./iterations/neb0_image02_iter237_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 07:33:36
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 0.459 0.262 0.491- 6 1.64 5 1.64
2 0.530 0.491 0.367- 6 1.64 8 1.65
3 0.314 0.357 0.699- 5 1.64 7 1.65
4 0.262 0.610 0.604- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.348 0.428- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.246 0.504 0.731- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.559 0.653 0.358- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.343 0.109 0.656- 5 1.49
10 0.207 0.241 0.496- 5 1.49
11 0.643 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.50
13 0.099 0.488 0.746- 7 1.48
14 0.313 0.554 0.854- 7 1.49
15 0.434 0.720 0.312- 8 1.49
16 0.670 0.681 0.263- 8 1.49
17 0.597 0.706 0.492- 8 1.50
18 0.340 0.666 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)
0.459470230 0.261679530 0.490776070
0.530269760 0.490813840 0.366933580
0.313680380 0.356746410 0.699080950
0.261807080 0.609542600 0.604440970
0.326869690 0.239374840 0.584858580
0.583793920 0.348158600 0.428450260
0.245824270 0.503914810 0.730539880
0.559021150 0.652763870 0.357707960
0.343110750 0.109327300 0.655645890
0.206934570 0.240538480 0.496170160
0.642883430 0.267855780 0.317942170
0.683362500 0.377260060 0.536111400
0.099009220 0.488102360 0.746213130
0.312633600 0.554033420 0.853994490
0.434217630 0.719526780 0.312071540
0.670132320 0.680835470 0.262512520
0.596675270 0.706349860 0.492282110
0.340390480 0.665694060 0.595326340
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)
0.45947023 0.26167953 0.49077607
0.53026976 0.49081384 0.36693358
0.31368038 0.35674641 0.69908095
0.26180708 0.60954260 0.60444097
0.32686969 0.23937484 0.58485858
0.58379392 0.34815860 0.42845026
0.24582427 0.50391481 0.73053988
0.55902115 0.65276387 0.35770796
0.34311075 0.10932730 0.65564589
0.20693457 0.24053848 0.49617016
0.64288343 0.26785578 0.31794217
0.68336250 0.37726006 0.53611140
0.09900922 0.48810236 0.74621313
0.31263360 0.55403342 0.85399449
0.43421763 0.71952678 0.31207154
0.67013232 0.68083547 0.26251252
0.59667527 0.70634986 0.49228211
0.34039048 0.66569406 0.59532634
position of ions in cartesian coordinates (Angst):
4.59470230 2.61679530 4.90776070
5.30269760 4.90813840 3.66933580
3.13680380 3.56746410 6.99080950
2.61807080 6.09542600 6.04440970
3.26869690 2.39374840 5.84858580
5.83793920 3.48158600 4.28450260
2.45824270 5.03914810 7.30539880
5.59021150 6.52763870 3.57707960
3.43110750 1.09327300 6.55645890
2.06934570 2.40538480 4.96170160
6.42883430 2.67855780 3.17942170
6.83362500 3.77260060 5.36111400
0.99009220 4.88102360 7.46213130
3.12633600 5.54033420 8.53994490
4.34217630 7.19526780 3.12071540
6.70132320 6.80835470 2.62512520
5.96675270 7.06349860 4.92282110
3.40390480 6.65694060 5.95326340
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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) : 0.3660453E+03 (-0.1429434E+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 = 840.61863360
-Hartree energ DENC = -2635.68647492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79060164
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00002412
eigenvalues EBANDS = -271.40226771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.04533473 eV
energy without entropy = 366.04531061 energy(sigma->0) = 366.04532669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3657178E+03 (-0.3552465E+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 = 840.61863360
-Hartree energ DENC = -2635.68647492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79060164
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00371565
eigenvalues EBANDS = -637.12375681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.32753716 eV
energy without entropy = 0.32382151 energy(sigma->0) = 0.32629861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9599512E+02 (-0.9566467E+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 = 840.61863360
-Hartree energ DENC = -2635.68647492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79060164
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02182980
eigenvalues EBANDS = -733.13699561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66758750 eV
energy without entropy = -95.68941729 energy(sigma->0) = -95.67486410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4555316E+01 (-0.4544819E+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 = 840.61863360
-Hartree energ DENC = -2635.68647492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79060164
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02692700
eigenvalues EBANDS = -737.69740903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22290371 eV
