+03 (-0.1003463E+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 = 1104.12342652
-Hartree energ DENC = -2894.22547589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25688353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01561413
eigenvalues EBANDS = -739.73791392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.84264763 eV
energy without entropy = -96.85826176 energy(sigma->0) = -96.84785234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4302430E+01 (-0.4292655E+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 = 1104.12342652
-Hartree energ DENC = -2894.22547589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25688353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02078319
eigenvalues EBANDS = -744.04551278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14507743 eV
energy without entropy = -101.16586062 energy(sigma->0) = -101.15200516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8408007E-01 (-0.8404468E-01)
number of electron 49.9999991 magnetization
augmentation part 2.6986231 magnetization
Broyden mixing:
rms(total) = 0.22762E+01 rms(broyden)= 0.22753E+01
rms(prec ) = 0.27781E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -2894.22547589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25688353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02036891
eigenvalues EBANDS = -744.12917857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22915750 eV
energy without entropy = -101.24952641 energy(sigma->0) = -101.23594713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8646583E+01 (-0.3081929E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1311482 magnetization
Broyden mixing:
rms(total) = 0.11921E+01 rms(broyden)= 0.11918E+01
rms(prec ) = 0.13248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
1.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -2996.25140920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06378030
PAW double counting = 3166.18506219 -3104.57820745
entropy T*S EENTRO = 0.01924442
eigenvalues EBANDS = -638.77962239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58257441 eV
energy without entropy = -92.60181883 energy(sigma->0) = -92.58898922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8729005E+00 (-0.1694001E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0445383 magnetization
Broyden mixing:
rms(total) = 0.48134E+00 rms(broyden)= 0.48127E+00
rms(prec ) = 0.58588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.1121 1.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3023.09552089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24632867
PAW double counting = 4900.00198327 -4838.52499683
entropy T*S EENTRO = 0.01687456
eigenvalues EBANDS = -613.11292041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70967391 eV
energy without entropy = -91.72654847 energy(sigma->0) = -91.71529876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3808587E+00 (-0.5557343E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0639100 magnetization
Broyden mixing:
rms(total) = 0.16255E+00 rms(broyden)= 0.16254E+00
rms(prec ) = 0.22245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
2.1914 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3038.95911562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54780300
PAW double counting = 5677.45507939 -5615.99003424
entropy T*S EENTRO = 0.01530235
eigenvalues EBANDS = -598.15642783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32881523 eV
energy without entropy = -91.34411758 energy(sigma->0) = -91.33391601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8354356E-01 (-0.1303164E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0660675 magnetization
Broyden mixing:
rms(total) = 0.42612E-01 rms(broyden)= 0.42589E-01
rms(prec ) = 0.86750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
2.4672 1.0967 1.0967 1.7242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3054.82721857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54414058
PAW double counting = 5983.27088041 -5921.85931612
entropy T*S EENTRO = 0.01523809
eigenvalues EBANDS = -583.14757379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24527167 eV
energy without entropy = -91.26050976 energy(sigma->0) = -91.25035103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9432666E-02 (-0.4795568E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0551420 magnetization
Broyden mixing:
rms(total) = 0.31055E-01 rms(broyden)= 0.31042E-01
rms(prec ) = 0.53991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
2.5050 2.5050 0.9478 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3065.23952923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95081625
PAW double counting = 5997.90968523 -5936.51359962
entropy T*S EENTRO = 0.01562956
eigenvalues EBANDS = -573.11741891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23583901 eV
energy without entropy = -91.25146856 energy(sigma->0) = -91.24104886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4791947E-02 (-0.1471348E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0630765 magnetization
