./iterations/neb0_image05_iter120_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 02:04:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.489- 5 1.63 6 1.66
2 0.535 0.484 0.432- 6 1.63 8 1.70
3 0.322 0.358 0.669- 7 1.62 5 1.66
4 0.327 0.596 0.535- 18 0.98 7 1.69 8 2.18
5 0.331 0.224 0.572- 9 1.49 10 1.51 1 1.63 3 1.66
6 0.594 0.333 0.449- 12 1.49 11 1.49 2 1.63 1 1.66
7 0.284 0.516 0.678- 14 1.48 13 1.48 3 1.62 4 1.69
8 0.509 0.652 0.428- 16 1.50 17 1.51 15 1.56 2 1.70 4 2.18
9 0.330 0.104 0.661- 5 1.49
10 0.212 0.225 0.478- 5 1.51
11 0.650 0.277 0.324- 6 1.49
12 0.696 0.328 0.557- 6 1.49
13 0.138 0.534 0.690- 7 1.48
14 0.360 0.578 0.788- 7 1.48
15 0.416 0.775 0.445- 8 1.56
16 0.523 0.674 0.281- 8 1.50
17 0.614 0.697 0.527- 8 1.51
18 0.299 0.690 0.529- 4 0.98
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)
0.471437510 0.227538940 0.488542980
0.534864800 0.483756380 0.432056090
0.322176510 0.358179370 0.669309110
0.327023130 0.595749470 0.534511110
0.330875230 0.224363850 0.571741020
0.593738170 0.333046900 0.449493420
0.284289480 0.515546320 0.677573470
0.509036480 0.651572330 0.428353450
0.329543680 0.104152030 0.660519550
0.212412040 0.224617670 0.478478980
0.649864700 0.277470230 0.323642900
0.695699230 0.328274120 0.557418040
0.137605410 0.533601630 0.689526990
0.360254080 0.577855730 0.788351700
0.415522510 0.775146780 0.445083630
0.522877230 0.674345480 0.280641030
0.613910830 0.697448910 0.526749660
0.298955050 0.689851790 0.529064870
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)
0.47143751 0.22753894 0.48854298
0.53486480 0.48375638 0.43205609
0.32217651 0.35817937 0.66930911
0.32702313 0.59574947 0.53451111
0.33087523 0.22436385 0.57174102
0.59373817 0.33304690 0.44949342
0.28428948 0.51554632 0.67757347
0.50903648 0.65157233 0.42835345
0.32954368 0.10415203 0.66051955
0.21241204 0.22461767 0.47847898
0.64986470 0.27747023 0.32364290
0.69569923 0.32827412 0.55741804
0.13760541 0.53360163 0.68952699
0.36025408 0.57785573 0.78835170
0.41552251 0.77514678 0.44508363
0.52287723 0.67434548 0.28064103
0.61391083 0.69744891 0.52674966
0.29895505 0.68985179 0.52906487
position of ions in cartesian coordinates (Angst):
4.71437510 2.27538940 4.88542980
5.34864800 4.83756380 4.32056090
3.22176510 3.58179370 6.69309110
3.27023130 5.95749470 5.34511110
3.30875230 2.24363850 5.71741020
5.93738170 3.33046900 4.49493420
2.84289480 5.15546320 6.77573470
5.09036480 6.51572330 4.28353450
3.29543680 1.04152030 6.60519550
2.12412040 2.24617670 4.78478980
6.49864700 2.77470230 3.23642900
6.95699230 3.28274120 5.57418040
1.37605410 5.33601630 6.89526990
3.60254080 5.77855730 7.88351700
4.15522510 7.75146780 4.45083630
5.22877230 6.74345480 2.80641030
6.13910830 6.97448910 5.26749660
2.98955050 6.89851790 5.29064870
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1349
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3718813E+03 (-0.1429834E+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 = 1115.25009855
-Hartree energ DENC = -2909.51450047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42221729
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00030621
eigenvalues EBANDS = -267.00102839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.88129876 eV
energy without entropy = 371.88160497 energy(sigma->0) = 371.88140083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3670802E+03 (-0.3546477E+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 = 1115.25009855
-Hartree energ DENC = -2909.51450047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42221729
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00337590
eigenvalues EBANDS = -634.08491348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.80109578 eV
energy without entropy = 4.79771988 energy(sigma->0) = 4.79997048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9882388E+02 (-0.9844266E+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 = 1115.25009855
-Hartree energ DENC = -2909.51450047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42221729
