./iterations/neb0_image09_iter118_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:59:05
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 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 6 1.64 8 1.64
3 0.327 0.353 0.676- 7 1.64 5 1.65
4 0.371 0.582 0.540- 8 1.64 7 1.65
5 0.335 0.216 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.671- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.508 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.339 0.101 0.678- 5 1.49
10 0.218 0.211 0.494- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.48
14 0.351 0.574 0.796- 7 1.49
15 0.323 0.884 0.416- 18 0.75
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.665 0.535- 8 1.49
18 0.303 0.853 0.481- 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)
0.471793430 0.214786990 0.493949370
0.561930490 0.452081570 0.400895330
0.326788800 0.353037080 0.676428490
0.370736930 0.582087070 0.539752430
0.335171380 0.216238930 0.585154420
0.603679100 0.299343770 0.444533170
0.297148250 0.514639210 0.670866230
0.507893500 0.598785350 0.451464640
0.338711180 0.100690180 0.678393030
0.217841330 0.210767500 0.493541600
0.658855920 0.231116770 0.324920300
0.702342120 0.307476800 0.556016070
0.151186970 0.538423310 0.657380860
0.351465280 0.574187180 0.795708350
0.322567850 0.883812110 0.415854980
0.476342890 0.677670110 0.329893450
0.612230920 0.664740030 0.535391050
0.303399810 0.852634040 0.480914190
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)
0.47179343 0.21478699 0.49394937
0.56193049 0.45208157 0.40089533
0.32678880 0.35303708 0.67642849
0.37073693 0.58208707 0.53975243
0.33517138 0.21623893 0.58515442
0.60367910 0.29934377 0.44453317
0.29714825 0.51463921 0.67086623
0.50789350 0.59878535 0.45146464
0.33871118 0.10069018 0.67839303
0.21784133 0.21076750 0.49354160
0.65885592 0.23111677 0.32492030
0.70234212 0.30747680 0.55601607
0.15118697 0.53842331 0.65738086
0.35146528 0.57418718 0.79570835
0.32256785 0.88381211 0.41585498
0.47634289 0.67767011 0.32989345
0.61223092 0.66474003 0.53539105
0.30339981 0.85263404 0.48091419
position of ions in cartesian coordinates (Angst):
4.71793430 2.14786990 4.93949370
5.61930490 4.52081570 4.00895330
3.26788800 3.53037080 6.76428490
3.70736930 5.82087070 5.39752430
3.35171380 2.16238930 5.85154420
6.03679100 2.99343770 4.44533170
2.97148250 5.14639210 6.70866230
5.07893500 5.98785350 4.51464640
3.38711180 1.00690180 6.78393030
2.17841330 2.10767500 4.93541600
6.58855920 2.31116770 3.24920300
7.02342120 3.07476800 5.56016070
1.51186970 5.38423310 6.57380860
3.51465280 5.74187180 7.95708350
3.22567850 8.83812110 4.15854980
4.76342890 6.77670110 3.29893450
6.12230920 6.64740030 5.35391050
3.03399810 8.52634040 4.80914190
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4062 (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) : 0.3747283E+03 (-0.1428239E+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 = 1078.03726465
-Hartree energ DENC = -2869.15191333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09055626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01910354
eigenvalues EBANDS = -266.99156343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.72826569 eV
energy without entropy = 374.70916214 energy(sigma->0) = 374.72189784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722534E+03 (-0.3599060E+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 = 1078.03726465
-Hartree energ DENC = -2869.15191333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09055626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00369039
eigenvalues EBANDS = -639.22950542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.47491054 eV
energy without entropy = 2.47122015 energy(sigma->0) = 2.47368041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9930739E+02 (-0.9897300E+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 = 1078.03726465
-Hartree energ DENC = -2869.15191333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09055626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01445371
eigenvalues EBANDS = -738.54765853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.83247925 eV
energy without entropy = -96.84693296 energy(sigma->0) = -96.83729715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4431870E+01 (-0.4422599E+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 = 1078.03726465
-Hartree energ DENC = -2869.15191333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09055626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01848506
eigenvalues EBANDS = -742.98355997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26434934 eV
energy without entropy = -101.28283440 energy(sigma->0) = -101.27051103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8638414E-01 (-0.8634634E-01)