Broyden mixing:
rms(total) = 0.16039E-01 rms(broyden)= 0.16030E-01
rms(prec ) = 0.30790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
2.8368 2.0175 2.0175 0.9402 1.1485 1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3066.33877390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83903225
PAW double counting = 5905.83909815 -5844.39280308
entropy T*S EENTRO = 0.01554032
eigenvalues EBANDS = -571.96130241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24063095 eV
energy without entropy = -91.25617127 energy(sigma->0) = -91.24581106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2923533E-02 (-0.3286056E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0638434 magnetization
Broyden mixing:
rms(total) = 0.13162E-01 rms(broyden)= 0.13161E-01
rms(prec ) = 0.20921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8019
3.7059 2.6077 1.9724 0.9735 1.0533 1.1501 1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3069.35750351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94008356
PAW double counting = 5928.47973683 -5867.03030667
entropy T*S EENTRO = 0.01548268
eigenvalues EBANDS = -569.04962510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24355449 eV
energy without entropy = -91.25903717 energy(sigma->0) = -91.24871538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.3850513E-02 (-0.2219489E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0600898 magnetization
Broyden mixing:
rms(total) = 0.47733E-02 rms(broyden)= 0.47673E-02
rms(prec ) = 0.90037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8628
4.4900 2.5562 2.1840 1.4006 0.9684 1.0029 1.1502 1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3071.05317999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96383107
PAW double counting = 5933.42849285 -5871.98324341
entropy T*S EENTRO = 0.01555146
eigenvalues EBANDS = -567.37743471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24740500 eV
energy without entropy = -91.26295645 energy(sigma->0) = -91.25258882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3100083E-02 (-0.5036791E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0598696 magnetization
Broyden mixing:
rms(total) = 0.38789E-02 rms(broyden)= 0.38777E-02
rms(prec ) = 0.59647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9797
5.7277 2.7169 2.4484 1.6649 0.9148 1.0815 1.0815 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3071.65796846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97295882
PAW double counting = 5939.99660789 -5878.55202078
entropy T*S EENTRO = 0.01556448
eigenvalues EBANDS = -566.78422474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25050508 eV
energy without entropy = -91.26606956 energy(sigma->0) = -91.25569324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2131792E-02 (-0.1881321E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0595877 magnetization
Broyden mixing:
rms(total) = 0.36464E-02 rms(broyden)= 0.36462E-02
rms(prec ) = 0.48513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0202
6.3977 2.8169 2.4348 2.0099 1.1907 1.1907 0.9503 0.9503 1.1305 1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3071.89193247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97614603
PAW double counting = 5940.26801921 -5878.82523986
entropy T*S EENTRO = 0.01554702
eigenvalues EBANDS = -566.55375451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25263687 eV
energy without entropy = -91.26818389 energy(sigma->0) = -91.25781921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1047432E-02 (-0.3569298E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0611323 magnetization
Broyden mixing:
rms(total) = 0.22185E-02 rms(broyden)= 0.22161E-02
rms(prec ) = 0.29201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
6.8683 3.1800 2.5440 2.0131 0.9362 0.9362 1.1569 1.1481 1.1481 1.0789
1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3071.63873671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95769268
PAW double counting = 5930.66145453 -5869.21487444
entropy T*S EENTRO = 0.01551542
eigenvalues EBANDS = -566.79331352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25368431 eV
energy without entropy = -91.26919973 energy(sigma->0) = -91.25885611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2586055E-03 (-0.4316748E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0609818 magnetization
Broyden mixing:
rms(total) = 0.14597E-02 rms(broyden)= 0.14595E-02
rms(prec ) = 0.18565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0516
7.1807 3.5748 2.6364 2.2342 1.6783 1.2196 1.2196 1.1208 1.1208 0.9133
0.9133 0.8076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3071.67135537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95952951
PAW double counting = 5932.67177573 -5871.22610835
entropy T*S EENTRO = 0.01553482
eigenvalues EBANDS = -566.76189697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25394291 eV
energy without entropy = -91.26947773 energy(sigma->0) = -91.25912119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2624588E-03 (-0.5797124E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0606846 magnetization