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01187140
eigenvalues EBANDS = -732.91728438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.02277962 eV
energy without entropy = -94.03465101 energy(sigma->0) = -94.02673675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4821546E+01 (-0.4807770E+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 = 1115.25009855
-Hartree energ DENC = -2909.51450047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42221729
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -737.73855616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84432571 eV
energy without entropy = -98.85592280 energy(sigma->0) = -98.84819141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1021133E+00 (-0.1020598E+00)
number of electron 50.0000012 magnetization
augmentation part 2.6605293 magnetization
Broyden mixing:
rms(total) = 0.21845E+01 rms(broyden)= 0.21835E+01
rms(prec ) = 0.26893E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -2909.51450047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42221729
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159704
eigenvalues EBANDS = -737.84066945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.94643904 eV
energy without entropy = -98.95803609 energy(sigma->0) = -98.95030472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8358004E+01 (-0.2887158E+01)
number of electron 50.0000012 magnetization
augmentation part 2.1108888 magnetization
Broyden mixing:
rms(total) = 0.11212E+01 rms(broyden)= 0.11208E+01
rms(prec ) = 0.12613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3008.54571808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93651436
PAW double counting = 3053.68064522 -2992.01153025
entropy T*S EENTRO = 0.01680801
eigenvalues EBANDS = -635.55040357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58843455 eV
energy without entropy = -90.60524257 energy(sigma->0) = -90.59403723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8671103E+00 (-0.1783107E+00)
number of electron 50.0000012 magnetization
augmentation part 2.0246162 magnetization
Broyden mixing:
rms(total) = 0.46918E+00 rms(broyden)= 0.46911E+00
rms(prec ) = 0.57843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
1.1328 1.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3034.40578786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01174468
PAW double counting = 4590.21197894 -4528.64451554
entropy T*S EENTRO = 0.01549726
eigenvalues EBANDS = -610.79549148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72132425 eV
energy without entropy = -89.73682150 energy(sigma->0) = -89.72649000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3904855E+00 (-0.6130174E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0448301 magnetization
Broyden mixing:
rms(total) = 0.15726E+00 rms(broyden)= 0.15725E+00
rms(prec ) = 0.22104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
2.1567 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3049.27408937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23715277
PAW double counting = 5269.67785065 -5208.10413552
entropy T*S EENTRO = 0.01236375
eigenvalues EBANDS = -596.76523075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33083873 eV
energy without entropy = -89.34320248 energy(sigma->0) = -89.33495998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8349920E-01 (-0.1297349E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0491484 magnetization
Broyden mixing:
rms(total) = 0.44422E-01 rms(broyden)= 0.44399E-01
rms(prec ) = 0.92269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
2.3825 1.1432 1.1432 1.3316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3064.35539999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17159284
PAW double counting = 5521.04155426 -5459.51157510
entropy T*S EENTRO = 0.01244855
eigenvalues EBANDS = -582.49120985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24733952 eV
