./iterations/neb0_image02_iter289_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 09:59:36
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 0.453 0.268 0.483- 5 1.63 6 1.64
2 0.540 0.493 0.366- 6 1.64 8 1.65
3 0.311 0.359 0.694- 5 1.63 7 1.65
4 0.252 0.613 0.611- 18 0.97 7 1.65
5 0.325 0.242 0.581- 9 1.49 10 1.49 3 1.63 1 1.63
6 0.585 0.348 0.428- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.240 0.503 0.734- 13 1.48 14 1.48 4 1.65 3 1.65
8 0.565 0.656 0.357- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.347 0.113 0.650- 5 1.49
10 0.203 0.238 0.495- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.681 0.371 0.539- 6 1.49
13 0.095 0.483 0.756- 7 1.48
14 0.311 0.552 0.855- 7 1.48
15 0.437 0.720 0.317- 8 1.48
16 0.672 0.688 0.258- 8 1.49
17 0.605 0.707 0.492- 8 1.50
18 0.341 0.649 0.595- 4 0.97
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)
0.453456670 0.268363140 0.483346830
0.540475430 0.493348180 0.365582950
0.311417980 0.359118430 0.694079990
0.252223960 0.612896490 0.611108100
0.325215160 0.242219100 0.581048700
0.585017820 0.348490410 0.427849180
0.240283120 0.502977510 0.733939450
0.564916600 0.656059180 0.357224640
0.347469890 0.112669030 0.650476410
0.203245300 0.238144450 0.495150380
0.644307210 0.267514240 0.318859330
0.681382420 0.371356520 0.539364250
0.095041390 0.483190330 0.756039980
0.310973300 0.551891940 0.854839510
0.437074300 0.720089020 0.317277190
0.671614360 0.688121260 0.257698240
0.605040790 0.707440910 0.492485880
0.340930800 0.648628150 0.594686590
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)
0.45345667 0.26836314 0.48334683
0.54047543 0.49334818 0.36558295
0.31141798 0.35911843 0.69407999
0.25222396 0.61289649 0.61110810
0.32521516 0.24221910 0.58104870
0.58501782 0.34849041 0.42784918
0.24028312 0.50297751 0.73393945
0.56491660 0.65605918 0.35722464
0.34746989 0.11266903 0.65047641
0.20324530 0.23814445 0.49515038
0.64430721 0.26751424 0.31885933
0.68138242 0.37135652 0.53936425
0.09504139 0.48319033 0.75603998
0.31097330 0.55189194 0.85483951
0.43707430 0.72008902 0.31727719
0.67161436 0.68812126 0.25769824
0.60504079 0.70744091 0.49248588
0.34093080 0.64862815 0.59468659
position of ions in cartesian coordinates (Angst):
4.53456670 2.68363140 4.83346830
5.40475430 4.93348180 3.65582950
3.11417980 3.59118430 6.94079990
2.52223960 6.12896490 6.11108100
3.25215160 2.42219100 5.81048700
5.85017820 3.48490410 4.27849180
2.40283120 5.02977510 7.33939450
5.64916600 6.56059180 3.57224640
3.47469890 1.12669030 6.50476410
2.03245300 2.38144450 4.95150380
6.44307210 2.67514240 3.18859330
6.81382420 3.71356520 5.39364250
0.95041390 4.83190330 7.56039980
3.10973300 5.51891940 8.54839510
4.37074300 7.20089020 3.17277190
6.71614360 6.88121260 2.57698240
6.05040790 7.07440910 4.92485880
3.40930800 6.48628150 5.94686590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4065 (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) : 0.3660249E+03 (-0.1430071E+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 = 829.54156336
-Hartree energ DENC = -2623.43426293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83353461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01263737
eigenvalues EBANDS = -272.62811939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.02489627 eV
energy without entropy = 366.03753364 energy(sigma->0) = 366.02910873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3649282E+03 (-0.3532239E+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 = 829.54156336
-Hartree energ DENC = -2623.43426293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83353461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145289
eigenvalues EBANDS = -637.57042302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.09668289 eV
energy without entropy = 1.09523000 energy(sigma->0) = 1.09619860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9669319E+02 (-0.9636082E+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 = 829.54156336
