./iterations/neb0_image08_iter111_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 01:39:24
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 0.220 0.490- 5 1.64 6 1.64
2 0.563 0.460 0.402- 6 1.64 8 1.64
3 0.327 0.351 0.678- 7 1.64 5 1.65
4 0.371 0.581 0.545- 7 1.64 8 1.65
5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.506 0.604 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.329 0.099 0.662- 5 1.48
10 0.217 0.227 0.483- 5 1.49
11 0.663 0.242 0.326- 6 1.48
12 0.698 0.314 0.559- 6 1.49
13 0.153 0.539 0.666- 7 1.49
14 0.357 0.570 0.801- 7 1.49
15 0.333 0.853 0.421- 18 0.75
16 0.474 0.682 0.332- 8 1.48
17 0.609 0.673 0.536- 8 1.49
18 0.303 0.816 0.479- 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)
0.471144730 0.220495920 0.489739410
0.563173070 0.459552910 0.402300940
0.327208090 0.351208130 0.677683420
0.371272950 0.581401360 0.544960820
0.332459360 0.220612080 0.577241450
0.603646440 0.306692530 0.445013380
0.299545260 0.513249720 0.675736220
0.506154360 0.604335350 0.453629980
0.328887750 0.098800430 0.661830530
0.217347560 0.227491700 0.483301790
0.663019050 0.241981000 0.325694940
0.698469360 0.313878590 0.559450030
0.153396140 0.539008040 0.665861600
0.356594560 0.569702580 0.800917910
0.332710060 0.853225340 0.421059630
0.473709890 0.681761550 0.331881230
0.608801800 0.673130280 0.536093040
0.302545730 0.815990470 0.478661640
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)
0.47114473 0.22049592 0.48973941
0.56317307 0.45955291 0.40230094
0.32720809 0.35120813 0.67768342
0.37127295 0.58140136 0.54496082
0.33245936 0.22061208 0.57724145
0.60364644 0.30669253 0.44501338
0.29954526 0.51324972 0.67573622
0.50615436 0.60433535 0.45362998
0.32888775 0.09880043 0.66183053
0.21734756 0.22749170 0.48330179
0.66301905 0.24198100 0.32569494
0.69846936 0.31387859 0.55945003
0.15339614 0.53900804 0.66586160
0.35659456 0.56970258 0.80091791
0.33271006 0.85322534 0.42105963
0.47370989 0.68176155 0.33188123
0.60880180 0.67313028 0.53609304
0.30254573 0.81599047 0.47866164
position of ions in cartesian coordinates (Angst):
4.71144730 2.20495920 4.89739410
5.63173070 4.59552910 4.02300940
3.27208090 3.51208130 6.77683420
3.71272950 5.81401360 5.44960820
3.32459360 2.20612080 5.77241450
6.03646440 3.06692530 4.45013380
2.99545260 5.13249720 6.75736220
5.06154360 6.04335350 4.53629980
3.28887750 0.98800430 6.61830530
2.17347560 2.27491700 4.83301790
6.63019050 2.41981000 3.25694940
6.98469360 3.13878590 5.59450030
1.53396140 5.39008040 6.65861600
3.56594560 5.69702580 8.00917910
3.32710060 8.53225340 4.21059630
4.73709890 6.81761550 3.31881230
6.08801800 6.73130280 5.36093040
3.02545730 8.15990470 4.78661640
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
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 : 624
total energy-change (2. order) : 0.3762247E+03 (-0.1428490E+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 = 1097.15219735
-Hartree energ DENC = -2887.15678973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22009605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00620375
eigenvalues EBANDS = -266.72178695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.22473847 eV
energy without entropy = 376.21853472 energy(sigma->0) = 376.22267055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3727290E+03 (-0.3597142E+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 = 1097.15219735
-Hartree energ DENC = -2887.15678973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22009605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00468663
eigenvalues EBANDS = -639.44929207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49571623 eV
energy without entropy = 3.49102960 energy(sigma->0) = 3.49415402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002903E+03 (-0.9995139E+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 = 1097.15219735
-Hartree energ DENC = -2887.15678973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22009605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01536236
eigenvalues EBANDS = -739.75029432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79461030 eV
energy without entropy = -96.80997266 energy(sigma->0) = -96.79973108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4408226E+01 (-0.4398012E+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 = 1097.15219735
-Hartree energ DENC = -2887.15678973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22009605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02000605
eigenvalues EBANDS = -744.16316376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20283604 eV