energy without entropy = -89.25978807 energy(sigma->0) = -89.25148904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.1117667E-01 (-0.4825577E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0376918 magnetization
Broyden mixing:
rms(total) = 0.33059E-01 rms(broyden)= 0.33046E-01
rms(prec ) = 0.59779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
2.3697 2.3697 0.9126 1.1363 1.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3073.47683363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55350227
PAW double counting = 5572.62391091 -5511.11155714
entropy T*S EENTRO = 0.01343428
eigenvalues EBANDS = -573.72386929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23616286 eV
energy without entropy = -89.24959714 energy(sigma->0) = -89.24064095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2104095E-02 (-0.9461274E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0423175 magnetization
Broyden mixing:
rms(total) = 0.11896E-01 rms(broyden)= 0.11892E-01
rms(prec ) = 0.32687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
2.7379 2.1831 0.9593 1.2017 1.1717 1.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3075.22989243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50082420
PAW double counting = 5510.15167189 -5448.59950838
entropy T*S EENTRO = 0.01347950
eigenvalues EBANDS = -571.96009149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23826695 eV
energy without entropy = -89.25174646 energy(sigma->0) = -89.24276012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.2374918E-02 (-0.3576423E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0434911 magnetization
Broyden mixing:
rms(total) = 0.11745E-01 rms(broyden)= 0.11743E-01
rms(prec ) = 0.23062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
2.7322 2.7322 0.9506 1.2614 1.2614 1.1245 1.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3077.86018844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57836085
PAW double counting = 5513.01646572 -5451.45613186
entropy T*S EENTRO = 0.01362101
eigenvalues EBANDS = -569.41801889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24064187 eV
energy without entropy = -89.25426288 energy(sigma->0) = -89.24518221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.5158472E-02 (-0.1454763E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0426422 magnetization
Broyden mixing:
rms(total) = 0.63924E-02 rms(broyden)= 0.63911E-02
rms(prec ) = 0.12512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7478
4.1127 2.4928 2.1755 1.1162 1.1162 0.9235 1.0227 1.0227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3079.27312788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57567858
PAW double counting = 5501.59768299 -5440.03124578
entropy T*S EENTRO = 0.01410504
eigenvalues EBANDS = -568.01414303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24580034 eV
energy without entropy = -89.25990538 energy(sigma->0) = -89.25050202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2702503E-02 (-0.9222687E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0414790 magnetization
Broyden mixing:
rms(total) = 0.45769E-02 rms(broyden)= 0.45755E-02
rms(prec ) = 0.78919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
4.7812 2.5692 2.3184 1.1705 1.1705 0.9062 1.0774 1.0225 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3080.49601365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61151384
PAW double counting = 5511.68185404 -5450.11691342
entropy T*S EENTRO = 0.01425689
eigenvalues EBANDS = -566.82845029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24850285 eV
energy without entropy = -89.26275974 energy(sigma->0) = -89.25325514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2649099E-02 (-0.4351018E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0414136 magnetization
Broyden mixing:
rms(total) = 0.26370E-02 rms(broyden)= 0.26359E-02
rms(prec ) = 0.45795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8301
5.6786 2.6785 2.2411 1.6376 1.0837 1.0837 1.1043 1.1043 0.9065 0.7827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3080.72784460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60824063