-Hartree energ DENC = -2623.43426293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83353461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02198685
eigenvalues EBANDS = -734.28415147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59651159 eV
energy without entropy = -95.61849844 energy(sigma->0) = -95.60384054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4678834E+01 (-0.4668012E+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 = 829.54156336
-Hartree energ DENC = -2623.43426293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83353461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02735089
eigenvalues EBANDS = -738.96834917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27534526 eV
energy without entropy = -100.30269615 energy(sigma->0) = -100.28446222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9271958E-01 (-0.9268218E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6727294 magnetization
Broyden mixing:
rms(total) = 0.22284E+01 rms(broyden)= 0.22274E+01
rms(prec ) = 0.27396E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2623.43426293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83353461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02704603
eigenvalues EBANDS = -739.06076390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36806485 eV
energy without entropy = -100.39511088 energy(sigma->0) = -100.37708019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8690761E+01 (-0.3093713E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1106374 magnetization
Broyden mixing:
rms(total) = 0.11743E+01 rms(broyden)= 0.11739E+01
rms(prec ) = 0.13072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
1.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2726.76458552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62794565
PAW double counting = 3113.52331931 -3051.94242177
entropy T*S EENTRO = 0.02394799
eigenvalues EBANDS = -632.32222375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67730352 eV
energy without entropy = -91.70125151 energy(sigma->0) = -91.68528618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8287578E+00 (-0.1812258E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0226529 magnetization
Broyden mixing:
rms(total) = 0.48470E+00 rms(broyden)= 0.48463E+00
rms(prec ) = 0.59022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.1400 1.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2753.22086205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74473974
PAW double counting = 4758.19735025 -4696.73018480
entropy T*S EENTRO = 0.02067068
eigenvalues EBANDS = -607.03697410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84854573 eV
energy without entropy = -90.86921641 energy(sigma->0) = -90.85543596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3794039E+00 (-0.5519942E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0454299 magnetization
Broyden mixing:
rms(total) = 0.16919E+00 rms(broyden)= 0.16917E+00
rms(prec ) = 0.22848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2013 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2768.05971673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98491243
PAW double counting = 5474.13329168 -5412.66785537
entropy T*S EENTRO = 0.01905204
eigenvalues EBANDS = -593.05554046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46914185 eV
energy without entropy = -90.48819389 energy(sigma->0) = -90.47549253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8294340E-01 (-0.1340783E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0491122 magnetization
Broyden mixing:
rms(total) = 0.42583E-01 rms(broyden)= 0.42560E-01
rms(prec ) = 0.83148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
2.4061 1.1082 1.1082 1.5398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2783.86587135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01849618
PAW double counting = 5786.59359186 -5725.18281044
entropy T*S EENTRO = 0.01826391