energy without entropy = -101.22284209 energy(sigma->0) = -101.20950472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8691382E-01 (-0.8687852E-01)
number of electron 50.0000147 magnetization
augmentation part 2.7007296 magnetization
Broyden mixing:
rms(total) = 0.22785E+01 rms(broyden)= 0.22777E+01
rms(prec ) = 0.27806E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -2887.15678973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22009605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01961761
eigenvalues EBANDS = -744.24968913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28974986 eV
energy without entropy = -101.30936747 energy(sigma->0) = -101.29628906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8668601E+01 (-0.3079595E+01)
number of electron 50.0000123 magnetization
augmentation part 2.1342594 magnetization
Broyden mixing:
rms(total) = 0.11944E+01 rms(broyden)= 0.11940E+01
rms(prec ) = 0.13271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
1.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -2989.26449750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04282434
PAW double counting = 3169.26790520 -3107.66586629
entropy T*S EENTRO = 0.01953107
eigenvalues EBANDS = -638.80839457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62114921 eV
energy without entropy = -92.64068028 energy(sigma->0) = -92.62765957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8764212E+00 (-0.1717063E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0466526 magnetization
Broyden mixing:
rms(total) = 0.48071E+00 rms(broyden)= 0.48064E+00
rms(prec ) = 0.58494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.1153 1.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3016.19929300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24212204
PAW double counting = 4912.21161856 -4850.74347010
entropy T*S EENTRO = 0.01678807
eigenvalues EBANDS = -613.05984213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74472801 eV
energy without entropy = -91.76151608 energy(sigma->0) = -91.75032404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3793116E+00 (-0.5528504E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0661009 magnetization
Broyden mixing:
rms(total) = 0.16302E+00 rms(broyden)= 0.16301E+00
rms(prec ) = 0.22256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1942 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3031.92657407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53974210
PAW double counting = 5687.15654810 -5625.70082626
entropy T*S EENTRO = 0.01502614
eigenvalues EBANDS = -598.23668099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36541642 eV
energy without entropy = -91.38044257 energy(sigma->0) = -91.37042514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8298028E-01 (-0.1317542E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0684323 magnetization
Broyden mixing:
rms(total) = 0.42481E-01 rms(broyden)= 0.42460E-01
rms(prec ) = 0.86156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
2.4576 1.0983 1.0983 1.7227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3047.78354907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54064186
PAW double counting = 5995.25341641 -5933.85170362
entropy T*S EENTRO = 0.01491781
eigenvalues EBANDS = -583.24350808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28243614 eV
energy without entropy = -91.29735395 energy(sigma->0) = -91.28740875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8974545E-02 (-0.4714171E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0576117 magnetization
Broyden mixing:
rms(total) = 0.30762E-01 rms(broyden)= 0.30749E-01
rms(prec ) = 0.53550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
2.4997 2.4997 0.9511 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3058.03317961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94149996
PAW double counting = 6009.16634818 -5947.78039268
entropy T*S EENTRO = 0.01527286
eigenvalues EBANDS = -573.37035886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27346160 eV
energy without entropy = -91.28873446 energy(sigma->0) = -91.27855255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4656696E-02 (-0.1406620E-02)
number of electron 50.0000122 magnetization
augmentation part 2.0652628 magnetization
Broyden mixing:
rms(total) = 0.15304E-01 rms(broyden)= 0.15295E-01
rms(prec ) = 0.30270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6707
2.8119 1.9741 1.9741 0.9485 1.1577 1.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3059.15297743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83629373
PAW double counting = 5921.40174771 -5859.96637651
entropy T*S EENTRO = 0.01518769