Broyden mixing:
rms(total) = 0.10441E-02 rms(broyden)= 0.10435E-02
rms(prec ) = 0.13189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0291
7.3849 4.1114 2.5071 2.5071 1.8300 1.1327 1.1327 1.0511 1.0511 0.9176
0.9176 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3071.65131637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95913081
PAW double counting = 5933.54610775 -5872.10067406
entropy T*S EENTRO = 0.01554322
eigenvalues EBANDS = -566.78157443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25420537 eV
energy without entropy = -91.26974859 energy(sigma->0) = -91.25938644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3719914E-04 (-0.7065401E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0606446 magnetization
Broyden mixing:
rms(total) = 0.47696E-03 rms(broyden)= 0.47681E-03
rms(prec ) = 0.59938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0101
7.5740 4.2600 2.6675 2.4340 1.8813 1.0816 1.0816 1.1509 1.1509 1.0512
1.0512 0.9262 0.9156 0.9156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3071.64137843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95875552
PAW double counting = 5933.38563953 -5871.94023496
entropy T*S EENTRO = 0.01553275
eigenvalues EBANDS = -566.79113470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25424257 eV
energy without entropy = -91.26977532 energy(sigma->0) = -91.25942015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3472806E-04 (-0.1265336E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0606170 magnetization
Broyden mixing:
rms(total) = 0.40424E-03 rms(broyden)= 0.40383E-03
rms(prec ) = 0.51281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0073
7.7635 4.5485 2.6283 2.6283 1.7669 1.7669 0.9606 0.9606 1.1248 1.1248
1.0819 1.0819 0.9312 0.9312 0.8099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3071.64630893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95917091
PAW double counting = 5933.76441157 -5872.31909393
entropy T*S EENTRO = 0.01552784
eigenvalues EBANDS = -566.78656248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25427730 eV
energy without entropy = -91.26980513 energy(sigma->0) = -91.25945324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.2113833E-04 (-0.2785902E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0606060 magnetization
Broyden mixing:
rms(total) = 0.34750E-03 rms(broyden)= 0.34748E-03
rms(prec ) = 0.44069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0234
7.9284 4.8562 2.9263 2.5186 2.0522 2.0522 1.0093 1.0093 1.1457 1.1457
1.0674 1.0674 0.9377 0.9377 0.8600 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3071.64974329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95937981
PAW double counting = 5934.29189217 -5872.84670253
entropy T*S EENTRO = 0.01552961
eigenvalues EBANDS = -566.78323194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25429844 eV
energy without entropy = -91.26982805 energy(sigma->0) = -91.25947497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.7537977E-05 (-0.1979161E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0606060 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.12342652
-Hartree energ DENC = -3071.65654637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95980762
PAW double counting = 5934.66126636 -5873.21620012
entropy T*S EENTRO = 0.01553351
eigenvalues EBANDS = -566.77674469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25430597 eV
energy without entropy = -91.26983948 energy(sigma->0) = -91.25948381
--------------------------------------------------------------------------------------------------------
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 -79.6812 2 -79.7072 3 -79.7107 4 -79.7326 5 -93.1227
6 -93.1164 7 -93.1407 8 -93.1451 9 -39.7071 10 -39.6596
11 -39.7073 12 -39.6443 13 -39.6697 14 -39.6739 15 -40.3783
16 -39.7369 17 -39.7053 18 -40.4017
E-fermi : -5.7481 XC(G=0): -2.5812 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3432 2.00000
2 -23.8087 2.00000
3 -23.8014 2.00000
4 -23.2463 2.00000
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band No. band energies occupation
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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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-16.759 20.565 0.055 0.027 -0.005 -0.070 -0.034 0.007
-0.043 0.055 -10.248 0.012 -0.038 12.659 -0.016 0.050
-0.021 0.027 0.012 -10.251 0.063 -0.016 12.663 -0.084
0.004 -0.005 -0.038 0.063 -10.342 0.050 -0.084 12.785
0.055 -0.070 12.659 -0.016 0.050 -15.557 0.021 -0.068
0.027 -0.034 -0.016 12.663 -0.084 0.021 -15.561 0.113
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total augmentation occupancy for first ion, spin component: 1
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0.152 0.141 2.269 -0.027 0.075 0.282 -0.017 0.052
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-0.006 -0.003 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ 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 71.28170 1254.23640 -221.39681 -72.69901 -53.63875 -723.89673