eigenvalues EBANDS = -578.14458317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38619845 eV
energy without entropy = -90.40446236 energy(sigma->0) = -90.39228642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3836036E-02 (-0.4839356E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0382655 magnetization
Broyden mixing:
rms(total) = 0.32638E-01 rms(broyden)= 0.32623E-01
rms(prec ) = 0.53649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
2.2617 2.2617 0.9227 1.1283 1.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2792.58906608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39655739
PAW double counting = 5827.09584034 -5765.70013254
entropy T*S EENTRO = 0.01766571
eigenvalues EBANDS = -569.77994179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38236242 eV
energy without entropy = -90.40002812 energy(sigma->0) = -90.38825098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3855426E-02 (-0.8033743E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0416206 magnetization
Broyden mixing:
rms(total) = 0.11660E-01 rms(broyden)= 0.11658E-01
rms(prec ) = 0.30339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
2.6535 2.0245 1.0124 1.1731 1.2150 1.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2792.96360416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31724159
PAW double counting = 5769.93737277 -5708.50657719
entropy T*S EENTRO = 0.01728202
eigenvalues EBANDS = -569.36464743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38621784 eV
energy without entropy = -90.40349986 energy(sigma->0) = -90.39197852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3262578E-02 (-0.6845021E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0454991 magnetization
Broyden mixing:
rms(total) = 0.13875E-01 rms(broyden)= 0.13867E-01
rms(prec ) = 0.23770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5103
2.6233 2.6233 0.9709 1.1421 1.1421 1.0352 1.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2795.38192704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39243420
PAW double counting = 5771.05172878 -5709.60946507
entropy T*S EENTRO = 0.01684556
eigenvalues EBANDS = -567.03581141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38948042 eV
energy without entropy = -90.40632598 energy(sigma->0) = -90.39509561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2313768E-02 (-0.2090411E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0430706 magnetization
Broyden mixing:
rms(total) = 0.78364E-02 rms(broyden)= 0.78337E-02
rms(prec ) = 0.14798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6196
3.1827 2.5110 2.0098 0.9420 1.0884 1.0884 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2796.36348185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39262112
PAW double counting = 5757.70628183 -5696.26348491
entropy T*S EENTRO = 0.01683627
eigenvalues EBANDS = -566.05728121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39179419 eV
energy without entropy = -90.40863046 energy(sigma->0) = -90.39740628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3107998E-02 (-0.1389248E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0417209 magnetization
Broyden mixing:
rms(total) = 0.73313E-02 rms(broyden)= 0.73288E-02
rms(prec ) = 0.10528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
4.2899 2.4210 2.4210 1.1615 1.1615 1.0794 0.8941 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2797.82929738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43222885
PAW double counting = 5768.02698491 -5706.58420361
entropy T*S EENTRO = 0.01667712
eigenvalues EBANDS = -564.63400663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39490219 eV
energy without entropy = -90.41157931 energy(sigma->0) = -90.40046123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1560510E-02 (-0.2627112E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0410546 magnetization
Broyden mixing:
rms(total) = 0.58650E-02 rms(broyden)= 0.58645E-02