energy without entropy = -100.24983071 energy(sigma->0) = -100.23187938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9076652E-01 (-0.9073247E-01)
number of electron 50.0000114 magnetization
augmentation part 2.6710439 magnetization
Broyden mixing:
rms(total) = 0.22178E+01 rms(broyden)= 0.22168E+01
rms(prec ) = 0.27297E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2635.68647492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79060164
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02661222
eigenvalues EBANDS = -737.78786076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31367023 eV
energy without entropy = -100.34028245 energy(sigma->0) = -100.32254097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8644219E+01 (-0.3097731E+01)
number of electron 50.0000092 magnetization
augmentation part 2.1077315 magnetization
Broyden mixing:
rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.13016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2738.78425349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56428887
PAW double counting = 3099.04629744 -3037.45839613
entropy T*S EENTRO = 0.02316451
eigenvalues EBANDS = -631.31433675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66945076 eV
energy without entropy = -91.69261527 energy(sigma->0) = -91.67717227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8144000E+00 (-0.1820571E+00)
number of electron 50.0000090 magnetization
augmentation part 2.0201966 magnetization
Broyden mixing:
rms(total) = 0.48416E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.59043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
1.1448 1.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2764.86403731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64960408
PAW double counting = 4717.63753956 -4656.15722340
entropy T*S EENTRO = 0.02182450
eigenvalues EBANDS = -606.39654295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85505073 eV
energy without entropy = -90.87687523 energy(sigma->0) = -90.86232557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3802579E+00 (-0.5554474E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0438659 magnetization
Broyden mixing:
rms(total) = 0.16934E+00 rms(broyden)= 0.16933E+00
rms(prec ) = 0.22987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.2006 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2779.60315088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87761576
PAW double counting = 5420.63378076 -5359.15254570
entropy T*S EENTRO = 0.02154891
eigenvalues EBANDS = -592.50582645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47479281 eV
energy without entropy = -90.49634172 energy(sigma->0) = -90.48197578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8540238E-01 (-0.1355155E-01)
number of electron 50.0000092 magnetization
augmentation part 2.0470839 magnetization
Broyden mixing:
rms(total) = 0.42837E-01 rms(broyden)= 0.42814E-01
rms(prec ) = 0.84557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
2.3998 1.1048 1.1048 1.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2795.59529916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91649284
PAW double counting = 5730.31680917 -5668.89149305
entropy T*S EENTRO = 0.02129377
eigenvalues EBANDS = -577.41097880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38939044 eV
energy without entropy = -90.41068421 energy(sigma->0) = -90.39648836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4824524E-02 (-0.4862793E-02)
number of electron 50.0000091 magnetization
augmentation part 2.0363132 magnetization
Broyden mixing:
rms(total) = 0.32823E-01 rms(broyden)= 0.32808E-01
rms(prec ) = 0.54497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
2.2523 2.2523 0.9214 1.1229 1.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2804.37205017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29275502
PAW double counting = 5769.34206124 -5707.93154600
entropy T*S EENTRO = 0.02095799
eigenvalues EBANDS = -568.99052878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38456591 eV
energy without entropy = -90.40552390 energy(sigma->0) = -90.39155191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3686255E-02 (-0.7660137E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0394380 magnetization
Broyden mixing:
rms(total) = 0.11946E-01 rms(broyden)= 0.11944E-01
rms(prec ) = 0.31134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.6598 2.0442 1.0773 1.0773 1.2019 1.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2804.86932695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21769377
PAW double counting = 5712.78700330 -5651.34188119
entropy T*S EENTRO = 0.02091051