number of electron 50.0000053 magnetization
augmentation part 2.7006740 magnetization
Broyden mixing:
rms(total) = 0.22718E+01 rms(broyden)= 0.22710E+01
rms(prec ) = 0.27754E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -2869.15191333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09055626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01814099
eigenvalues EBANDS = -743.06960004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35073348 eV
energy without entropy = -101.36887448 energy(sigma->0) = -101.35678048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8673882E+01 (-0.3091554E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1323909 magnetization
Broyden mixing:
rms(total) = 0.11926E+01 rms(broyden)= 0.11923E+01
rms(prec ) = 0.13251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
1.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -2971.24740489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92860698
PAW double counting = 3158.27314680 -3096.66655179
entropy T*S EENTRO = 0.01709360
eigenvalues EBANDS = -637.65415817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67685163 eV
energy without entropy = -92.69394524 energy(sigma->0) = -92.68254950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8723668E+00 (-0.1714095E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0461847 magnetization
Broyden mixing:
rms(total) = 0.47977E+00 rms(broyden)= 0.47970E+00
rms(prec ) = 0.58387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
1.1116 1.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -2997.72217646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11283573
PAW double counting = 4880.18612473 -4818.70615710
entropy T*S EENTRO = 0.01513048
eigenvalues EBANDS = -612.36265805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80448483 eV
energy without entropy = -91.81961530 energy(sigma->0) = -91.80952832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3773907E+00 (-0.5418906E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0648628 magnetization
Broyden mixing:
rms(total) = 0.16351E+00 rms(broyden)= 0.16350E+00
rms(prec ) = 0.22290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1957 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3013.44008877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41740452
PAW double counting = 5649.69562780 -5588.22781833
entropy T*S EENTRO = 0.01395818
eigenvalues EBANDS = -597.55859340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42709415 eV
energy without entropy = -91.44105233 energy(sigma->0) = -91.43174688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8273206E-01 (-0.1315497E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0671418 magnetization
Broyden mixing:
rms(total) = 0.42513E-01 rms(broyden)= 0.42491E-01
rms(prec ) = 0.85969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5855
2.4446 1.0961 1.0961 1.7054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3029.27268220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42286641
PAW double counting = 5953.12768488 -5891.71255999
entropy T*S EENTRO = 0.01392444
eigenvalues EBANDS = -582.59601148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34436209 eV
energy without entropy = -91.35828653 energy(sigma->0) = -91.34900357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8811554E-02 (-0.4615725E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0564556 magnetization
Broyden mixing:
rms(total) = 0.30396E-01 rms(broyden)= 0.30384E-01
rms(prec ) = 0.53377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6481
2.4814 2.4814 0.9517 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3039.34643808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81503670
PAW double counting = 5964.23127224 -5902.83117750
entropy T*S EENTRO = 0.01423614
eigenvalues EBANDS = -572.89089588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33555054 eV
energy without entropy = -91.34978668 energy(sigma->0) = -91.34029592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4454733E-02 (-0.1321793E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0638821 magnetization
Broyden mixing:
rms(total) = 0.14300E-01 rms(broyden)= 0.14292E-01
rms(prec ) = 0.29963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6621
2.8143 1.9458 1.9458 0.9496 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3040.45931945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71570790
PAW double counting = 5882.82647954 -5821.37828414
entropy T*S EENTRO = 0.01417371
eigenvalues EBANDS = -571.73117868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34000527 eV
