iterations/neb0_image07_iter126_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:21:29
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 0.470 0.226 0.491- 5 1.64 6 1.65
2 0.572 0.465 0.408- 6 1.64 8 1.64
3 0.322 0.352 0.679- 5 1.65 7 1.65
4 0.365 0.578 0.534- 7 1.65 8 1.65
5 0.330 0.222 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.605 0.309 0.448- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.297 0.515 0.671- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.503 0.609 0.449- 16 1.48 17 1.50 2 1.64 4 1.65
9 0.330 0.099 0.661- 5 1.49
10 0.215 0.224 0.484- 5 1.49
11 0.658 0.243 0.326- 6 1.49
12 0.702 0.313 0.561- 6 1.50
13 0.151 0.542 0.663- 7 1.49
14 0.360 0.576 0.792- 7 1.49
15 0.348 0.838 0.441- 18 0.75
16 0.472 0.678 0.322- 8 1.48
17 0.595 0.691 0.534- 8 1.50
18 0.314 0.791 0.490- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469729830 0.226180180 0.491102130
0.571987020 0.465191910 0.407776970
0.321995470 0.352117150 0.679192490
0.365139300 0.577557820 0.533914680
0.330240060 0.222439950 0.578070210
0.604790930 0.309460900 0.447589680
0.297153540 0.515152360 0.670874140
0.503396760 0.608708300 0.449099590
0.329734200 0.099430610 0.661306020
0.214581450 0.224281880 0.483807840
0.658171260 0.243456390 0.325551050
0.702373350 0.312876090 0.561041690
0.151223910 0.542105460 0.663358840
0.359506980 0.575729370 0.791687030
0.348293690 0.837628030 0.440951220
0.472252270 0.677984520 0.322151410
0.595278200 0.691214270 0.534018940
0.314237880 0.791002740 0.489563990
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)
0.46972983 0.22618018 0.49110213
0.57198702 0.46519191 0.40777697
0.32199547 0.35211715 0.67919249
0.36513930 0.57755782 0.53391468
0.33024006 0.22243995 0.57807021
0.60479093 0.30946090 0.44758968
0.29715354 0.51515236 0.67087414
0.50339676 0.60870830 0.44909959
0.32973420 0.09943061 0.66130602
0.21458145 0.22428188 0.48380784
0.65817126 0.24345639 0.32555105
0.70237335 0.31287609 0.56104169
0.15122391 0.54210546 0.66335884
0.35950698 0.57572937 0.79168703
0.34829369 0.83762803 0.44095122
0.47225227 0.67798452 0.32215141
0.59527820 0.69121427 0.53401894
0.31423788 0.79100274 0.48956399
position of ions in cartesian coordinates (Angst):
4.69729830 2.26180180 4.91102130
5.71987020 4.65191910 4.07776970
3.21995470 3.52117150 6.79192490
3.65139300 5.77557820 5.33914680
3.30240060 2.22439950 5.78070210
6.04790930 3.09460900 4.47589680
2.97153540 5.15152360 6.70874140
5.03396760 6.08708300 4.49099590
3.29734200 0.99430610 6.61306020
2.14581450 2.24281880 4.83807840
6.58171260 2.43456390 3.25551050
7.02373350 3.12876090 5.61041690
1.51223910 5.42105460 6.63358840
3.59506980 5.75729370 7.91687030
3.48293690 8.37628030 4.40951220
4.72252270 6.77984520 3.22151410
5.95278200 6.91214270 5.34018940
3.14237880 7.91002740 4.89563990
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4059 (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) : 0.3757112E+03 (-0.1427463E+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 = 1099.90119936
-Hartree energ DENC = -2891.74903429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22364877
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00971667
eigenvalues EBANDS = -265.37968135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.71123381 eV
energy without entropy = 375.72095048 energy(sigma->0) = 375.71447270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3724176E+03 (-0.3598131E+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 = 1099.90119936
-Hartree energ DENC = -2891.74903429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22364877
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00561672
eigenvalues EBANDS = -637.81260742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29364113 eV
energy without entropy = 3.28802440 energy(sigma->0) = 3.29176889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9967645E+02 (-0.9934911E+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 = 1099.90119936