PAW double counting = 5510.37935596 -5448.81575812
entropy T*S EENTRO = 0.01422348
eigenvalues EBANDS = -566.59461904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25115195 eV
energy without entropy = -89.26537543 energy(sigma->0) = -89.25589311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1417054E-02 (-0.1719701E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0420204 magnetization
Broyden mixing:
rms(total) = 0.23404E-02 rms(broyden)= 0.23397E-02
rms(prec ) = 0.34786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9355
6.3323 3.0321 2.4481 2.0692 1.1453 1.1453 0.9316 1.0268 1.0268 1.0666
1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3080.68825687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59866299
PAW double counting = 5508.60578465 -5447.04134774
entropy T*S EENTRO = 0.01421565
eigenvalues EBANDS = -566.62687744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25256900 eV
energy without entropy = -89.26678465 energy(sigma->0) = -89.25730755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.9142516E-03 (-0.1307710E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0421475 magnetization
Broyden mixing:
rms(total) = 0.95127E-03 rms(broyden)= 0.95028E-03
rms(prec ) = 0.15202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
6.6882 3.0822 2.3322 2.3322 1.6039 1.0532 1.0532 1.1189 1.1189 0.8966
0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3080.71645503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59694584
PAW double counting = 5509.93437814 -5448.37032371
entropy T*S EENTRO = 0.01428008
eigenvalues EBANDS = -566.59755831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25348325 eV
energy without entropy = -89.26776333 energy(sigma->0) = -89.25824328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.3558241E-03 (-0.4067377E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0419520 magnetization
Broyden mixing:
rms(total) = 0.79909E-03 rms(broyden)= 0.79874E-03
rms(prec ) = 0.11012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.2114 3.6678 2.5678 2.2193 1.5748 1.0665 1.0665 1.1258 1.1258 0.9262
0.9262 1.0661 1.0661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3080.68496890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59611812
PAW double counting = 5510.79788599 -5449.23389269
entropy T*S EENTRO = 0.01428649
eigenvalues EBANDS = -566.62851782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25383908 eV
energy without entropy = -89.26812556 energy(sigma->0) = -89.25860124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1060724E-03 (-0.1047679E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0419459 magnetization
Broyden mixing:
rms(total) = 0.39603E-03 rms(broyden)= 0.39590E-03
rms(prec ) = 0.56730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0065
7.3313 4.0248 2.5599 2.1671 1.7702 1.7702 1.0671 1.0671 1.1520 1.1520
1.1782 0.9259 0.9628 0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3080.68636340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59596464
PAW double counting = 5510.79458391 -5449.23048540
entropy T*S EENTRO = 0.01427023
eigenvalues EBANDS = -566.62716486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25394515 eV
energy without entropy = -89.26821537 energy(sigma->0) = -89.25870189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 503
total energy-change (2. order) :-0.8450558E-04 (-0.1998093E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0420321 magnetization
Broyden mixing:
rms(total) = 0.59332E-03 rms(broyden)= 0.59289E-03
rms(prec ) = 0.76320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0293
7.6242 4.6180 2.6992 2.6992 1.9861 1.5011 1.0952 1.0952 1.1125 1.1125
1.0723 1.0723 0.8926 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3080.67472096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59545333
PAW double counting = 5510.26314065 -5448.69889276
entropy T*S EENTRO = 0.01425113
