./iterations/neb0_image07_iter291_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 10:05:12
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 0.481 0.202 0.503- 5 1.64 6 1.65
2 0.566 0.449 0.436- 6 1.62 8 1.63
3 0.319 0.360 0.650- 7 1.63 5 1.64
4 0.352 0.590 0.513- 8 1.65 7 1.65
5 0.340 0.210 0.586- 10 1.48 9 1.48 1 1.64 3 1.64
6 0.609 0.294 0.456- 11 1.49 12 1.50 2 1.62 1 1.65
7 0.289 0.520 0.649- 13 1.49 14 1.49 3 1.63 4 1.65
8 0.497 0.597 0.434- 16 1.48 17 1.48 2 1.63 4 1.65
9 0.341 0.114 0.699- 5 1.48
10 0.232 0.181 0.489- 5 1.48
11 0.660 0.245 0.324- 6 1.49
12 0.714 0.286 0.563- 6 1.50
13 0.142 0.542 0.653- 7 1.49
14 0.354 0.582 0.767- 7 1.49
15 0.342 0.903 0.480- 18 0.75
16 0.471 0.636 0.293- 8 1.48
17 0.591 0.691 0.499- 8 1.48
18 0.308 0.867 0.537- 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)
0.481328770 0.202083110 0.502843170
0.565910600 0.449425590 0.436322640
0.319455600 0.360323360 0.650080940
0.352449190 0.590133230 0.513162910
0.339948050 0.210262070 0.585916610
0.609378270 0.294108520 0.455956750
0.288969950 0.520137850 0.648569650
0.496664600 0.596968950 0.433985020
0.341076160 0.114003380 0.698952060
0.232045400 0.181288580 0.489186190
0.660058310 0.245045890 0.324247630
0.714068540 0.286021860 0.562547150
0.142062030 0.542075210 0.653135400
0.354423680 0.582233400 0.766754170
0.341588560 0.903393230 0.480221220
0.471402110 0.636414480 0.293167180
0.591217430 0.691106430 0.499160030
0.308038490 0.867492790 0.536849010
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)
0.48132877 0.20208311 0.50284317
0.56591060 0.44942559 0.43632264
0.31945560 0.36032336 0.65008094
0.35244919 0.59013323 0.51316291
0.33994805 0.21026207 0.58591661
0.60937827 0.29410852 0.45595675
0.28896995 0.52013785 0.64856965
0.49666460 0.59696895 0.43398502
0.34107616 0.11400338 0.69895206
0.23204540 0.18128858 0.48918619
0.66005831 0.24504589 0.32424763
0.71406854 0.28602186 0.56254715
0.14206203 0.54207521 0.65313540
0.35442368 0.58223340 0.76675417
0.34158856 0.90339323 0.48022122
0.47140211 0.63641448 0.29316718
0.59121743 0.69110643 0.49916003
0.30803849 0.86749279 0.53684901
position of ions in cartesian coordinates (Angst):
4.81328770 2.02083110 5.02843170
5.65910600 4.49425590 4.36322640
3.19455600 3.60323360 6.50080940
3.52449190 5.90133230 5.13162910
3.39948050 2.10262070 5.85916610
6.09378270 2.94108520 4.55956750
2.88969950 5.20137850 6.48569650
4.96664600 5.96968950 4.33985020
3.41076160 1.14003380 6.98952060
2.32045400 1.81288580 4.89186190
6.60058310 2.45045890 3.24247630
7.14068540 2.86021860 5.62547150
1.42062030 5.42075210 6.53135400
3.54423680 5.82233400 7.66754170
3.41588560 9.03393230 4.80221220
4.71402110 6.36414480 2.93167180
5.91217430 6.91106430 4.99160030
3.08038490 8.67492790 5.36849010
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4061 (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 : 632
total energy-change (2. order) : 0.3731421E+03 (-0.1432888E+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 = 1106.64021880
-Hartree energ DENC = -2896.03737579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18342274
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00806404
eigenvalues EBANDS = -270.37701930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.14212847 eV
energy without entropy = 373.13406443 energy(sigma->0) = 373.13944046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3689682E+03 (-0.3580724E+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 = 1106.64021880
-Hartree energ DENC = -2896.03737579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18342274
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00682582
eigenvalues EBANDS = -639.34398855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.17392101 eV
energy without entropy = 4.16709518 energy(sigma->0) = 4.17164573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1005919E+03 (-0.1002574E+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 = 1106.64021880
-Hartree energ DENC = -2896.03737579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18342274