eigenvalues EBANDS = -572.19934203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27811829 eV
energy without entropy = -91.29330598 energy(sigma->0) = -91.28318086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2876637E-02 (-0.3044494E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0657815 magnetization
Broyden mixing:
rms(total) = 0.12034E-01 rms(broyden)= 0.12033E-01
rms(prec ) = 0.20052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7847
3.6369 2.5768 1.9738 0.9937 1.0202 1.1458 1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3062.14051350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93746007
PAW double counting = 5942.56571116 -5881.12804097
entropy T*S EENTRO = 0.01514890
eigenvalues EBANDS = -569.31810914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28099493 eV
energy without entropy = -91.29614383 energy(sigma->0) = -91.28604456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3660954E-02 (-0.1660672E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0629431 magnetization
Broyden mixing:
rms(total) = 0.45195E-02 rms(broyden)= 0.45155E-02
rms(prec ) = 0.89847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8472
4.3546 2.5412 2.1560 1.3797 0.9451 1.0648 1.1680 1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3063.76328417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95561515
PAW double counting = 5944.58953116 -5883.15395140
entropy T*S EENTRO = 0.01519294
eigenvalues EBANDS = -567.71510811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28465589 eV
energy without entropy = -91.29984883 energy(sigma->0) = -91.28972020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3271790E-02 (-0.5972543E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0624529 magnetization
Broyden mixing:
rms(total) = 0.36185E-02 rms(broyden)= 0.36163E-02
rms(prec ) = 0.57895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
5.4636 2.6761 2.3732 1.5453 0.9136 1.0920 1.0920 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3064.39699680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96410977
PAW double counting = 5951.22436149 -5889.78980151
entropy T*S EENTRO = 0.01521747
eigenvalues EBANDS = -567.09216665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28792768 eV
energy without entropy = -91.30314515 energy(sigma->0) = -91.29300017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1688945E-02 (-0.1880286E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0618532 magnetization
Broyden mixing:
rms(total) = 0.40112E-02 rms(broyden)= 0.40107E-02
rms(prec ) = 0.53821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9780
6.1510 2.7783 2.3930 1.9314 1.2032 1.2032 0.9500 0.9500 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3064.66715018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97101105
PAW double counting = 5953.35222120 -5891.91987304
entropy T*S EENTRO = 0.01520999
eigenvalues EBANDS = -566.82838419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28961662 eV
energy without entropy = -91.30482661 energy(sigma->0) = -91.29468662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1275187E-02 (-0.3793801E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0632104 magnetization
Broyden mixing:
rms(total) = 0.19960E-02 rms(broyden)= 0.19932E-02
rms(prec ) = 0.27600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0047
6.8574 3.2187 2.5379 1.9559 1.1575 1.1575 1.1824 0.9433 0.9735 1.0339
1.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3064.46195407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95397825
PAW double counting = 5944.48914560 -5883.05333865
entropy T*S EENTRO = 0.01517971
eigenvalues EBANDS = -567.02125120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29089181 eV
energy without entropy = -91.30607152 energy(sigma->0) = -91.29595171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3159740E-03 (-0.6255165E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0632886 magnetization
Broyden mixing:
rms(total) = 0.13962E-02 rms(broyden)= 0.13958E-02
rms(prec ) = 0.18172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9799
6.9994 3.3707 2.6021 2.1234 1.5390 1.1038 1.1038 1.1269 1.1269 0.8843
0.8843 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3064.46832959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95402425
PAW double counting = 5945.69004307 -5884.25473295
entropy T*S EENTRO = 0.01519420
eigenvalues EBANDS = -567.01475530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29120778 eV
energy without entropy = -91.30640198 energy(sigma->0) = -91.29627251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2650028E-03 (-0.4812600E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0632240 magnetization