energy without entropy = -91.35417898 energy(sigma->0) = -91.34472984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2924780E-02 (-0.2950797E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0644136 magnetization
Broyden mixing:
rms(total) = 0.11776E-01 rms(broyden)= 0.11775E-01
rms(prec ) = 0.19875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7945
3.6756 2.5600 2.0248 0.9716 1.0233 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3043.50101463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81438036
PAW double counting = 5899.26667348 -5837.81541080
entropy T*S EENTRO = 0.01414653
eigenvalues EBANDS = -568.79412085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34293005 eV
energy without entropy = -91.35707659 energy(sigma->0) = -91.34764556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3914967E-02 (-0.1921090E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0612576 magnetization
Broyden mixing:
rms(total) = 0.44390E-02 rms(broyden)= 0.44342E-02
rms(prec ) = 0.87433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
4.5076 2.5592 2.1749 1.4751 0.9842 0.9842 1.1514 1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3045.24721820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83720538
PAW double counting = 5903.67267707 -5842.22411801
entropy T*S EENTRO = 0.01419757
eigenvalues EBANDS = -567.07200467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34684502 eV
energy without entropy = -91.36104259 energy(sigma->0) = -91.35157754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3286846E-02 (-0.5238589E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0613276 magnetization
Broyden mixing:
rms(total) = 0.30979E-02 rms(broyden)= 0.30964E-02
rms(prec ) = 0.52192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
5.6024 2.6825 2.3903 1.6092 0.9198 1.0707 1.0707 1.0879 1.0879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3045.76200927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83935166
PAW double counting = 5908.07726765 -5846.62867829
entropy T*S EENTRO = 0.01422512
eigenvalues EBANDS = -566.56270458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35013186 eV
energy without entropy = -91.36435699 energy(sigma->0) = -91.35487357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1611808E-02 (-0.1368468E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0609440 magnetization
Broyden mixing:
rms(total) = 0.31121E-02 rms(broyden)= 0.31118E-02
rms(prec ) = 0.43745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
6.2139 2.7620 2.1686 2.1686 0.9593 0.9593 1.2029 1.2029 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3045.97302537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84354523
PAW double counting = 5909.24088247 -5847.79403780
entropy T*S EENTRO = 0.01421472
eigenvalues EBANDS = -566.35573878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35174367 eV
energy without entropy = -91.36595840 energy(sigma->0) = -91.35648191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1248995E-02 (-0.3193707E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0621463 magnetization
Broyden mixing:
rms(total) = 0.19709E-02 rms(broyden)= 0.19687E-02
rms(prec ) = 0.26858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
6.8700 3.2286 2.5314 2.0092 1.1561 1.1561 1.2163 0.9421 0.9421 1.0268
1.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3045.76968861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82729436
PAW double counting = 5900.98979716 -5839.53979746
entropy T*S EENTRO = 0.01418944
eigenvalues EBANDS = -566.54720340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35299267 eV
energy without entropy = -91.36718211 energy(sigma->0) = -91.35772248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2347958E-03 (-0.3718831E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0620239 magnetization
Broyden mixing:
rms(total) = 0.13101E-02 rms(broyden)= 0.13099E-02
rms(prec ) = 0.17143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0020
7.0986 3.4108 2.5581 2.1316 1.5706 1.1594 1.1594 1.1378 1.1378 0.9435
0.9435 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3045.81114674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82956897
PAW double counting = 5902.93614356 -5841.48699860
entropy T*S EENTRO = 0.01420402
eigenvalues EBANDS = -566.50741451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35322746 eV
energy without entropy = -91.36743148 energy(sigma->0) = -91.35796214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2381177E-03 (-0.5332971E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0618176 magnetization
Broyden mixing:
rms(total) = 0.10240E-02 rms(broyden)= 0.10232E-02
rms(prec ) = 0.13067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0305