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01338601
eigenvalues EBANDS = -739.94243360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.41796385 eV
energy without entropy = -96.43134987 energy(sigma->0) = -96.42242586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4833550E+01 (-0.4820869E+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 = 1106.64021880
-Hartree energ DENC = -2896.03737579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18342274
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01597742
eigenvalues EBANDS = -744.77857460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25151344 eV
energy without entropy = -101.26749086 energy(sigma->0) = -101.25683925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9608926E-01 (-0.9604828E-01)
number of electron 50.0000137 magnetization
augmentation part 2.7116781 magnetization
Broyden mixing:
rms(total) = 0.22875E+01 rms(broyden)= 0.22866E+01
rms(prec ) = 0.27893E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -2896.03737579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18342274
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01576249
eigenvalues EBANDS = -744.87444893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34760270 eV
energy without entropy = -101.36336519 energy(sigma->0) = -101.35285687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8725094E+01 (-0.3101629E+01)
number of electron 50.0000116 magnetization
augmentation part 2.1469400 magnetization
Broyden mixing:
rms(total) = 0.11955E+01 rms(broyden)= 0.11952E+01
rms(prec ) = 0.13282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
1.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -2998.50554885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02521551
PAW double counting = 3179.59310213 -3118.00620430
entropy T*S EENTRO = 0.01811012
eigenvalues EBANDS = -639.02255333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62250873 eV
energy without entropy = -92.64061884 energy(sigma->0) = -92.62854543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8818363E+00 (-0.1731326E+00)
number of electron 50.0000115 magnetization
augmentation part 2.0586479 magnetization
Broyden mixing:
rms(total) = 0.47879E+00 rms(broyden)= 0.47872E+00
rms(prec ) = 0.58264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.1160 1.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3025.77920376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25270625
PAW double counting = 4938.60126576 -4877.16109960
entropy T*S EENTRO = 0.01588051
eigenvalues EBANDS = -612.94559160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74067245 eV
energy without entropy = -91.75655295 energy(sigma->0) = -91.74596595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3790270E+00 (-0.5325009E-01)
number of electron 50.0000116 magnetization
augmentation part 2.0772034 magnetization
Broyden mixing:
rms(total) = 0.16311E+00 rms(broyden)= 0.16310E+00
rms(prec ) = 0.22286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.1979 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3041.52324471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55320986
PAW double counting = 5715.21883146 -5653.79616854
entropy T*S EENTRO = 0.01423081
eigenvalues EBANDS = -598.10387438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36164549 eV
energy without entropy = -91.37587631 energy(sigma->0) = -91.36638910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8517173E-01 (-0.1296237E-01)
number of electron 50.0000116 magnetization
augmentation part 2.0793275 magnetization
Broyden mixing:
rms(total) = 0.42326E-01 rms(broyden)= 0.42306E-01
rms(prec ) = 0.86389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5923
2.4589 1.0976 1.0976 1.7150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3057.40490327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55740441
PAW double counting = 6022.34075121 -5960.97346295
entropy T*S EENTRO = 0.01411969
eigenvalues EBANDS = -583.08575284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27647377 eV