-Hartree energ DENC = -2891.74903429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22364877
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01497835
eigenvalues EBANDS = -737.49842302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.38281284 eV
energy without entropy = -96.39779119 energy(sigma->0) = -96.38780563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4600178E+01 (-0.4588144E+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 = 1099.90119936
-Hartree energ DENC = -2891.74903429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22364877
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01960971
eigenvalues EBANDS = -742.10323206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98299053 eV
energy without entropy = -101.00260023 energy(sigma->0) = -100.98952710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9321316E-01 (-0.9317684E-01)
number of electron 50.0000035 magnetization
augmentation part 2.6959535 magnetization
Broyden mixing:
rms(total) = 0.22587E+01 rms(broyden)= 0.22578E+01
rms(prec ) = 0.27607E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -2891.74903429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22364877
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01924032
eigenvalues EBANDS = -742.19607583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07620368 eV
energy without entropy = -101.09544401 energy(sigma->0) = -101.08261712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8576895E+01 (-0.3071582E+01)
number of electron 50.0000031 magnetization
augmentation part 2.1289060 magnetization
Broyden mixing:
rms(total) = 0.11820E+01 rms(broyden)= 0.11816E+01
rms(prec ) = 0.13137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -2993.31028012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99362542
PAW double counting = 3143.70824766 -3082.08759827
entropy T*S EENTRO = 0.02031882
eigenvalues EBANDS = -637.35997304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.49930895 eV
energy without entropy = -92.51962778 energy(sigma->0) = -92.50608190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8497413E+00 (-0.1659331E+00)
number of electron 50.0000031 magnetization
augmentation part 2.0422882 magnetization
Broyden mixing:
rms(total) = 0.48034E+00 rms(broyden)= 0.48028E+00
rms(prec ) = 0.58489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1149 1.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3019.66968187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13715210
PAW double counting = 4838.58933121 -4777.09157065
entropy T*S EENTRO = 0.01762933
eigenvalues EBANDS = -612.16877837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64956770 eV
energy without entropy = -91.66719703 energy(sigma->0) = -91.65544415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3779861E+00 (-0.5540916E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0615789 magnetization
Broyden mixing:
rms(total) = 0.16279E+00 rms(broyden)= 0.16277E+00
rms(prec ) = 0.22261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.1853 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3035.33279048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42522327
PAW double counting = 5595.19068246 -5533.70093269
entropy T*S EENTRO = 0.01541101
eigenvalues EBANDS = -597.40552570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27158158 eV
energy without entropy = -91.28699258 energy(sigma->0) = -91.27671858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8312736E-01 (-0.1299552E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0634829 magnetization
Broyden mixing:
rms(total) = 0.42407E-01 rms(broyden)= 0.42386E-01
rms(prec ) = 0.86080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
2.4744 1.0952 1.0952 1.7076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3051.18357898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42012651
PAW double counting = 5889.52047474 -5828.08398956
entropy T*S EENTRO = 0.01503792