eigenvalues EBANDS = -568.45643640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38825217 eV
energy without entropy = -90.40916268 energy(sigma->0) = -90.39522234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3026366E-02 (-0.6519123E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0430975 magnetization
Broyden mixing:
rms(total) = 0.13293E-01 rms(broyden)= 0.13284E-01
rms(prec ) = 0.23671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5145
2.6347 2.6347 0.9739 1.1423 1.1423 1.0369 1.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2807.33250803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29350436
PAW double counting = 5713.79807240 -5652.34168114
entropy T*S EENTRO = 0.02064975
eigenvalues EBANDS = -566.08310066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39127853 eV
energy without entropy = -90.41192828 energy(sigma->0) = -90.39816178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2654698E-02 (-0.1856575E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0411247 magnetization
Broyden mixing:
rms(total) = 0.81386E-02 rms(broyden)= 0.81366E-02
rms(prec ) = 0.15054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
3.3410 2.5352 2.0406 0.9301 1.0798 1.0798 1.0597 1.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2808.35680159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29036393
PAW double counting = 5697.73702436 -5636.27835025
entropy T*S EENTRO = 0.02061707
eigenvalues EBANDS = -565.06057154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39393323 eV
energy without entropy = -90.41455030 energy(sigma->0) = -90.40080559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3111987E-02 (-0.1308048E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0398246 magnetization
Broyden mixing:
rms(total) = 0.68962E-02 rms(broyden)= 0.68939E-02
rms(prec ) = 0.10144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6960
4.2455 2.4429 2.4429 1.1561 1.1561 1.0610 0.8880 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2809.85003341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33189627
PAW double counting = 5708.96397601 -5647.50537315
entropy T*S EENTRO = 0.02049562
eigenvalues EBANDS = -563.61179136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39704522 eV
energy without entropy = -90.41754083 energy(sigma->0) = -90.40387709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1799689E-02 (-0.3192216E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0390920 magnetization
Broyden mixing:
rms(total) = 0.50790E-02 rms(broyden)= 0.50783E-02
rms(prec ) = 0.73233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7852
5.1514 2.6626 2.4118 1.4696 1.0564 1.0564 1.0756 1.0756 0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2810.33321505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34351873
PAW double counting = 5710.86904209 -5649.41240348
entropy T*S EENTRO = 0.02043079
eigenvalues EBANDS = -563.14000278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39884491 eV
energy without entropy = -90.41927570 energy(sigma->0) = -90.40565517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1463976E-02 (-0.1007785E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0414045 magnetization
Broyden mixing:
rms(total) = 0.40561E-02 rms(broyden)= 0.40507E-02
rms(prec ) = 0.55111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8266
5.8595 2.7807 2.5615 1.7562 1.0192 1.0192 1.1276 1.1276 0.9795 0.9795
0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2810.18955887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32368352
PAW double counting = 5703.77934435 -5642.31800892
entropy T*S EENTRO = 0.02043752
eigenvalues EBANDS = -563.26999128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40030888 eV
energy without entropy = -90.42074640 energy(sigma->0) = -90.40712139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5931197E-03 (-0.1392304E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0410579 magnetization
Broyden mixing:
rms(total) = 0.25982E-02 rms(broyden)= 0.25980E-02
rms(prec ) = 0.32847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8084
6.1126 2.8632 2.2699 2.1454 1.0466 1.0466 1.1653 1.1653 1.0157 1.0157
0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2810.27191470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32537867
PAW double counting = 5706.16482655 -5644.70503984
entropy T*S EENTRO = 0.02045636
eigenvalues EBANDS = -563.18839383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40090200 eV
energy without entropy = -90.42135836 energy(sigma->0) = -90.40772079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3121380E-03 (-0.8988557E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0408443 magnetization