energy without entropy = -91.29059345 energy(sigma->0) = -91.28118033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9497158E-02 (-0.4588765E-02)
number of electron 50.0000115 magnetization
augmentation part 2.0691342 magnetization
Broyden mixing:
rms(total) = 0.30213E-01 rms(broyden)= 0.30202E-01
rms(prec ) = 0.53324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
2.5020 2.5020 0.9623 1.1752 1.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3067.68885760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95341377
PAW double counting = 6035.39299693 -5974.03908456
entropy T*S EENTRO = 0.01446780
eigenvalues EBANDS = -573.17528294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26697661 eV
energy without entropy = -91.28144441 energy(sigma->0) = -91.27179921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.5086425E-02 (-0.1465251E-02)
number of electron 50.0000116 magnetization
augmentation part 2.0771211 magnetization
Broyden mixing:
rms(total) = 0.16236E-01 rms(broyden)= 0.16227E-01
rms(prec ) = 0.31216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
2.8281 2.0232 1.8692 0.9500 1.1553 1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3068.77130139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84259088
PAW double counting = 5949.22333566 -5887.81822402
entropy T*S EENTRO = 0.01441930
eigenvalues EBANDS = -572.03825347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27206304 eV
energy without entropy = -91.28648234 energy(sigma->0) = -91.27686947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2585547E-02 (-0.2882307E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0766015 magnetization
Broyden mixing:
rms(total) = 0.10922E-01 rms(broyden)= 0.10922E-01
rms(prec ) = 0.19437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
4.0384 2.5501 2.1301 1.1727 1.1727 0.9418 1.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3071.87869551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95264014
PAW double counting = 5972.69876311 -5911.29456761
entropy T*S EENTRO = 0.01442118
eigenvalues EBANDS = -569.04257989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27464858 eV
energy without entropy = -91.28906976 energy(sigma->0) = -91.27945564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.4243752E-02 (-0.3172961E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0725400 magnetization
Broyden mixing:
rms(total) = 0.64518E-02 rms(broyden)= 0.64457E-02
rms(prec ) = 0.10209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
4.1703 2.4737 2.2391 0.9937 1.0901 1.0901 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3074.00171083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98782406
PAW double counting = 5978.45722546 -5917.05645435
entropy T*S EENTRO = 0.01448813
eigenvalues EBANDS = -566.95563480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27889233 eV
energy without entropy = -91.29338047 energy(sigma->0) = -91.28372171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3026786E-02 (-0.1080482E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0748071 magnetization
Broyden mixing:
rms(total) = 0.31689E-02 rms(broyden)= 0.31658E-02
rms(prec ) = 0.56190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0043
5.8922 2.7596 2.3625 1.8026 1.1100 1.1100 0.9426 1.0296 1.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3073.96101586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96694597
PAW double counting = 5974.80768146 -5913.40233750
entropy T*S EENTRO = 0.01449744
eigenvalues EBANDS = -566.98306061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28191912 eV
energy without entropy = -91.29641656 energy(sigma->0) = -91.28675160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1985974E-02 (-0.2789568E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0746686 magnetization
Broyden mixing:
rms(total) = 0.24800E-02 rms(broyden)= 0.24794E-02
rms(prec ) = 0.37927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9727
6.2405 2.8082 2.1980 2.1980 1.1661 1.1661 0.9635 0.9894 0.9988 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3074.24270897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96928377