eigenvalues EBANDS = -582.41287539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18845421 eV
energy without entropy = -91.20349213 energy(sigma->0) = -91.19346685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9554115E-02 (-0.4728475E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0529300 magnetization
Broyden mixing:
rms(total) = 0.30821E-01 rms(broyden)= 0.30809E-01
rms(prec ) = 0.53408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
2.4945 2.4945 0.9507 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3061.52124920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82929661
PAW double counting = 5905.37294775 -5843.95124439
entropy T*S EENTRO = 0.01517364
eigenvalues EBANDS = -572.46017507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17890010 eV
energy without entropy = -91.19407374 energy(sigma->0) = -91.18395798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5140170E-02 (-0.1441040E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0608967 magnetization
Broyden mixing:
rms(total) = 0.16186E-01 rms(broyden)= 0.16177E-01
rms(prec ) = 0.30734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
2.7999 2.1496 1.7913 0.9329 1.1400 1.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3062.53057289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71423822
PAW double counting = 5812.89608906 -5751.42444582
entropy T*S EENTRO = 0.01510140
eigenvalues EBANDS = -571.39080080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18404027 eV
energy without entropy = -91.19914167 energy(sigma->0) = -91.18907407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2633162E-02 (-0.3022157E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0617807 magnetization
Broyden mixing:
rms(total) = 0.13986E-01 rms(broyden)= 0.13986E-01
rms(prec ) = 0.21959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7732
3.5424 2.6396 1.8877 0.9787 1.0678 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3065.34407384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80773591
PAW double counting = 5833.17199678 -5771.69738272
entropy T*S EENTRO = 0.01503665
eigenvalues EBANDS = -568.67633676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18667343 eV
energy without entropy = -91.20171008 energy(sigma->0) = -91.19168565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.3925463E-02 (-0.3094863E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0570365 magnetization
Broyden mixing:
rms(total) = 0.58834E-02 rms(broyden)= 0.58753E-02
rms(prec ) = 0.99784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7998
4.1924 2.4436 2.3433 0.9880 1.1102 1.1102 1.1052 1.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3067.25736427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84366095
PAW double counting = 5843.23849445 -5781.76959460
entropy T*S EENTRO = 0.01505784
eigenvalues EBANDS = -566.79720382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19059889 eV
energy without entropy = -91.20565673 energy(sigma->0) = -91.19561817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2350645E-02 (-0.4443543E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0570460 magnetization
Broyden mixing:
rms(total) = 0.49223E-02 rms(broyden)= 0.49218E-02
rms(prec ) = 0.72619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9599
5.6033 2.6525 2.5322 1.5644 0.9205 1.0996 1.0996 1.0833 1.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3067.85344591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85671080
PAW double counting = 5849.57220353 -5788.10294107
entropy T*S EENTRO = 0.01507711
eigenvalues EBANDS = -566.21690455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19294954 eV
energy without entropy = -91.20802664 energy(sigma->0) = -91.19797524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2593737E-02 (-0.3220755E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0575450 magnetization
Broyden mixing:
rms(total) = 0.29023E-02 rms(broyden)= 0.29018E-02
rms(prec ) = 0.41172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9692