Hartree 785.25133 1704.79219 581.59956 -55.90562 -37.93550 -470.50492
E(xc) -204.76666 -204.16358 -204.84230 -0.07151 -0.06650 -0.62596
Local -1437.48955 -3519.95069 -944.47553 128.13869 88.83558 1170.38793
n-local 15.14883 14.72493 15.23560 0.02856 0.03955 0.54224
augment 7.63223 6.95988 7.81409 0.01136 0.04852 0.77350
Kinetic 753.00528 734.46253 755.69032 -0.10980 2.34500 23.09825
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4037717 -1.4052834 -2.8420180 -0.6073330 -0.3720960 -0.2256906
in kB -3.8512684 -2.2515132 -4.5534169 -0.9730552 -0.5961637 -0.3615964
external PRESSURE = -3.5520662 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
-----------------------------------------------------------------------------------------------
-.369E+02 0.194E+03 0.651E+02 0.386E+02 -.211E+03 -.739E+02 -.158E+01 0.177E+02 0.873E+01 0.780E-04 0.722E-04 0.133E-03
-.117E+03 -.431E+02 0.170E+03 0.119E+03 0.444E+02 -.190E+03 -.120E+01 -.112E+01 0.191E+02 0.946E-04 0.161E-03 -.498E-03
0.681E+02 0.637E+02 -.194E+03 -.627E+02 -.697E+02 0.213E+03 -.542E+01 0.588E+01 -.191E+02 0.267E-04 -.630E-04 0.688E-03
0.971E+02 -.152E+03 0.130E+02 -.110E+03 0.162E+03 -.215E+02 0.132E+02 -.984E+01 0.842E+01 0.160E-03 0.943E-04 0.110E-03
0.118E+03 0.140E+03 -.163E+02 -.121E+03 -.143E+03 0.159E+02 0.263E+01 0.222E+01 0.431E+00 0.117E-04 0.483E-03 0.486E-03
-.171E+03 0.769E+02 0.394E+02 0.175E+03 -.774E+02 -.391E+02 -.327E+01 0.448E+00 -.183E+00 -.196E-03 0.541E-03 -.173E-03
0.109E+03 -.860E+02 -.138E+03 -.111E+03 0.875E+02 0.140E+03 0.156E+01 -.143E+01 -.192E+01 0.207E-03 -.618E-03 0.634E-04
-.810E+02 -.154E+03 0.562E+02 0.828E+02 0.157E+03 -.570E+02 -.181E+01 -.277E+01 0.890E+00 0.981E-04 -.521E-03 -.166E-03
0.109E+02 0.416E+02 -.292E+02 -.110E+02 -.443E+02 0.311E+02 0.771E-01 0.262E+01 -.189E+01 -.264E-04 -.150E-04 0.521E-04
0.462E+02 0.148E+02 0.270E+02 -.488E+02 -.147E+02 -.290E+02 0.247E+01 -.890E-01 0.200E+01 -.286E-04 0.974E-05 0.304E-04
-.315E+02 0.243E+02 0.392E+02 0.328E+02 -.257E+02 -.418E+02 -.132E+01 0.136E+01 0.262E+01 0.183E-04 0.107E-04 -.541E-04
-.457E+02 0.696E+01 -.295E+02 0.478E+02 -.681E+01 0.320E+02 -.199E+01 -.173E+00 -.244E+01 0.253E-04 0.323E-04 0.287E-04
0.516E+02 -.143E+02 -.105E+02 -.547E+02 0.148E+02 0.103E+02 0.313E+01 -.484E+00 0.205E+00 -.232E-04 -.389E-04 0.599E-04
-.608E+01 -.237E+02 -.489E+02 0.728E+01 0.249E+02 0.515E+02 -.121E+01 -.122E+01 -.266E+01 0.125E-04 -.157E-04 0.456E-04
0.641E+01 -.201E+02 0.298E+02 -.531E+01 0.219E+02 -.346E+02 -.114E+01 -.157E+01 0.472E+01 0.305E-04 0.185E-04 0.425E-04
0.571E+00 -.321E+02 0.435E+02 -.126E+01 0.338E+02 -.462E+02 0.697E+00 -.174E+01 0.269E+01 0.309E-04 0.415E-05 -.309E-04
-.401E+02 -.322E+02 -.198E+02 0.423E+02 0.336E+02 0.215E+02 -.217E+01 -.138E+01 -.181E+01 -.666E-05 -.905E-05 -.369E-05
0.182E+02 -.142E+02 -.126E+02 -.195E+02 0.127E+02 0.174E+02 0.120E+01 0.162E+01 -.471E+01 0.413E-04 0.386E-04 0.452E-05
-----------------------------------------------------------------------------------------------
-.380E+01 -.101E+02 -.151E+02 0.142E-13 0.373E-13 -.135E-12 0.381E+01 0.101E+02 0.151E+02 0.555E-03 0.185E-03 0.817E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71681 2.17953 4.89058 0.111413 -0.011428 -0.060419
5.56921 4.58868 4.01368 0.066509 0.112674 -0.051117
3.30248 3.53834 6.75848 0.012875 -0.138330 0.006648
3.67317 5.85660 5.43555 0.079900 0.040612 -0.097460
3.33968 2.21023 5.78014 -0.050063 0.061111 0.068902
6.02206 3.07372 4.43954 -0.010043 -0.121801 0.053798
2.98764 5.15098 6.74545 -0.103261 0.029061 0.140844
5.03929 6.05108 4.53741 -0.005207 -0.115282 0.059999
3.30453 1.00887 6.64623 0.018178 -0.043351 0.040127
2.18217 2.25603 4.84959 -0.063678 -0.014222 -0.046701
6.63191 2.44375 3.24365 -0.000661 -0.060680 0.019424
6.96343 3.15685 5.59106 0.051573 -0.025606 -0.001598
1.51870 5.37813 6.65089 0.034378 0.000524 0.004490
3.56112 5.72585 7.99628 -0.020283 -0.034148 -0.055265
3.33112 8.39832 4.16074 -0.046488 0.199380 -0.070298
4.72433 6.83855 3.32859 0.010687 0.007913 -0.057351
6.07243 6.70331 5.39194 0.028176 -0.006630 -0.032797
3.16080 8.16639 4.85079 -0.114006 0.120205 0.078773
-----------------------------------------------------------------------------------
total drift: 0.013103 0.017123 -0.001735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2543059744 eV
energy without entropy= -91.2698394824 energy(sigma->0) = -91.25948381
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.216
2 1.236 2.977 0.005 4.219
3 1.238 2.970 0.005 4.212
4 1.236 2.978 0.005 4.218
5 0.673 0.959 0.305 1.938
6 0.673 0.960 0.308 1.941
7 0.673 0.959 0.308 1.941
8 0.674 0.958 0.306 1.938
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.17
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 157.667
User time (sec): 156.835
System time (sec): 0.832
Elapsed time (sec): 157.963
Maximum memory used (kb): 885120.
Average memory used (kb): N/A
Minor page faults: 155985
Major page faults: 0
Voluntary context switches: 4160