PAW double counting = 5976.39926241 -5914.99646471
entropy T*S EENTRO = 0.01451199
eigenvalues EBANDS = -566.70315957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28390509 eV
energy without entropy = -91.29841708 energy(sigma->0) = -91.28874242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8767034E-03 (-0.1166025E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0746978 magnetization
Broyden mixing:
rms(total) = 0.14442E-02 rms(broyden)= 0.14437E-02
rms(prec ) = 0.22314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1046
7.0567 3.5522 2.6124 1.9919 1.7291 1.1328 1.1328 0.9497 0.9497 1.0214
1.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3074.18603758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96300436
PAW double counting = 5974.73676125 -5913.33279633
entropy T*S EENTRO = 0.01449160
eigenvalues EBANDS = -566.75557510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28478180 eV
energy without entropy = -91.29927340 energy(sigma->0) = -91.28961233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.5713704E-03 (-0.1269837E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0739186 magnetization
Broyden mixing:
rms(total) = 0.15358E-02 rms(broyden)= 0.15347E-02
rms(prec ) = 0.19719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0596
7.1994 3.7114 2.6070 2.2233 1.7843 1.1488 1.1488 0.9644 0.9644 0.9354
1.0142 1.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3074.26658287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96861366
PAW double counting = 5977.63851857 -5916.23591828
entropy T*S EENTRO = 0.01449165
eigenvalues EBANDS = -566.67984589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28535317 eV
energy without entropy = -91.29984482 energy(sigma->0) = -91.29018372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1177380E-03 (-0.1643409E-05)
number of electron 50.0000115 magnetization
augmentation part 2.0740451 magnetization
Broyden mixing:
rms(total) = 0.57175E-03 rms(broyden)= 0.57159E-03
rms(prec ) = 0.78507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1247
7.5049 4.2799 2.5771 2.5771 2.0267 1.1483 1.1483 1.1778 1.1778 0.9640
1.0147 1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3074.21981153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96596691
PAW double counting = 5975.36816466 -5913.96513747
entropy T*S EENTRO = 0.01449958
eigenvalues EBANDS = -566.72452306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28547091 eV
energy without entropy = -91.29997049 energy(sigma->0) = -91.29030410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.9858444E-04 (-0.4752248E-05)
number of electron 50.0000115 magnetization
augmentation part 2.0741634 magnetization
Broyden mixing:
rms(total) = 0.92187E-03 rms(broyden)= 0.92097E-03
rms(prec ) = 0.11645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0755
7.6952 4.5076 2.6308 2.6308 1.9729 1.1176 1.1176 1.4716 1.1493 1.1493
0.9641 0.9641 0.9183 0.7684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3074.19459329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96520109
PAW double counting = 5974.09450846 -5912.69145854
entropy T*S EENTRO = 0.01450603
eigenvalues EBANDS = -566.74910324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28556949 eV
energy without entropy = -91.30007552 energy(sigma->0) = -91.29040483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1041129E-04 (-0.3661451E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0741736 magnetization
Broyden mixing:
rms(total) = 0.50128E-03 rms(broyden)= 0.50122E-03
rms(prec ) = 0.63115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0267
7.7764 4.6048 2.6644 2.6644 1.9257 1.5954 1.0816 1.0816 1.1215 1.1215
0.9960 0.9960 0.9495 0.9495 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3074.19585870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96522449
PAW double counting = 5974.40417519 -5913.00110345
entropy T*S EENTRO = 0.01449998
eigenvalues EBANDS = -566.74788741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28557990 eV