rms(prec ) = 0.81661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7451
4.9973 2.5703 2.4333 1.0538 1.0538 1.3405 1.1071 1.1071 0.8937 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2798.30527081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44325073
PAW double counting = 5769.35198497 -5707.91082297
entropy T*S EENTRO = 0.01658323
eigenvalues EBANDS = -564.16890240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39646270 eV
energy without entropy = -90.41304592 energy(sigma->0) = -90.40199044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1369395E-02 (-0.1072518E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0432670 magnetization
Broyden mixing:
rms(total) = 0.35200E-02 rms(broyden)= 0.35136E-02
rms(prec ) = 0.49206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
6.0086 2.8311 2.5330 1.7965 1.0270 1.0270 1.1184 1.1184 0.9464 0.9464
0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2798.20247715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42655987
PAW double counting = 5762.70584674 -5701.26040592
entropy T*S EENTRO = 0.01655201
eigenvalues EBANDS = -564.26062220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39783209 eV
energy without entropy = -90.41438410 energy(sigma->0) = -90.40334943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6721333E-03 (-0.1192170E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0432529 magnetization
Broyden mixing:
rms(total) = 0.33470E-02 rms(broyden)= 0.33468E-02
rms(prec ) = 0.41698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8453
6.3293 3.0070 2.3932 2.1721 1.0457 1.0457 1.1653 1.1653 0.9597 0.9597
0.9744 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2798.23979435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42465717
PAW double counting = 5763.64118985 -5702.19642497
entropy T*S EENTRO = 0.01658141
eigenvalues EBANDS = -564.22142789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39850423 eV
energy without entropy = -90.41508564 energy(sigma->0) = -90.40403136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3348546E-03 (-0.8807855E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0431922 magnetization
Broyden mixing:
rms(total) = 0.17198E-02 rms(broyden)= 0.17192E-02
rms(prec ) = 0.21985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9482
6.9678 3.6827 2.5742 2.2614 1.7230 1.0718 1.0718 1.1304 1.1304 0.9688
0.9688 0.8877 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2798.18830675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42043122
PAW double counting = 5765.03605121 -5703.59066977
entropy T*S EENTRO = 0.01657583
eigenvalues EBANDS = -564.26963538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39883908 eV
energy without entropy = -90.41541491 energy(sigma->0) = -90.40436436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1507484E-03 (-0.7685877E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0424790 magnetization
Broyden mixing:
rms(total) = 0.86062E-03 rms(broyden)= 0.85889E-03
rms(prec ) = 0.10840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9167
7.1927 3.9111 2.6241 2.2687 1.7248 1.0652 1.0652 1.0853 1.0853 1.0831
1.0831 0.9805 0.8501 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2798.25580026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42522775
PAW double counting = 5768.53830212 -5707.09418563
entropy T*S EENTRO = 0.01657857
eigenvalues EBANDS = -564.20582693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39898983 eV
energy without entropy = -90.41556840 energy(sigma->0) = -90.40451602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3448262E-04 (-0.5256845E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0424828 magnetization
Broyden mixing:
rms(total) = 0.77568E-03 rms(broyden)= 0.77560E-03
rms(prec ) = 0.94842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9608
7.5055 4.0437 2.5921 2.5921 1.8221 1.6990 1.0915 1.0915 1.1293 1.1293
1.0524 1.0524 0.9524 0.8293 0.8293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2798.24183121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42454709