Broyden mixing:
rms(total) = 0.12939E-02 rms(broyden)= 0.12935E-02
rms(prec ) = 0.15977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0200
7.2952 4.0635 2.5150 2.5150 1.8308 1.1534 1.1534 1.0688 1.0688 0.9172
0.9172 0.8809 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3064.42726787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95206586
PAW double counting = 5945.32851336 -5883.89306863
entropy T*S EENTRO = 0.01519695
eigenvalues EBANDS = -567.05426100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29147278 eV
energy without entropy = -91.30666974 energy(sigma->0) = -91.29653844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8500874E-04 (-0.1044822E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0630219 magnetization
Broyden mixing:
rms(total) = 0.60265E-03 rms(broyden)= 0.60250E-03
rms(prec ) = 0.77446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0159
7.5621 4.2790 2.7381 2.3400 1.9308 1.0039 1.0039 1.1672 1.1672 1.1038
1.1038 0.9468 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3064.43421197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95295155
PAW double counting = 5946.32304291 -5884.88805182
entropy T*S EENTRO = 0.01519512
eigenvalues EBANDS = -567.04783212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29155779 eV
energy without entropy = -91.30675291 energy(sigma->0) = -91.29662283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3473180E-04 (-0.1392378E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0629069 magnetization
Broyden mixing:
rms(total) = 0.26468E-03 rms(broyden)= 0.26380E-03
rms(prec ) = 0.36095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0127
7.7701 4.5663 2.6755 2.6755 1.7052 1.7052 0.9641 0.9641 1.1192 1.1192
1.1097 1.1097 0.9236 0.9236 0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3064.44887745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95396683
PAW double counting = 5946.72275027 -5885.28791123
entropy T*S EENTRO = 0.01519192
eigenvalues EBANDS = -567.03406142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29159252 eV
energy without entropy = -91.30678444 energy(sigma->0) = -91.29665650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1947049E-04 (-0.3542457E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0629120 magnetization
Broyden mixing:
rms(total) = 0.30841E-03 rms(broyden)= 0.30836E-03
rms(prec ) = 0.38869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9966
7.8667 4.7404 2.7425 2.6167 1.8542 1.8542 0.9917 0.9917 1.1931 1.1931
1.1095 1.1095 0.9448 0.9448 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3064.44082685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95349477
PAW double counting = 5946.70783906 -5885.27297321
entropy T*S EENTRO = 0.01519182
eigenvalues EBANDS = -567.04168614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29161200 eV
energy without entropy = -91.30680381 energy(sigma->0) = -91.29667593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6450654E-05 (-0.9216457E-07)
number of electron 50.0000121 magnetization
augmentation part 2.0629120 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15219735
-Hartree energ DENC = -3064.44200665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95358587
PAW double counting = 5946.78401937 -5885.34915069
entropy T*S EENTRO = 0.01519226
eigenvalues EBANDS = -567.04060715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29161845 eV
energy without entropy = -91.30681071 energy(sigma->0) = -91.29668253
--------------------------------------------------------------------------------------------------------
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 -79.7031 2 -79.6907 3 -79.7025 4 -79.7619 5 -93.1318
6 -93.1083 7 -93.1549 8 -93.1316 9 -39.7098 10 -39.6650
11 -39.6957 12 -39.6414 13 -39.6919 14 -39.6988 15 -40.3965
16 -39.7065 17 -39.6885 18 -40.4193
E-fermi : -5.7414 XC(G=0): -2.5858 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3473 2.00000
2 -23.8178 2.00000
3 -23.8013 2.00000
4 -23.2500 2.00000
5 -14.2920 2.00000
6 -13.0999 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.765 20.571 0.052 0.027 -0.004 -0.065 -0.034 0.005
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-0.021 0.027 0.012 -10.254 0.062 -0.016 12.667 -0.083
0.003 -0.004 -0.039 0.062 -10.349 0.052 -0.083 12.794
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.002 0.053 -0.085 0.415 0.015 -0.024 0.078
------------------------ 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 97.40794 1231.96997 -232.22783 -52.66675 -51.61575 -732.90641
Hartree 804.58340 1684.92817 574.92872 -44.92590 -34.96303 -474.61154
E(xc) -204.73762 -204.17211 -204.89137 -0.01546 -0.10091 -0.66425