6.2940 2.7785 2.3201 2.0231 1.1091 1.1091 0.9335 0.9335 1.0957 1.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3068.05920768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85324987
PAW double counting = 5845.96807786 -5784.49984382
entropy T*S EENTRO = 0.01509525
eigenvalues EBANDS = -566.00926532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19554328 eV
energy without entropy = -91.21063853 energy(sigma->0) = -91.20057503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8746742E-03 (-0.2222021E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0588291 magnetization
Broyden mixing:
rms(total) = 0.20734E-02 rms(broyden)= 0.20717E-02
rms(prec ) = 0.28629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0479
6.7277 3.2664 2.6250 1.9858 1.1596 1.1596 1.4152 1.1621 1.1621 0.9316
0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3067.84086132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83663329
PAW double counting = 5838.62310457 -5777.15197689
entropy T*S EENTRO = 0.01507628
eigenvalues EBANDS = -566.21474443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19641795 eV
energy without entropy = -91.21149423 energy(sigma->0) = -91.20144338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.6182415E-03 (-0.8167374E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0584854 magnetization
Broyden mixing:
rms(total) = 0.10087E-02 rms(broyden)= 0.10081E-02
rms(prec ) = 0.13170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0674
7.1871 3.7795 2.6556 2.2754 1.7926 1.1092 1.1092 1.0947 1.0947 0.9115
0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3067.88252228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83886894
PAW double counting = 5841.88933400 -5780.41921291
entropy T*S EENTRO = 0.01506536
eigenvalues EBANDS = -566.17491984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19703619 eV
energy without entropy = -91.21210155 energy(sigma->0) = -91.20205798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1501939E-03 (-0.1616526E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0583648 magnetization
Broyden mixing:
rms(total) = 0.62254E-03 rms(broyden)= 0.62245E-03
rms(prec ) = 0.81123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0518
7.4581 4.0175 2.6432 2.3852 1.7653 1.1306 1.1306 1.1139 1.1139 1.0526
1.0526 0.9052 0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3067.85792091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83784557
PAW double counting = 5842.03217288 -5780.56211347
entropy T*S EENTRO = 0.01506627
eigenvalues EBANDS = -566.19858728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19718638 eV
energy without entropy = -91.21225266 energy(sigma->0) = -91.20220848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4974855E-04 (-0.8837054E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0582836 magnetization
Broyden mixing:
rms(total) = 0.28956E-03 rms(broyden)= 0.28918E-03
rms(prec ) = 0.39376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0240
7.6110 4.1848 2.4832 2.4832 1.5125 1.5125 1.1811 1.1811 1.1839 1.1839
0.9906 0.9906 0.9638 0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3067.85347683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83775629
PAW double counting = 5841.86491720 -5780.39494196
entropy T*S EENTRO = 0.01507343
eigenvalues EBANDS = -566.20291482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19723613 eV
energy without entropy = -91.21230956 energy(sigma->0) = -91.20226061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3735147E-04 (-0.3997620E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0582814 magnetization
Broyden mixing:
rms(total) = 0.23865E-03 rms(broyden)= 0.23860E-03
rms(prec ) = 0.31554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0780
7.8845 4.7171 2.7708 2.6316 1.9195 1.9195 1.1162 1.1162 1.1079 1.1079
1.0867 1.0867 0.9429 0.9429 0.8201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3067.85255953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83779743