PAW double counting = 5767.87909677 -5706.43491589
entropy T*S EENTRO = 0.01659016
eigenvalues EBANDS = -564.21922579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39902431 eV
energy without entropy = -90.41561447 energy(sigma->0) = -90.40455436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3759094E-04 (-0.9854016E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0425582 magnetization
Broyden mixing:
rms(total) = 0.34926E-03 rms(broyden)= 0.34905E-03
rms(prec ) = 0.44595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9279
7.5907 4.1719 2.8134 2.8134 1.9659 1.5393 1.0842 1.0842 1.0668 1.0668
1.1248 1.1248 0.9400 0.8237 0.8182 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2798.22499289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42390749
PAW double counting = 5766.39197233 -5704.94763765
entropy T*S EENTRO = 0.01659367
eigenvalues EBANDS = -564.23561940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39906190 eV
energy without entropy = -90.41565558 energy(sigma->0) = -90.40459313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4536938E-05 (-0.4838545E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0425582 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54156336
-Hartree energ DENC = -2798.22130410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42373225
PAW double counting = 5766.35211904 -5704.90766484
entropy T*S EENTRO = 0.01658173
eigenvalues EBANDS = -564.23924507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39906644 eV
energy without entropy = -90.41564817 energy(sigma->0) = -90.40459368
--------------------------------------------------------------------------------------------------------
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 -79.6869 2 -79.7227 3 -79.6488 4 -79.6656 5 -93.0409
6 -93.1249 7 -92.9945 8 -92.8740 9 -39.5812 10 -39.5435
11 -39.6589 12 -39.6633 13 -39.7018 14 -39.6512 15 -39.8453
16 -39.8310 17 -39.8347 18 -44.0111
E-fermi : -5.7888 XC(G=0): -2.6787 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2543 2.00000
2 -24.0383 2.00000
3 -23.6954 2.00000
4 -23.3510 2.00000
5 -14.1389 2.00000
6 -13.3815 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
13.682 -16.764 -0.027 -0.021 -0.002 0.033 0.027 0.002
-16.764 20.571 0.034 0.027 0.002 -0.043 -0.034 -0.003
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-0.021 0.027 0.024 -10.260 0.069 -0.032 12.674 -0.092
-0.002 0.002 -0.048 0.069 -10.334 0.064 -0.092 12.773
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0.002 -0.003 0.064 -0.092 12.773 -0.085 0.123 -15.709
total augmentation occupancy for first ion, spin component: 1
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0.001 0.001 0.065 -0.094 0.403 0.019 -0.026 0.075
------------------------ 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 28.31505 820.61256 -19.38814 8.06680 -146.90435 -608.86422
Hartree 758.14358 1284.27426 755.81382 -22.60097 -83.61273 -426.50555
E(xc) -204.18632 -203.67178 -204.43675 0.13783 -0.17307 -0.35680
Local -1359.78629 -2665.29783 -1328.62511 24.20587 222.53688 1018.31723
n-local 17.01906 16.33562 16.59295 0.35443 -0.23470 -0.55759
augment 6.81109 6.89004 8.02435 -0.58404 0.40174 0.72496
Kinetic 743.28439 730.83704 761.86894 -9.64680 7.97810 17.08680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8663756 -2.4870340 -2.6168810 -0.0668609 -0.0081431 -0.1551699
in kB -4.5924420 -3.9846694 -4.1927075 -0.1071230 -0.0130467 -0.2486096
external PRESSURE = -4.2566063 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
-----------------------------------------------------------------------------------------------
-.269E+02 0.149E+03 0.641E+02 0.262E+02 -.160E+03 -.728E+02 0.890E+00 0.109E+02 0.857E+01 0.388E-04 -.445E-03 0.626E-03
-.229E+02 -.445E+02 0.121E+03 0.911E+01 0.407E+02 -.132E+03 0.137E+02 0.389E+01 0.109E+02 0.741E-03 0.292E-03 0.497E-03