energy without entropy = -91.30007988 energy(sigma->0) = -91.29041323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.8019566E-05 (-0.3763710E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0741736 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.64021880
-Hartree energ DENC = -3074.20064018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96541615
PAW double counting = 5974.51523266 -5913.11218636
entropy T*S EENTRO = 0.01449735
eigenvalues EBANDS = -566.74327753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28558792 eV
energy without entropy = -91.30008527 energy(sigma->0) = -91.29042037
--------------------------------------------------------------------------------------------------------
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 -79.6792 2 -79.7538 3 -79.7543 4 -79.6587 5 -93.1392
6 -93.1287 7 -93.1201 8 -93.1269 9 -39.6874 10 -39.6773
11 -39.6052 12 -39.5617 13 -39.7093 14 -39.5896 15 -40.4426
16 -39.6723 17 -39.6569 18 -40.4511
E-fermi : -5.6567 XC(G=0): -2.5812 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3521 2.00000
2 -23.8232 2.00000
3 -23.7790 2.00000
4 -23.2446 2.00000
5 -14.3510 2.00000
6 -13.3010 2.00000
7 -12.9108 2.00000
8 -11.1080 2.00000
9 -10.2833 2.00000
10 -9.5779 2.00000
11 -9.2738 2.00000
12 -9.2151 2.00000
13 -9.2018 2.00000
14 -9.0853 2.00000
15 -8.7083 2.00000
16 -8.6673 2.00000
17 -8.2406 2.00000
18 -7.6039 2.00000
19 -7.3707 2.00000
20 -7.2655 2.00000
21 -7.0836 2.00000
22 -6.8235 2.00000
23 -6.1557 2.00237
24 -6.1119 2.00594
25 -5.8187 1.98512
26 0.1678 0.00000
27 0.3688 0.00000
28 0.5584 0.00000
29 0.6020 0.00000
30 0.8289 0.00000
31 1.3397 0.00000
32 1.3899 0.00000
33 1.5208 0.00000
34 1.5678 0.00000
35 1.8231 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3526 2.00000
2 -23.8237 2.00000
3 -23.7795 2.00000
4 -23.2450 2.00000
5 -14.3511 2.00000
6 -13.3012 2.00000
7 -12.9113 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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--------------------------------------------------------------------------------------------------------
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
13.677 -16.759 -0.047 -0.018 0.006 0.059 0.022 -0.008
-16.759 20.564 0.059 0.023 -0.008 -0.075 -0.028 0.010
-0.047 0.059 -10.251 0.012 -0.036 12.663 -0.016 0.048
-0.018 0.023 0.012 -10.248 0.062 -0.016 12.659 -0.083
0.006 -0.008 -0.036 0.062 -10.342 0.048 -0.083 12.785
0.059 -0.075 12.663 -0.016 0.048 -15.561 0.021 -0.064
0.022 -0.028 -0.016 12.659 -0.083 0.021 -15.556 0.112
-0.008 0.010 0.048 -0.083 12.785 -0.064 0.112 -15.725
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.165 0.060 -0.025 0.067 0.024 -0.010
0.573 0.140 0.152 0.057 -0.021 0.031 0.011 -0.004
0.165 0.152 2.271 -0.025 0.070 0.284 -0.017 0.049
0.060 0.057 -0.025 2.285 -0.115 -0.017 0.284 -0.084
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0.024 0.011 -0.017 0.284 -0.084 -0.005 0.041 -0.023
-0.010 -0.004 0.049 -0.084 0.411 0.014 -0.023 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 220.92570 1375.20963 -489.49715 -140.08450 -133.46557 -688.38686
Hartree 900.87848 1790.24624 383.09636 -92.81202 -81.39167 -445.30956
E(xc) -204.71998 -204.06099 -205.07356 -0.11289 -0.16334 -0.61823
Local -1699.54006 -3720.54058 -486.22476 229.09489 207.88710 1110.07978
n-local 14.94049 13.37505 15.02672 0.62583 0.00083 0.45310
augment 7.63881 7.02816 8.19317 0.07400 0.21068 0.75109
Kinetic 749.72214 729.87715 763.73035 2.64420 6.99697 23.37417
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6213633 -1.3322848 -3.2158142 -0.5704823 0.0749994 0.3434911
in kB -4.1998889 -2.1345565 -5.1523046 -0.9140138 0.1201623 0.5503336
external PRESSURE = -3.8289167 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
-----------------------------------------------------------------------------------------------
-.500E+02 0.194E+03 0.483E+02 0.527E+02 -.213E+03 -.555E+02 -.255E+01 0.190E+02 0.722E+01 -.628E-04 0.266E-03 0.361E-03
-.149E+03 -.459E+02 0.984E+02 0.155E+03 0.479E+02 -.102E+03 -.517E+01 -.191E+01 0.363E+01 0.149E-03 0.191E-03 -.704E-04