PAW double counting = 5842.17151297 -5780.70160462
entropy T*S EENTRO = 0.01507732
eigenvalues EBANDS = -566.20384761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19727348 eV
energy without entropy = -91.21235081 energy(sigma->0) = -91.20229926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1948392E-04 (-0.2849770E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0582454 magnetization
Broyden mixing:
rms(total) = 0.18695E-03 rms(broyden)= 0.18692E-03
rms(prec ) = 0.23145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0417
7.8840 4.8587 2.7541 2.7541 1.8646 1.8646 1.2241 1.2241 1.1669 1.1669
1.1356 1.1356 0.9209 0.9209 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3067.85878013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83834759
PAW double counting = 5842.55755150 -5781.08776390
entropy T*S EENTRO = 0.01507616
eigenvalues EBANDS = -566.19807475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19729297 eV
energy without entropy = -91.21236913 energy(sigma->0) = -91.20231835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3044237E-05 (-0.1001364E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0582454 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.90119936
-Hartree energ DENC = -3067.86133160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83848738
PAW double counting = 5842.54906563 -5781.07930862
entropy T*S EENTRO = 0.01507153
eigenvalues EBANDS = -566.19563089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19729601 eV
energy without entropy = -91.21236755 energy(sigma->0) = -91.20231986
--------------------------------------------------------------------------------------------------------
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 -79.6896 2 -79.6623 3 -79.7155 4 -79.7303 5 -93.1367
6 -93.1243 7 -93.2075 8 -93.1775 9 -39.6747 10 -39.6498
11 -39.6385 12 -39.6166 13 -39.7377 14 -39.7570 15 -40.3735
16 -39.7117 17 -39.6848 18 -40.4689
E-fermi : -5.7309 XC(G=0): -2.5812 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3061 2.00000
2 -23.7898 2.00000
3 -23.7541 2.00000
4 -23.2195 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.681 -16.763 -0.038 -0.021 0.002 0.048 0.027 -0.003
-16.763 20.569 0.048 0.027 -0.003 -0.061 -0.034 0.004
-0.038 0.048 -10.247 0.013 -0.040 12.658 -0.017 0.053
-0.021 0.027 0.013 -10.250 0.061 -0.017 12.662 -0.081
0.002 -0.003 -0.040 0.061 -10.349 0.053 -0.081 12.794
0.048 -0.061 12.658 -0.017 0.053 -15.555 0.023 -0.071
0.027 -0.034 -0.017 12.662 -0.081 0.023 -15.560 0.109
-0.003 0.004 0.053 -0.081 12.794 -0.071 0.109 -15.737
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.132 0.072 -0.009 0.053 0.029 -0.003
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0.132 0.124 2.260 -0.028 0.077 0.277 -0.018 0.054
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-0.003 -0.001 0.054 -0.083 0.416 0.015 -0.023 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 146.33533 1229.35692 -275.79314 -57.54024 -83.47842 -726.68987
Hartree 844.19281 1679.04320 544.61273 -50.48041 -55.66438 -473.61038
E(xc) -204.51546 -203.92252 -204.77689 -0.02338 -0.14595 -0.66779
Local -1568.83711 -3468.00005 -856.80942 109.78542 134.25117 1175.66583
n-local 14.32723 14.73677 15.14204 0.26520 0.55622 1.01862
augment 7.64074 6.91989 7.89070 -0.09602 0.09061 0.73122
Kinetic 750.11683 732.03141 758.56693 -3.09740 4.34346 23.56935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2065894 -2.3013264 -3.6340026 -1.1868268 -0.0472922 0.0169895
in kB -5.1375249 -3.6871331 -5.8223165 -1.9015070 -0.0757705 0.0272203
external PRESSURE = -4.8823248 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.186E+03 0.655E+02 0.351E+02 -.201E+03 -.743E+02 -.960E+00 0.156E+02 0.874E+01 0.104E-04 -.639E-03 -.196E-03
-.144E+03 -.471E+02 0.150E+03 0.151E+03 0.495E+02 -.167E+03 -.672E+01 -.228E+01 0.165E+02 0.360E-03 0.809E-04 -.785E-03
0.765E+02 0.638E+02 -.200E+03 -.732E+02 -.700E+02 0.221E+03 -.335E+01 0.639E+01 -.212E+02 0.710E-04 -.321E-03 0.909E-03