Broyden mixing:
rms(total) = 0.84061E-03 rms(broyden)= 0.83911E-03
rms(prec ) = 0.12491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9375
7.0732 3.5497 2.5559 2.2355 1.4854 1.0608 1.0608 1.1528 1.1528 1.0279
1.0279 0.9024 0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2810.22371043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32187509
PAW double counting = 5707.02639979 -5645.56626030
entropy T*S EENTRO = 0.02043237
eigenvalues EBANDS = -563.23373545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40121414 eV
energy without entropy = -90.42164651 energy(sigma->0) = -90.40802493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.1837446E-03 (-0.3591057E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0404797 magnetization
Broyden mixing:
rms(total) = 0.68145E-03 rms(broyden)= 0.68057E-03
rms(prec ) = 0.90000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9115
7.2641 3.9103 2.6010 2.2006 1.6003 1.0636 1.0636 1.0930 1.0930 1.1073
1.1073 0.9667 0.8699 0.8201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2810.27059486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32465728
PAW double counting = 5709.44754856 -5647.98814757
entropy T*S EENTRO = 0.02042375
eigenvalues EBANDS = -563.18906983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40139788 eV
energy without entropy = -90.42182164 energy(sigma->0) = -90.40820580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3637896E-04 (-0.3559450E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0404744 magnetization
Broyden mixing:
rms(total) = 0.55895E-03 rms(broyden)= 0.55891E-03
rms(prec ) = 0.71846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9585
7.4473 4.0788 2.5598 2.5598 1.9572 1.0774 1.0774 1.4080 1.1740 1.1740
1.1083 1.1083 0.9311 0.8582 0.8582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2810.25980789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32412293
PAW double counting = 5708.93020494 -5647.47067376
entropy T*S EENTRO = 0.02043595
eigenvalues EBANDS = -563.19950122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40143426 eV
energy without entropy = -90.42187021 energy(sigma->0) = -90.40824625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.5559860E-04 (-0.1390595E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0405455 magnetization
Broyden mixing:
rms(total) = 0.32358E-03 rms(broyden)= 0.32323E-03
rms(prec ) = 0.41528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9649
7.6746 4.4483 2.8139 2.8139 2.0423 1.6128 1.0711 1.0711 1.0389 1.0389
1.1063 1.1063 0.9147 0.9147 0.8940 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2810.23690969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32329701
PAW double counting = 5707.61315943 -5646.15337203
entropy T*S EENTRO = 0.02044635
eigenvalues EBANDS = -563.22189573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40148986 eV
energy without entropy = -90.42193622 energy(sigma->0) = -90.40830531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4706391E-05 (-0.3397283E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0405455 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.61863360
-Hartree energ DENC = -2810.23777557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32334641
PAW double counting = 5707.66664937 -5646.20683308
entropy T*S EENTRO = 0.02043441
eigenvalues EBANDS = -563.22110090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40149457 eV
energy without entropy = -90.42192898 energy(sigma->0) = -90.40830604
--------------------------------------------------------------------------------------------------------
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 -79.7024 2 -79.7028 3 -79.6084 4 -79.6524 5 -93.1090
6 -93.1358 7 -92.9642 8 -92.8443 9 -39.6573 10 -39.6268
11 -39.6363 12 -39.6358 13 -39.5540 14 -39.6127 15 -39.8197
16 -39.8092 17 -39.8509 18 -43.9937
E-fermi : -5.8056 XC(G=0): -2.6737 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1943 2.00000
2 -24.0049 2.00000
3 -23.6664 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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-16.768 20.575 0.040 0.019 -0.004 -0.051 -0.024 0.005
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0.003 -0.004 -0.047 0.069 -10.335 0.062 -0.092 12.775
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.002 0.064 -0.095 0.396 0.018 -0.027 0.073
------------------------ 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 -18.02090 863.08514 -4.44767 8.28228 -165.97718 -601.61970
Hartree 730.02724 1308.21084 772.01422 -29.40846 -96.19777 -428.00236
E(xc) -204.13185 -203.47620 -204.29846 0.19338 -0.18338 -0.32634
Local -1290.29632 -2726.58623 -1359.77931 33.98569 253.80021 1015.19718