7.3232 4.1176 2.5209 2.5209 1.8176 1.1443 1.1443 1.0650 1.0650 0.9137
0.9137 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3045.79189028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82911242
PAW double counting = 5903.15327703 -5841.70420019
entropy T*S EENTRO = 0.01421395
eigenvalues EBANDS = -566.52639435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35346558 eV
energy without entropy = -91.36767953 energy(sigma->0) = -91.35820357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7985034E-04 (-0.7932470E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0617658 magnetization
Broyden mixing:
rms(total) = 0.52466E-03 rms(broyden)= 0.52460E-03
rms(prec ) = 0.67257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0365
7.6297 4.2955 2.7180 2.3581 1.9356 1.0711 1.0711 1.1721 1.1721 1.1385
1.1385 0.9390 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3045.77963938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82876162
PAW double counting = 5903.34166081 -5841.89266762
entropy T*S EENTRO = 0.01420777
eigenvalues EBANDS = -566.53828448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35354543 eV
energy without entropy = -91.36775320 energy(sigma->0) = -91.35828136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3620757E-04 (-0.1766219E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0616622 magnetization
Broyden mixing:
rms(total) = 0.42717E-03 rms(broyden)= 0.42651E-03
rms(prec ) = 0.55393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0170
7.7506 4.5691 2.6417 2.6417 1.6414 1.6414 0.9769 0.9769 1.1912 1.1912
1.1636 1.1636 0.9260 0.9260 0.8544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3045.79712933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82994798
PAW double counting = 5903.87618081 -5842.42740228
entropy T*S EENTRO = 0.01420209
eigenvalues EBANDS = -566.52179676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35358164 eV
energy without entropy = -91.36778373 energy(sigma->0) = -91.35831567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1683381E-04 (-0.3155903E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0616766 magnetization
Broyden mixing:
rms(total) = 0.32699E-03 rms(broyden)= 0.32697E-03
rms(prec ) = 0.41507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0226
7.9060 4.7998 2.8008 2.6239 1.9452 1.8786 1.0256 1.0256 1.2074 1.2074
1.1276 1.1276 0.9273 0.9273 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3045.78716931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82933548
PAW double counting = 5903.85139108 -5842.40255669
entropy T*S EENTRO = 0.01420435
eigenvalues EBANDS = -566.53121923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35359847 eV
energy without entropy = -91.36780282 energy(sigma->0) = -91.35833326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.5209570E-05 (-0.2094794E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0616766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.03726465
-Hartree energ DENC = -3045.78946597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82950172
PAW double counting = 5904.02109805 -5842.57229198
entropy T*S EENTRO = 0.01420686
eigenvalues EBANDS = -566.52906821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35360368 eV
energy without entropy = -91.36781054 energy(sigma->0) = -91.35833930
--------------------------------------------------------------------------------------------------------
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 -79.6870 2 -79.6817 3 -79.7351 4 -79.7381 5 -93.1432
6 -93.1237 7 -93.1799 8 -93.1206 9 -39.6860 10 -39.6549
11 -39.6966 12 -39.6419 13 -39.7283 14 -39.7236 15 -40.4278
16 -39.6601 17 -39.6447 18 -40.4369
E-fermi : -5.7251 XC(G=0): -2.5961 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3228 2.00000
2 -23.7934 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
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-16.762 20.567 0.052 0.026 -0.003 -0.066 -0.033 0.003
-0.041 0.052 -10.247 0.013 -0.037 12.657 -0.017 0.049
-0.020 0.026 0.013 -10.254 0.065 -0.017 12.667 -0.087
0.002 -0.003 -0.037 0.065 -10.343 0.049 -0.087 12.786
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total augmentation occupancy for first ion, spin component: 1
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0.143 0.133 2.264 -0.029 0.073 0.278 -0.018 0.051
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-0.003 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ 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 86.71623 1242.50429 -251.18538 -65.93997 -56.30743 -733.55919
Hartree 794.21817 1693.85912 557.71006 -50.22418 -37.35810 -474.31764