eigenvalues EBANDS = -566.63851079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25402965 eV
energy without entropy = -89.26828078 energy(sigma->0) = -89.25878003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2319110E-04 (-0.4276838E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0419766 magnetization
Broyden mixing:
rms(total) = 0.33650E-03 rms(broyden)= 0.33645E-03
rms(prec ) = 0.42957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9781
7.7622 4.6887 2.8239 2.4922 1.9502 1.7394 1.0833 1.0833 1.1245 1.1245
0.9244 0.9244 0.9681 0.9681 0.9965 0.9965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3080.67973613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59588337
PAW double counting = 5510.49362385 -5448.92951251
entropy T*S EENTRO = 0.01426637
eigenvalues EBANDS = -566.63382754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25405284 eV
energy without entropy = -89.26831921 energy(sigma->0) = -89.25880830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2839311E-05 (-0.2713699E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0419766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.25009855
-Hartree energ DENC = -3080.68266519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59600099
PAW double counting = 5510.56462782 -5449.00055261
entropy T*S EENTRO = 0.01427348
eigenvalues EBANDS = -566.63098992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25405568 eV
energy without entropy = -89.26832916 energy(sigma->0) = -89.25881351
--------------------------------------------------------------------------------------------------------
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 -79.4846 2 -79.0942 3 -80.0447 4 -80.8085 5 -93.2282
6 -92.8233 7 -93.6001 8 -92.8079 9 -39.7110 10 -39.6720
11 -39.3378 12 -39.3839 13 -40.1071 14 -40.1109 15 -38.8134
16 -39.0700 17 -39.1755 18 -44.5592
E-fermi : -5.1459 XC(G=0): -2.5983 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2113 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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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
13.646 -16.718 -0.046 -0.024 0.014 0.057 0.030 -0.018
-16.718 20.511 0.058 0.030 -0.018 -0.073 -0.038 0.023
-0.046 0.058 -10.218 0.013 -0.043 12.616 -0.018 0.058
-0.024 0.030 0.013 -10.207 0.056 -0.018 12.601 -0.075
0.014 -0.018 -0.043 0.056 -10.299 0.058 -0.075 12.725
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0.030 -0.038 -0.018 12.601 -0.075 0.024 -15.475 0.101
-0.018 0.023 0.058 -0.075 12.725 -0.078 0.101 -15.642
total augmentation occupancy for first ion, spin component: 1
3.001 0.568 0.159 0.081 -0.051 0.064 0.033 -0.020
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0.159 0.149 2.280 -0.030 0.081 0.292 -0.019 0.059
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-0.020 -0.009 0.059 -0.077 0.403 0.017 -0.022 0.074
------------------------ 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 99.92593 1350.23280 -334.91070 -98.00353 -115.46138 -655.96628
Hartree 848.08704 1708.72168 523.87144 -54.53736 -78.10030 -459.45072
E(xc) -204.12588 -203.12151 -204.45773 -0.02232 -0.19297 -0.60183
Local -1535.18987 -3598.93776 -785.80567 145.65368 189.00215 1099.35122
n-local 13.52537 15.82183 14.69328 -2.81610 1.01404 2.61837
augment 8.05493 5.66480 8.31632 0.84889 0.08108 0.34632
Kinetic 759.47099 709.45869 768.11810 9.56432 3.58634 12.19970
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7184279 -4.6264162 -2.6419103 0.6875713 -0.0710404 -1.5032184
in kB -4.3554035 -7.4123391 -4.2328088 1.1016112 -0.1138192 -2.4084224
external PRESSURE = -5.3335171 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
-----------------------------------------------------------------------------------------------
-.536E+02 0.198E+03 0.713E+02 0.595E+02 -.216E+03 -.809E+02 -.591E+01 0.187E+02 0.967E+01 0.141E-03 -.134E-02 -.674E-03
-.104E+03 -.434E+02 0.109E+03 0.979E+02 0.459E+02 -.113E+03 0.600E+01 -.227E+01 0.371E+01 -.119E-03 0.560E-03 -.433E-03