0.143E+02 0.685E+02 -.156E+03 -.346E+01 -.724E+02 0.172E+03 -.109E+02 0.416E+01 -.149E+02 0.312E-03 -.642E-03 0.459E-03
0.112E+03 -.158E+03 0.471E+02 -.146E+03 0.165E+03 -.643E+02 0.346E+02 -.678E+01 0.172E+02 -.948E-03 0.970E-03 -.244E-03
0.922E+02 0.147E+03 -.140E+01 -.947E+02 -.150E+03 0.120E+01 0.232E+01 0.232E+01 0.150E-01 -.517E-03 -.111E-03 0.958E-03
-.154E+03 0.677E+02 0.254E+02 0.157E+03 -.687E+02 -.253E+02 -.396E+01 0.930E+00 0.170E-01 0.836E-03 -.564E-03 0.334E-03
0.859E+02 -.421E+02 -.143E+03 -.871E+02 0.440E+02 0.145E+03 0.132E+01 -.209E+01 -.223E+01 0.499E-04 0.459E-03 -.684E-03
-.453E+02 -.142E+03 0.432E+02 0.455E+02 0.145E+03 -.432E+02 -.820E-01 -.319E+01 0.743E-01 0.134E-03 0.107E-02 0.251E-06
0.126E+01 0.457E+02 -.220E+02 -.800E+00 -.485E+02 0.236E+02 -.477E+00 0.278E+01 -.148E+01 -.452E-04 -.117E-03 0.111E-03
0.439E+02 0.178E+02 0.256E+02 -.464E+02 -.179E+02 -.274E+02 0.255E+01 0.928E-01 0.182E+01 -.946E-04 -.594E-04 0.798E-04
-.295E+02 0.292E+02 0.346E+02 0.308E+02 -.310E+02 -.370E+02 -.128E+01 0.176E+01 0.238E+01 0.950E-04 -.157E-03 -.792E-04
-.428E+02 0.185E+01 -.285E+02 0.448E+02 -.140E+01 0.308E+02 -.203E+01 -.471E+00 -.234E+01 0.109E-03 -.342E-04 0.141E-03
0.476E+02 0.104E+01 -.197E+02 -.508E+02 -.146E+01 0.202E+02 0.316E+01 0.423E+00 -.485E+00 -.953E-04 0.187E-04 0.221E-05
-.106E+02 -.187E+02 -.448E+02 0.121E+02 0.197E+02 0.476E+02 -.151E+01 -.105E+01 -.260E+01 0.314E-04 0.797E-04 0.515E-04
0.243E+02 -.290E+02 0.202E+02 -.271E+02 0.304E+02 -.211E+02 0.273E+01 -.136E+01 0.864E+00 -.397E-04 0.140E-03 0.308E-05
-.294E+02 -.193E+02 0.281E+02 0.316E+02 0.200E+02 -.301E+02 -.222E+01 -.669E+00 0.207E+01 0.479E-04 0.120E-03 -.821E-04
-.202E+02 -.277E+02 -.256E+02 0.210E+02 0.287E+02 0.282E+02 -.843E+00 -.105E+01 -.271E+01 -.114E-04 0.111E-03 0.972E-04
-.706E+02 -.552E+02 0.128E+02 0.781E+02 0.585E+02 -.145E+02 -.747E+01 -.321E+01 0.159E+01 -.765E-03 -.171E-03 0.158E-03
-----------------------------------------------------------------------------------------------
-.305E+02 -.745E+01 -.188E+02 0.426E-13 0.782E-13 -.604E-13 0.305E+02 0.743E+01 0.188E+02 -.121E-03 0.961E-03 0.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53457 2.68363 4.83347 0.247026 0.079222 -0.134271
5.40475 4.93348 3.65583 -0.009982 0.090495 -0.049295
3.11418 3.59118 6.94080 -0.098726 0.292560 0.269769
2.52224 6.12896 6.11108 -0.026278 0.014893 -0.008693
3.25215 2.42219 5.81049 -0.134658 -0.269535 -0.179166
5.85018 3.48490 4.27849 -0.073794 -0.061057 0.046121
2.40283 5.02978 7.33939 0.096450 -0.198677 -0.064008
5.64917 6.56059 3.57225 0.092784 -0.056429 0.067825
3.47470 1.12669 6.50476 -0.011467 0.008167 0.035789
2.03245 2.38144 4.95150 0.013199 0.009654 0.046249
6.44307 2.67514 3.18859 0.027064 -0.060143 -0.028052
6.81382 3.71357 5.39364 -0.009379 -0.013203 0.022602
0.95041 4.83190 7.56040 -0.043757 0.009163 -0.019252
3.10973 5.51892 8.54840 0.034758 -0.002338 0.101465
4.37074 7.20089 3.17277 -0.077390 0.049017 -0.036884
6.71614 6.88121 2.57698 -0.029390 -0.000567 0.048202
6.05041 7.07441 4.92486 -0.008650 0.000294 -0.063218
3.40931 6.48628 5.94687 0.012191 0.108484 -0.055181
-----------------------------------------------------------------------------------
total drift: -0.026039 -0.025772 -0.000498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3990664391 eV
energy without entropy= -90.4156481693 energy(sigma->0) = -90.40459368
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.986 0.004 4.223
2 1.233 2.977 0.005 4.215
3 1.237 2.974 0.005 4.216
4 1.247 2.942 0.011 4.200
5 0.671 0.964 0.316 1.951
6 0.669 0.960 0.312 1.941
7 0.677 0.963 0.297 1.937
8 0.687 0.979 0.204 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 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 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.687
User time (sec): 156.471
System time (sec): 1.216
Elapsed time (sec): 157.868
Maximum memory used (kb): 889572.
Average memory used (kb): N/A
Minor page faults: 150350
Major page faults: 0
Voluntary context switches: 3248