Local -1481.69151 -3477.19509 -928.79723 98.83306 82.93646 1182.21990
n-local 14.94816 14.71796 15.27293 -0.04620 0.28817 0.71374
augment 7.64533 6.97032 7.86397 -0.02763 0.05427 0.78508
Kinetic 751.89694 733.73548 757.52627 -1.77789 3.38524 24.47906
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4143077 -1.5122379 -2.7914857 -0.6267678 -0.0155493 0.0155765
in kB -3.8681490 -2.4228733 -4.4724552 -1.0041932 -0.0249127 0.0249563
external PRESSURE = -3.5878258 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.190E+03 0.651E+02 0.367E+02 -.207E+03 -.736E+02 -.131E+01 0.166E+02 0.851E+01 -.456E-04 0.310E-03 0.297E-03
-.125E+03 -.446E+02 0.168E+03 0.128E+03 0.462E+02 -.187E+03 -.309E+01 -.158E+01 0.189E+02 0.159E-03 0.256E-03 -.605E-03
0.728E+02 0.652E+02 -.195E+03 -.684E+02 -.716E+02 0.215E+03 -.442E+01 0.640E+01 -.197E+02 -.401E-04 -.670E-04 0.596E-03
0.926E+02 -.152E+03 0.113E+02 -.105E+03 0.160E+03 -.193E+02 0.122E+02 -.856E+01 0.789E+01 -.114E-03 0.196E-03 -.171E-04
0.118E+03 0.141E+03 -.124E+02 -.121E+03 -.143E+03 0.121E+02 0.263E+01 0.200E+01 0.342E+00 -.792E-03 0.347E-03 0.900E-03
-.169E+03 0.796E+02 0.383E+02 0.173E+03 -.802E+02 -.382E+02 -.335E+01 0.548E+00 -.136E+00 0.574E-03 0.106E-02 -.420E-03
0.108E+03 -.886E+02 -.136E+03 -.109E+03 0.900E+02 0.138E+03 0.167E+01 -.144E+01 -.223E+01 0.230E-03 -.272E-03 -.121E-03
-.757E+02 -.157E+03 0.570E+02 0.779E+02 0.159E+03 -.579E+02 -.214E+01 -.273E+01 0.914E+00 -.107E-03 -.490E-03 -.235E-04
0.109E+02 0.420E+02 -.284E+02 -.110E+02 -.446E+02 0.302E+02 0.775E-01 0.264E+01 -.184E+01 -.636E-04 -.539E-04 0.842E-04
0.460E+02 0.142E+02 0.276E+02 -.485E+02 -.141E+02 -.296E+02 0.245E+01 -.144E+00 0.200E+01 -.862E-04 0.915E-05 0.312E-04
-.310E+02 0.250E+02 0.392E+02 0.323E+02 -.265E+02 -.418E+02 -.129E+01 0.140E+01 0.262E+01 0.666E-04 0.181E-04 -.984E-04
-.455E+02 0.754E+01 -.296E+02 0.476E+02 -.744E+01 0.320E+02 -.202E+01 -.160E+00 -.243E+01 0.753E-04 0.616E-04 0.517E-04
0.512E+02 -.153E+02 -.103E+02 -.544E+02 0.159E+02 0.101E+02 0.313E+01 -.548E+00 0.206E+00 -.274E-04 -.129E-04 0.491E-04
-.615E+01 -.237E+02 -.489E+02 0.739E+01 0.249E+02 0.516E+02 -.122E+01 -.121E+01 -.269E+01 0.150E-04 0.139E-04 0.479E-04
0.213E+01 -.209E+02 0.257E+02 -.138E+00 0.236E+02 -.297E+02 -.203E+01 -.251E+01 0.392E+01 0.321E-04 0.109E-05 0.294E-04
0.142E+01 -.320E+02 0.433E+02 -.219E+01 0.337E+02 -.460E+02 0.697E+00 -.170E+01 0.269E+01 0.186E-04 0.168E-04 -.467E-04
-.394E+02 -.332E+02 -.190E+02 0.417E+02 0.347E+02 0.208E+02 -.220E+01 -.148E+01 -.176E+01 -.106E-04 0.278E-05 0.147E-04
0.225E+02 -.836E+01 -.882E+01 -.247E+02 0.588E+01 0.128E+02 0.207E+01 0.255E+01 -.390E+01 0.397E-04 -.120E-05 0.446E-04
-----------------------------------------------------------------------------------------------
-.187E+01 -.101E+02 -.133E+02 0.604E-13 0.888E-15 -.533E-14 0.186E+01 0.101E+02 0.133E+02 -.769E-04 0.139E-02 0.813E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71145 2.20496 4.89739 0.068459 -0.050767 -0.043977
5.63173 4.59553 4.02301 0.041457 0.015572 -0.084583
3.27208 3.51208 6.77683 0.010822 -0.058764 0.039849
3.71273 5.81401 5.44961 -0.000287 0.104268 -0.089457
3.32459 2.20612 5.77241 -0.047104 0.047151 0.065505
6.03646 3.06693 4.45013 0.026607 -0.070257 0.019971
2.99545 5.13250 6.75736 -0.046039 -0.014638 0.075442
5.06154 6.04335 4.53630 -0.002600 -0.050492 0.010874
3.28888 0.98800 6.61831 0.014316 -0.018109 -0.002246
2.17348 2.27492 4.83302 -0.032088 -0.041098 -0.042391
6.63019 2.41981 3.25695 0.011197 -0.066596 -0.004737
6.98469 3.13879 5.59450 0.049997 -0.060003 0.040335
1.53396 5.39008 6.65862 0.002403 0.015487 -0.030857
3.56595 5.69703 8.00918 0.023461 -0.001906 -0.005471
3.32710 8.53225 4.21060 -0.036599 0.137677 -0.030211
4.73710 6.81762 3.31881 -0.075913 0.008371 -0.016460
6.08802 6.73130 5.36093 0.064701 0.029528 0.062489
3.02546 8.15990 4.78662 -0.072788 0.074576 0.035923
-----------------------------------------------------------------------------------
total drift: -0.009553 -0.013814 0.010277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2916184459 eV
energy without entropy= -91.3068107106 energy(sigma->0) = -91.29668253
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.236 2.978 0.005 4.220
3 1.238 2.969 0.005 4.213
4 1.234 2.979 0.005 4.218
5 0.673 0.958 0.306 1.937
6 0.673 0.961 0.309 1.943
7 0.673 0.959 0.308 1.940
8 0.674 0.960 0.308 1.942
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.188
User time (sec): 157.428
System time (sec): 0.760
Elapsed time (sec): 158.306
Maximum memory used (kb): 891952.
Average memory used (kb): N/A
Minor page faults: 168358
Major page faults: 0
Voluntary context switches: 2463