0.661E+02 0.709E+02 -.187E+03 -.595E+02 -.791E+02 0.204E+03 -.657E+01 0.812E+01 -.171E+02 -.135E-03 -.440E-04 0.245E-03
0.108E+03 -.102E+03 0.438E+02 -.968E+02 0.817E+02 -.638E+02 -.116E+02 0.205E+02 0.201E+02 -.134E-03 0.488E-03 -.485E-03
0.117E+03 0.148E+03 -.102E+02 -.118E+03 -.150E+03 0.941E+01 0.130E+01 0.248E+01 0.709E+00 0.357E-03 -.628E-04 -.218E-03
-.174E+03 0.637E+02 0.474E+02 0.177E+03 -.644E+02 -.479E+02 -.392E+01 0.700E+00 0.355E+00 -.214E-03 -.536E-03 -.160E-03
0.963E+02 -.804E+02 -.144E+03 -.985E+02 0.814E+02 0.147E+03 0.204E+01 -.944E+00 -.347E+01 0.438E-04 0.351E-04 -.228E-04
-.539E+02 -.144E+03 0.611E+02 0.607E+02 0.152E+03 -.646E+02 -.649E+01 -.754E+01 0.361E+01 -.138E-03 0.535E-03 -.236E-03
0.984E+01 0.417E+02 -.284E+02 -.986E+01 -.441E+02 0.302E+02 0.702E-02 0.254E+01 -.187E+01 0.132E-04 -.139E-03 -.140E-04
0.445E+02 0.169E+02 0.272E+02 -.467E+02 -.169E+02 -.290E+02 0.240E+01 0.118E-01 0.190E+01 -.372E-04 -.432E-04 -.908E-04
-.307E+02 0.206E+02 0.419E+02 0.319E+02 -.217E+02 -.446E+02 -.119E+01 0.123E+01 0.268E+01 0.538E-04 -.149E-03 -.108E-03
-.464E+02 0.848E+01 -.270E+02 0.486E+02 -.853E+01 0.294E+02 -.217E+01 0.115E+00 -.229E+01 0.104E-03 -.595E-04 0.246E-04
0.507E+02 -.116E+02 -.177E+02 -.540E+02 0.120E+02 0.181E+02 0.319E+01 -.360E+00 -.252E+00 -.617E-04 0.459E-04 0.326E-04
-.118E+02 -.244E+02 -.482E+02 0.135E+02 0.257E+02 0.508E+02 -.168E+01 -.136E+01 -.244E+01 0.245E-04 0.109E-03 0.990E-04
0.755E+01 -.446E+02 0.117E+02 -.873E+01 0.467E+02 -.117E+02 0.124E+01 -.217E+01 -.100E+00 0.141E-04 0.106E-03 -.540E-04
-.903E+01 -.208E+02 0.465E+02 0.956E+01 0.212E+02 -.494E+02 -.207E+00 -.494E+00 0.295E+01 0.242E-04 0.146E-03 -.882E-04
-.379E+02 -.285E+02 -.205E+02 0.399E+02 0.293E+02 0.221E+02 -.203E+01 -.919E+00 -.195E+01 -.188E-04 0.139E-03 -.332E-04
0.442E+02 -.979E+02 0.551E+01 -.464E+02 0.105E+03 -.624E+01 0.213E+01 -.765E+01 0.696E+00 0.470E-04 0.151E-04 -.368E-04
-----------------------------------------------------------------------------------------------
0.235E+02 -.306E+02 -.170E+02 -.711E-14 -.426E-13 0.240E-13 -.235E+02 0.307E+02 0.170E+02 -.352E-04 -.195E-03 -.225E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71438 2.27539 4.88543 -0.048307 0.084114 0.025425
5.34865 4.83756 4.32056 -0.115831 0.169689 -0.056231
3.22177 3.58179 6.69309 0.006592 -0.057885 -0.116818
3.27023 5.95749 5.34511 -0.195211 -0.125329 0.187659
3.30875 2.24364 5.71741 -0.078287 -0.131418 -0.056433
5.93738 3.33047 4.49493 -0.263426 -0.010525 -0.101455
2.84289 5.15546 6.77573 -0.151536 0.034224 0.153636
5.09036 6.51572 4.28353 0.328283 0.031082 0.046841
3.29544 1.04152 6.60520 -0.010032 0.137664 -0.078603
2.12412 2.24618 4.78479 0.265375 0.011913 0.146927
6.49865 2.77470 3.23643 0.032218 0.153654 -0.095889
6.95699 3.28274 5.57418 0.043278 0.067770 0.107275
1.37605 5.33602 6.89527 -0.100761 0.037337 0.091970
3.60254 5.77856 7.88352 0.017201 -0.009516 0.106312
4.15523 7.75147 4.45084 0.052113 -0.132865 -0.069332
5.22877 6.74345 2.80641 0.325338 -0.106253 0.057241
6.13911 6.97449 5.26750 -0.026309 -0.044085 -0.315806
2.98955 6.89852 5.29065 -0.080699 -0.109571 -0.032719
-----------------------------------------------------------------------------------
total drift: -0.010398 0.029804 0.008145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2540556837 eV
energy without entropy= -89.2683291616 energy(sigma->0) = -89.25881351
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.967 0.005 4.211
2 1.231 2.973 0.004 4.208
3 1.236 2.976 0.005 4.217
4 1.252 2.945 0.010 4.206
5 0.671 0.948 0.301 1.920
6 0.668 0.953 0.309 1.930
7 0.679 0.962 0.292 1.933
8 0.662 0.892 0.212 1.767
9 0.151 0.001 0.000 0.152
10 0.150 0.001 0.000 0.150
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 9.15 15.63 1.14 25.91
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 159.412
User time (sec): 158.600
System time (sec): 0.812
Elapsed time (sec): 159.572
Maximum memory used (kb): 898032.
Average memory used (kb): N/A
Minor page faults: 118365
Major page faults: 0
Voluntary context switches: 2355