./iterations/neb0_image07_iter286_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:51:15
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 0.568 0.449 0.434- 8 1.63 6 1.64
3 0.318 0.358 0.653- 5 1.64 7 1.64
4 0.352 0.587 0.512- 7 1.64 8 1.65
5 0.340 0.210 0.586- 10 1.48 9 1.48 3 1.64 1 1.64
6 0.610 0.293 0.455- 11 1.48 12 1.48 2 1.64 1 1.65
7 0.289 0.520 0.648- 14 1.48 13 1.48 3 1.64 4 1.64
8 0.496 0.596 0.433- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.341 0.113 0.698- 5 1.48
10 0.233 0.183 0.488- 5 1.48
11 0.662 0.244 0.325- 6 1.48
12 0.713 0.284 0.562- 6 1.48
13 0.142 0.541 0.653- 7 1.48
14 0.356 0.584 0.764- 7 1.48
15 0.340 0.909 0.484- 18 0.75
16 0.471 0.637 0.293- 8 1.48
17 0.590 0.691 0.500- 8 1.49
18 0.308 0.871 0.540- 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)
0.481279800 0.202370890 0.502937620
0.568026090 0.449335620 0.434169250
0.318375800 0.358287080 0.653163460
0.351512980 0.587278420 0.511837200
0.340328500 0.210109640 0.586424490
0.610426230 0.292771440 0.455400750
0.288931280 0.519694260 0.648120320
0.496326940 0.596243450 0.433021310
0.340668640 0.112735930 0.698316010
0.232591790 0.182586100 0.488311910
0.661555490 0.244072690 0.324960300
0.712902030 0.283848270 0.562292130
0.142102190 0.540782320 0.652648360
0.355818670 0.583845120 0.763670750
0.340405430 0.908935160 0.483810240
0.470936600 0.637443630 0.292678020
0.590133680 0.691055860 0.499569350
0.307763620 0.871122060 0.539726230
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)
0.48127980 0.20237089 0.50293762
0.56802609 0.44933562 0.43416925
0.31837580 0.35828708 0.65316346
0.35151298 0.58727842 0.51183720
0.34032850 0.21010964 0.58642449
0.61042623 0.29277144 0.45540075
0.28893128 0.51969426 0.64812032
0.49632694 0.59624345 0.43302131
0.34066864 0.11273593 0.69831601
0.23259179 0.18258610 0.48831191
0.66155549 0.24407269 0.32496030
0.71290203 0.28384827 0.56229213
0.14210219 0.54078232 0.65264836
0.35581867 0.58384512 0.76367075
0.34040543 0.90893516 0.48381024
0.47093660 0.63744363 0.29267802
0.59013368 0.69105586 0.49956935
0.30776362 0.87112206 0.53972623
position of ions in cartesian coordinates (Angst):
4.81279800 2.02370890 5.02937620
5.68026090 4.49335620 4.34169250
3.18375800 3.58287080 6.53163460
3.51512980 5.87278420 5.11837200
3.40328500 2.10109640 5.86424490
6.10426230 2.92771440 4.55400750
2.88931280 5.19694260 6.48120320
4.96326940 5.96243450 4.33021310
3.40668640 1.12735930 6.98316010
2.32591790 1.82586100 4.88311910
6.61555490 2.44072690 3.24960300
7.12902030 2.83848270 5.62292130
1.42102190 5.40782320 6.52648360
3.55818670 5.83845120 7.63670750
3.40405430 9.08935160 4.83810240
4.70936600 6.37443630 2.92678020
5.90133680 6.91055860 4.99569350
3.07763620 8.71122060 5.39726230
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1349
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3758048E+03 (-0.1428823E+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 = 1096.34934302
-Hartree energ DENC = -2886.57842967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14755492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00952296
eigenvalues EBANDS = -266.84803362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.80477561 eV
energy without entropy = 375.79525265 energy(sigma->0) = 375.80160129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3707694E+03 (-0.3594500E+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 = 1096.34934302
-Hartree energ DENC = -2886.57842967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14755492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00642921
eigenvalues EBANDS = -637.61435350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.03536198 eV
energy without entropy = 5.02893277 energy(sigma->0) = 5.03321891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1013013E+03 (-0.1009727E+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 = 1096.34934302
-Hartree energ DENC = -2886.57842967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14755492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01360378
eigenvalues EBANDS = -738.92282393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.26593389 eV
energy without entropy = -96.27953766 energy(sigma->0) = -96.27046848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4969825E+01 (-0.4956906E+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 = 1096.34934302
-Hartree energ DENC = -2886.57842967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14755492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01604430