n-local 16.74765 16.59424 16.16453 0.21119 -0.30787 -0.26004
augment 7.14392 6.53978 8.05585 -0.76993 0.41438 0.55094
Kinetic 747.73636 724.92777 761.49602 -12.60551 8.53588 14.39657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2608597 -3.1716124 -3.2617531 -0.1113468 0.0842695 -0.0637448
in kB -5.2244754 -5.0814855 -5.2259068 -0.1783973 0.1350147 -0.1021305
external PRESSURE = -5.1772893 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
-----------------------------------------------------------------------------------------------
-.388E+02 0.158E+03 0.522E+02 0.401E+02 -.170E+03 -.584E+02 -.131E+01 0.130E+02 0.623E+01 0.179E-03 -.228E-03 0.600E-03
-.122E+02 -.412E+02 0.125E+03 -.407E+01 0.370E+02 -.135E+03 0.163E+02 0.423E+01 0.105E+02 0.100E-02 0.443E-03 0.351E-03
0.166E+02 0.703E+02 -.163E+03 -.613E+01 -.755E+02 0.179E+03 -.105E+02 0.521E+01 -.165E+02 0.221E-03 -.667E-03 0.595E-03
0.105E+03 -.145E+03 0.518E+02 -.136E+03 0.143E+03 -.727E+02 0.306E+02 0.242E+01 0.209E+02 -.854E-03 0.770E-03 -.328E-03
0.939E+02 0.145E+03 -.710E+00 -.966E+02 -.147E+03 0.481E+00 0.275E+01 0.238E+01 0.198E+00 -.907E-03 -.149E-04 0.135E-02
-.155E+03 0.628E+02 0.312E+02 0.159E+03 -.635E+02 -.312E+02 -.392E+01 0.682E+00 0.367E-01 0.139E-02 -.553E-03 0.252E-03
0.856E+02 -.486E+02 -.140E+03 -.874E+02 0.504E+02 0.142E+03 0.177E+01 -.173E+01 -.235E+01 0.137E-03 0.104E-03 -.611E-03
-.478E+02 -.141E+03 0.457E+02 0.483E+02 0.145E+03 -.459E+02 -.514E+00 -.317E+01 0.158E+00 0.185E-03 0.137E-02 0.351E-04
0.310E+01 0.453E+02 -.222E+02 -.277E+01 -.480E+02 0.237E+02 -.347E+00 0.276E+01 -.152E+01 -.704E-04 -.103E-03 0.119E-03
0.439E+02 0.168E+02 0.264E+02 -.464E+02 -.168E+02 -.283E+02 0.252E+01 -.272E-01 0.188E+01 -.113E-03 -.514E-04 0.984E-04
-.294E+02 0.284E+02 0.351E+02 0.307E+02 -.301E+02 -.374E+02 -.126E+01 0.172E+01 0.237E+01 0.103E-03 -.121E-03 -.350E-04
-.438E+02 -.400E-01 -.271E+02 0.459E+02 0.599E+00 0.293E+02 -.208E+01 -.595E+00 -.225E+01 0.108E-03 -.390E-04 0.877E-04
0.487E+02 -.496E+00 -.180E+02 -.519E+02 0.143E+00 0.184E+02 0.317E+01 0.321E+00 -.330E+00 -.727E-04 0.275E-05 -.330E-05
-.938E+01 -.193E+02 -.448E+02 0.108E+02 0.203E+02 0.473E+02 -.140E+01 -.104E+01 -.262E+01 0.167E-04 0.540E-04 0.417E-04
0.235E+02 -.293E+02 0.218E+02 -.262E+02 0.307E+02 -.228E+02 0.265E+01 -.140E+01 0.978E+00 0.175E-04 0.129E-03 0.234E-04
-.310E+02 -.188E+02 0.276E+02 0.333E+02 0.194E+02 -.296E+02 -.233E+01 -.593E+00 0.200E+01 0.905E-05 0.116E-03 -.257E-04
-.205E+02 -.283E+02 -.251E+02 0.213E+02 0.294E+02 0.278E+02 -.813E+00 -.110E+01 -.272E+01 -.237E-04 0.111E-03 0.450E-04
-.615E+02 -.715E+02 0.583E+01 0.681E+02 0.763E+02 -.674E+01 -.661E+01 -.493E+01 0.983E+00 -.596E-03 -.281E-03 0.857E-04
-----------------------------------------------------------------------------------------------
-.287E+02 -.181E+02 -.179E+02 0.426E-13 0.000E+00 0.133E-13 0.287E+02 0.181E+02 0.179E+02 0.734E-03 0.104E-02 0.268E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59470 2.61680 4.90776 0.030948 0.021061 -0.012573
5.30270 4.90814 3.66934 0.017822 -0.048757 0.001136
3.13680 3.56746 6.99081 -0.003602 0.047804 -0.038932
2.61807 6.09543 6.04441 -0.006489 0.082092 -0.022467
3.26870 2.39375 5.84859 0.050912 0.012838 -0.028508
5.83794 3.48159 4.28450 0.021230 -0.043731 0.022765
2.45824 5.03915 7.30540 -0.011929 -0.015129 0.014266
5.59021 6.52764 3.57708 -0.005526 -0.018706 -0.015393
3.43111 1.09327 6.55646 -0.011512 0.047038 -0.031789
2.06935 2.40538 4.96170 0.012520 -0.019495 0.032250
6.42883 2.67856 3.17942 -0.024461 0.018572 0.048078
6.83363 3.77260 5.36111 -0.037441 -0.035512 -0.023682
0.99009 4.88102 7.46213 0.003402 -0.031320 0.022865
3.12634 5.54033 8.53994 -0.011302 0.021021 -0.037614
4.34218 7.19527 3.12072 -0.034542 0.022268 -0.022089
6.70132 6.80835 2.62513 0.014847 0.014345 -0.024148
5.96675 7.06350 4.92282 -0.019198 -0.001191 0.040597
3.40390 6.65694 5.95326 0.014321 -0.073197 0.075238
-----------------------------------------------------------------------------------
total drift: 0.006226 -0.015732 -0.017945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4014945676 eV
energy without entropy= -90.4219289756 energy(sigma->0) = -90.40830604
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.219
2 1.235 2.972 0.005 4.212
3 1.238 2.969 0.005 4.211
4 1.244 2.948 0.010 4.202
5 0.670 0.954 0.307 1.931
6 0.669 0.956 0.308 1.933
7 0.675 0.959 0.298 1.932
8 0.687 0.982 0.204 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.069
User time (sec): 158.213
System time (sec): 0.856
Elapsed time (sec): 159.216
Maximum memory used (kb): 894968.
Average memory used (kb): N/A
Minor page faults: 175055
Major page faults: 0
Voluntary context switches: 3367