0.956E+02 0.449E+02 -.165E+03 -.934E+02 -.482E+02 0.178E+03 -.217E+01 0.289E+01 -.130E+02 -.308E-03 -.798E-04 0.116E-02
0.118E+03 -.157E+03 0.537E+02 -.133E+03 0.169E+03 -.643E+02 0.155E+02 -.117E+02 0.107E+02 0.392E-03 0.293E-05 0.542E-03
0.108E+03 0.141E+03 -.380E+02 -.110E+03 -.143E+03 0.378E+02 0.250E+01 0.280E+01 0.274E+00 -.106E-02 0.475E-03 0.992E-03
-.171E+03 0.770E+02 0.466E+02 0.174E+03 -.778E+02 -.469E+02 -.297E+01 0.570E+00 0.351E+00 0.874E-03 0.276E-03 -.253E-03
0.112E+03 -.904E+02 -.129E+03 -.113E+03 0.921E+02 0.131E+03 0.119E+01 -.132E+01 -.283E+01 -.147E-03 -.752E-03 0.847E-03
-.704E+02 -.149E+03 0.912E+02 0.720E+02 0.151E+03 -.926E+02 -.172E+01 -.253E+01 0.135E+01 0.391E-03 0.510E-03 -.310E-03
0.835E+01 0.356E+02 -.390E+02 -.827E+01 -.377E+02 0.414E+02 -.161E-01 0.208E+01 -.245E+01 -.975E-04 -.164E-04 0.855E-04
0.433E+02 0.212E+02 0.263E+02 -.458E+02 -.219E+02 -.285E+02 0.234E+01 0.644E+00 0.213E+01 -.865E-04 0.844E-05 0.721E-04
-.286E+02 0.207E+02 0.431E+02 0.296E+02 -.218E+02 -.457E+02 -.107E+01 0.101E+01 0.279E+01 0.101E-03 -.239E-04 -.129E-03
-.455E+02 0.100E+02 -.270E+02 0.476E+02 -.102E+02 0.291E+02 -.218E+01 0.173E+00 -.223E+01 0.853E-04 0.403E-04 0.566E-04
0.505E+02 -.141E+02 -.129E+02 -.536E+02 0.146E+02 0.128E+02 0.316E+01 -.464E+00 -.133E+00 0.384E-05 -.720E-04 0.145E-03
-.767E+01 -.254E+02 -.490E+02 0.908E+01 0.266E+02 0.515E+02 -.139E+01 -.134E+01 -.252E+01 -.337E-04 -.102E-04 0.919E-04
-.114E+01 -.103E+02 0.209E+02 0.341E+01 0.128E+02 -.248E+02 -.226E+01 -.240E+01 0.384E+01 0.538E-04 -.677E-05 0.175E-04
0.116E+01 -.230E+02 0.502E+02 -.178E+01 0.238E+02 -.532E+02 0.533E+00 -.849E+00 0.305E+01 0.610E-04 0.852E-04 -.924E-04
-.361E+02 -.373E+02 -.109E+02 0.381E+02 0.394E+02 0.124E+02 -.206E+01 -.202E+01 -.138E+01 -.314E-04 0.626E-04 -.395E-04
0.193E+02 0.142E+01 -.157E+02 -.216E+02 -.388E+01 0.195E+02 0.227E+01 0.246E+01 -.382E+01 0.484E-04 0.183E-04 0.659E-04
-----------------------------------------------------------------------------------------------
-.397E+01 -.719E+01 -.695E+01 -.213E-13 -.280E-13 0.107E-13 0.396E+01 0.718E+01 0.692E+01 0.330E-03 0.974E-03 0.354E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81329 2.02083 5.02843 0.105749 0.016274 -0.028943
5.65911 4.49426 4.36323 0.094834 0.091830 -0.069739
3.19456 3.60323 6.50081 0.024877 -0.418991 0.049515
3.52449 5.90133 5.13163 -0.102070 0.003908 0.026584
3.39948 2.10262 5.85917 0.006347 0.144398 0.086002
6.09378 2.94109 4.55957 0.256613 -0.262499 0.002492
2.88970 5.20138 6.48570 0.058202 0.357027 0.009186
4.96665 5.96969 4.33985 -0.055851 -0.002320 -0.033631
3.41076 1.14003 6.98952 0.055919 -0.011547 -0.010440
2.32045 1.81289 4.89186 -0.197171 -0.029739 -0.065989
6.60058 2.45046 3.24248 -0.078470 -0.068471 0.147913
7.14069 2.86022 5.62547 -0.056307 0.018236 -0.103579
1.42062 5.42075 6.53135 -0.003052 0.041131 -0.151621
3.54424 5.82233 7.66754 0.022277 -0.044185 0.077608
3.41589 9.03393 4.80221 0.010192 0.059402 -0.035229
4.71402 6.36414 2.93167 -0.082400 0.019428 -0.015732
5.91217 6.91106 4.99160 -0.052762 0.086456 0.108919
3.08038 8.67493 5.36849 -0.006927 -0.000336 0.006683
-----------------------------------------------------------------------------------
total drift: -0.009881 -0.008553 -0.022874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2855879209 eV
energy without entropy= -91.3000852680 energy(sigma->0) = -91.29042037
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.230 2.999 0.004 4.233
3 1.232 2.987 0.004 4.224
4 1.238 2.967 0.005 4.210
5 0.673 0.957 0.308 1.937
6 0.670 0.956 0.314 1.939
7 0.672 0.961 0.311 1.944
8 0.672 0.960 0.312 1.944
9 0.152 0.001 0.000 0.153
10 0.154 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 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 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.77 1.26 26.19
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.385
User time (sec): 152.529
System time (sec): 0.856
Elapsed time (sec): 153.543
Maximum memory used (kb): 884976.
Average memory used (kb): N/A
Minor page faults: 170817
Major page faults: 0
Voluntary context switches: 2197