E(xc) -204.64237 -204.06083 -204.72381 -0.02786 -0.10564 -0.64763
Local -1461.38342 -3496.59570 -891.68273 115.85829 89.75378 1182.72334
n-local 15.18911 14.42914 14.81407 -0.07300 0.40309 0.72356
augment 7.62948 6.98588 7.89668 0.02872 0.05438 0.79642
Kinetic 751.93273 732.86771 756.52828 0.14541 3.47393 24.15368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8070219 -2.4773254 -3.1097881 -0.2325834 -0.0859906 -0.1274669
in kB -4.4973469 -3.9691147 -4.9824320 -0.3726398 -0.1377722 -0.2042246
external PRESSURE = -4.4829645 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.187E+03 0.588E+02 0.357E+02 -.204E+03 -.672E+02 -.874E+00 0.167E+02 0.839E+01 0.728E-05 0.255E-03 0.166E-03
-.120E+03 -.418E+02 0.168E+03 0.122E+03 0.430E+02 -.187E+03 -.219E+01 -.118E+01 0.188E+02 0.112E-03 0.217E-03 -.142E-03
0.742E+02 0.556E+02 -.191E+03 -.699E+02 -.608E+02 0.210E+03 -.419E+01 0.513E+01 -.189E+02 -.315E-04 -.223E-04 0.380E-03
0.943E+02 -.156E+03 0.181E+02 -.107E+03 0.166E+03 -.263E+02 0.128E+02 -.967E+01 0.839E+01 0.113E-03 -.428E-06 0.749E-04
0.113E+03 0.141E+03 -.234E+02 -.115E+03 -.143E+03 0.233E+02 0.257E+01 0.224E+01 0.251E-01 -.111E-03 0.292E-03 0.358E-03
-.169E+03 0.787E+02 0.405E+02 0.172E+03 -.795E+02 -.404E+02 -.328E+01 0.880E+00 -.116E+00 0.477E-04 0.236E-03 -.718E-04
0.110E+03 -.907E+02 -.130E+03 -.112E+03 0.922E+02 0.132E+03 0.192E+01 -.148E+01 -.242E+01 0.103E-03 -.324E-03 0.129E-03
-.803E+02 -.154E+03 0.580E+02 0.820E+02 0.157E+03 -.586E+02 -.156E+01 -.284E+01 0.554E+00 0.405E-04 -.106E-03 -.314E-04
0.837E+01 0.405E+02 -.320E+02 -.828E+01 -.430E+02 0.340E+02 -.784E-01 0.250E+01 -.202E+01 -.376E-04 -.280E-04 0.488E-04
0.458E+02 0.164E+02 0.254E+02 -.483E+02 -.166E+02 -.273E+02 0.249E+01 0.124E+00 0.195E+01 -.380E-04 0.115E-04 0.281E-04
-.298E+02 0.257E+02 0.394E+02 0.310E+02 -.271E+02 -.420E+02 -.119E+01 0.148E+01 0.261E+01 0.353E-04 0.140E-05 -.619E-04
-.458E+02 0.715E+01 -.283E+02 0.479E+02 -.702E+01 0.307E+02 -.208E+01 -.175E+00 -.235E+01 0.307E-04 0.400E-04 0.320E-04
0.513E+02 -.150E+02 -.866E+01 -.545E+02 0.155E+02 0.834E+01 0.315E+01 -.511E+00 0.290E+00 -.267E-04 -.200E-04 0.551E-04
-.509E+01 -.247E+02 -.484E+02 0.628E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.269E+01 0.879E-05 0.797E-05 0.471E-04
0.439E+01 -.128E+02 0.278E+02 -.305E+01 0.151E+02 -.324E+02 -.131E+01 -.212E+01 0.447E+01 0.353E-04 -.771E-05 0.324E-04
0.120E+01 -.323E+02 0.428E+02 -.189E+01 0.340E+02 -.454E+02 0.688E+00 -.171E+01 0.265E+01 0.252E-04 0.318E-04 -.403E-04
-.397E+02 -.322E+02 -.191E+02 0.418E+02 0.335E+02 0.208E+02 -.219E+01 -.140E+01 -.176E+01 -.705E-05 0.413E-06 0.777E-05
0.170E+02 -.191E+01 -.121E+02 -.184E+02 -.288E+00 0.167E+02 0.133E+01 0.216E+01 -.445E+01 0.464E-04 0.174E-04 0.907E-05
-----------------------------------------------------------------------------------------------
-.481E+01 -.884E+01 -.134E+02 -.142E-13 -.324E-13 0.142E-13 0.477E+01 0.881E+01 0.134E+02 0.353E-03 0.602E-03 0.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71793 2.14787 4.93949 0.008238 -0.024726 0.028737
5.61930 4.52082 4.00895 0.029089 0.018175 -0.022950
3.26789 3.53037 6.76428 0.013477 -0.010919 0.029086
3.70737 5.82087 5.39752 -0.186723 -0.026771 0.181219
3.35171 2.16239 5.85154 -0.008303 -0.023722 -0.005269
6.03679 2.99344 4.44533 -0.024137 0.009294 0.000267
2.97148 5.14639 6.70866 0.067694 0.037941 -0.113782
5.07894 5.98785 4.51465 0.107559 0.014842 -0.090129
3.38711 1.00690 6.78393 0.011450 0.006454 -0.008076
2.17841 2.10768 4.93542 0.003990 -0.016684 -0.002317
6.58856 2.31117 3.24920 0.009954 -0.007880 0.006700
7.02342 3.07477 5.56016 0.011154 -0.044438 0.003304
1.51187 5.38423 6.57381 -0.028105 0.018076 -0.024280
3.51465 5.74187 7.95708 0.022755 0.003561 0.011641
3.22568 8.83812 4.15855 0.032263 0.109122 -0.134577
4.76343 6.77670 3.29893 -0.006395 0.002512 0.018419
6.12231 6.64740 5.35391 -0.006101 -0.026491 -0.013183
3.03400 8.52634 4.80914 -0.057857 -0.038347 0.135190
-----------------------------------------------------------------------------------
total drift: -0.042986 -0.028340 -0.006311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3536036831 eV
energy without entropy= -91.3678105445 energy(sigma->0) = -91.35833930
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
2 1.236 2.975 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.235 2.975 0.005 4.216
5 0.673 0.955 0.305 1.933
6 0.672 0.957 0.307 1.936
7 0.673 0.956 0.304 1.933
8 0.673 0.958 0.308 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.381
User time (sec): 156.589
System time (sec): 0.792
Elapsed time (sec): 157.516
Maximum memory used (kb): 885644.
Average memory used (kb): N/A
Minor page faults: 168088
Major page faults: 0
Voluntary context switches: 2594