0.104E+03 -.134E+03 0.268E+02 -.117E+03 0.140E+03 -.368E+02 0.136E+02 -.585E+01 0.102E+02 -.409E-03 0.257E-03 -.161E-03
0.115E+03 0.144E+03 -.105E+02 -.118E+03 -.146E+03 0.104E+02 0.261E+01 0.213E+01 0.461E-01 0.235E-03 0.316E-03 0.287E-03
-.166E+03 0.825E+02 0.363E+02 0.169E+03 -.834E+02 -.365E+02 -.324E+01 0.848E+00 0.217E+00 -.352E-03 0.249E-03 -.147E-03
0.103E+03 -.912E+02 -.134E+03 -.105E+03 0.929E+02 0.136E+03 0.187E+01 -.174E+01 -.251E+01 0.136E-03 -.400E-03 -.999E-05
-.725E+02 -.157E+03 0.598E+02 0.740E+02 0.159E+03 -.610E+02 -.155E+01 -.288E+01 0.128E+01 -.347E-04 -.403E-03 -.101E-03
0.100E+02 0.422E+02 -.279E+02 -.100E+02 -.449E+02 0.297E+02 0.115E-01 0.266E+01 -.180E+01 -.873E-05 -.788E-04 0.655E-04
0.452E+02 0.156E+02 0.274E+02 -.476E+02 -.156E+02 -.294E+02 0.244E+01 -.226E-01 0.199E+01 -.639E-04 -.958E-05 -.285E-04
-.294E+02 0.256E+02 0.400E+02 0.306E+02 -.270E+02 -.426E+02 -.113E+01 0.141E+01 0.265E+01 0.236E-04 -.421E-04 -.101E-03
-.449E+02 0.860E+01 -.292E+02 0.468E+02 -.863E+01 0.315E+02 -.204E+01 -.968E-01 -.235E+01 0.746E-04 0.117E-04 0.807E-04
0.511E+02 -.158E+02 -.109E+02 -.542E+02 0.164E+02 0.108E+02 0.314E+01 -.572E+00 0.162E+00 -.909E-04 0.788E-06 0.450E-04
-.764E+01 -.249E+02 -.482E+02 0.897E+01 0.262E+02 0.508E+02 -.133E+01 -.129E+01 -.259E+01 0.289E-04 0.379E-04 0.120E-03
0.958E+00 -.287E+02 0.219E+02 0.111E+01 0.319E+02 -.251E+02 -.222E+01 -.310E+01 0.324E+01 0.167E-04 0.359E-04 0.164E-04
0.160E+01 -.302E+02 0.454E+02 -.234E+01 0.317E+02 -.482E+02 0.669E+00 -.152E+01 0.280E+01 0.760E-06 0.536E-04 -.112E-03
-.362E+02 -.352E+02 -.189E+02 0.380E+02 0.368E+02 0.206E+02 -.190E+01 -.173E+01 -.175E+01 0.468E-04 0.737E-04 0.455E-04
0.249E+02 -.144E+02 -.691E+01 -.272E+02 0.116E+02 0.100E+02 0.232E+01 0.312E+01 -.323E+01 0.893E-05 0.160E-04 0.397E-04
-----------------------------------------------------------------------------------------------
-.223E+01 -.111E+02 -.124E+02 -.355E-13 0.551E-13 0.355E-13 0.223E+01 0.111E+02 0.124E+02 0.525E-04 -.762E-03 -.334E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69730 2.26180 4.91102 0.035769 0.068199 0.013237
5.71987 4.65192 4.07777 0.030125 0.109355 0.026105
3.21995 3.52117 6.79192 -0.033551 0.167797 0.012766
3.65139 5.77558 5.33915 -0.018934 -0.173286 0.187375
3.30240 2.22440 5.78070 0.045042 -0.087666 -0.035058
6.04791 3.09461 4.47590 0.055487 -0.033927 -0.025944
2.97154 5.15152 6.70874 0.082922 -0.063243 -0.155807
5.03397 6.08708 4.49100 0.034282 -0.201861 0.099365
3.29734 0.99431 6.61306 0.019060 0.021171 0.016096
2.14581 2.24282 4.83808 0.051570 0.019910 -0.003192
6.58171 2.43456 3.25551 0.046343 -0.007230 0.079907
7.02373 3.12876 5.61042 -0.076030 -0.128664 -0.068448
1.51224 5.42105 6.63359 -0.007615 0.029078 -0.005096
3.59507 5.75729 7.91687 0.002130 -0.010627 -0.025587
3.48294 8.37628 4.40951 -0.145884 0.158140 0.084840
4.72252 6.77985 3.22151 -0.065505 -0.019022 -0.026938
5.95278 6.91214 5.34019 -0.045811 -0.149280 -0.064676
3.14238 7.91003 4.89564 -0.009399 0.301157 -0.108945
-----------------------------------------------------------------------------------
total drift: 0.004967 -0.003078 -0.007486
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1972960130 eV
energy without entropy= -91.2123675459 energy(sigma->0) = -91.20231986
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.235 2.977 0.005 4.217
3 1.239 2.965 0.005 4.209
4 1.235 2.972 0.005 4.212
5 0.672 0.956 0.304 1.932
6 0.671 0.953 0.306 1.930
7 0.673 0.952 0.299 1.924
8 0.673 0.950 0.302 1.925
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 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.151
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.71 1.23 26.10
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.161
User time (sec): 157.237
System time (sec): 0.924
Elapsed time (sec): 158.342
Maximum memory used (kb): 887256.
Average memory used (kb): N/A
Minor page faults: 175974
Major page faults: 0
Voluntary context switches: 2551