eigenvalues EBANDS = -743.89508931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23575875 eV
energy without entropy = -101.25180305 energy(sigma->0) = -101.24110685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9913738E-01 (-0.9909716E-01)
number of electron 50.0000076 magnetization
augmentation part 2.7074211 magnetization
Broyden mixing:
rms(total) = 0.22793E+01 rms(broyden)= 0.22784E+01
rms(prec ) = 0.27822E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -2886.57842967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14755492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01581259
eigenvalues EBANDS = -743.99399499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33489613 eV
energy without entropy = -101.35070872 energy(sigma->0) = -101.34016699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8703791E+01 (-0.3099504E+01)
number of electron 50.0000066 magnetization
augmentation part 2.1420512 magnetization
Broyden mixing:
rms(total) = 0.11925E+01 rms(broyden)= 0.11921E+01
rms(prec ) = 0.13256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
1.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -2988.85516565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98654665
PAW double counting = 3168.14308689 -3106.54937056
entropy T*S EENTRO = 0.01814783
eigenvalues EBANDS = -638.35884418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63110481 eV
energy without entropy = -92.64925263 energy(sigma->0) = -92.63715408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8828552E+00 (-0.1706071E+00)
number of electron 50.0000066 magnetization
augmentation part 2.0551346 magnetization
Broyden mixing:
rms(total) = 0.47919E+00 rms(broyden)= 0.47913E+00
rms(prec ) = 0.58337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.1131 1.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3015.80715256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19746515
PAW double counting = 4906.57928415 -4845.12610765
entropy T*S EENTRO = 0.01562362
eigenvalues EBANDS = -612.59185653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74824961 eV
energy without entropy = -91.76387323 energy(sigma->0) = -91.75345748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3803267E+00 (-0.5409652E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0736070 magnetization
Broyden mixing:
rms(total) = 0.16190E+00 rms(broyden)= 0.16189E+00
rms(prec ) = 0.22170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
2.1936 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3031.66285265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50907098
PAW double counting = 5684.85910097 -5623.42347781
entropy T*S EENTRO = 0.01394169
eigenvalues EBANDS = -597.64820034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36792294 eV
energy without entropy = -91.38186463 energy(sigma->0) = -91.37257017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8426723E-01 (-0.1283258E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0754330 magnetization
Broyden mixing:
rms(total) = 0.42383E-01 rms(broyden)= 0.42364E-01
rms(prec ) = 0.86440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
2.4576 1.0956 1.0956 1.7107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3047.50033338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50903352
PAW double counting = 5983.97275529 -5922.59286791
entropy T*S EENTRO = 0.01387016
eigenvalues EBANDS = -582.67060761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28365572 eV
energy without entropy = -91.29752588 energy(sigma->0) = -91.28827910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9707336E-02 (-0.4484275E-02)
number of electron 50.0000065 magnetization
augmentation part 2.0654380 magnetization
Broyden mixing:
rms(total) = 0.29885E-01 rms(broyden)= 0.29874E-01
rms(prec ) = 0.53143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6629
2.5077 2.5077 0.9599 1.1695 1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3057.74317969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90469811
PAW double counting = 5996.48393721 -5935.11698498
entropy T*S EENTRO = 0.01423738
eigenvalues EBANDS = -572.80115063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27394838 eV
energy without entropy = -91.28818577 energy(sigma->0) = -91.27869418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.5065396E-02 (-0.1364829E-02)
number of electron 50.0000065 magnetization
augmentation part 2.0729988 magnetization
Broyden mixing:
rms(total) = 0.15823E-01 rms(broyden)= 0.15815E-01
rms(prec ) = 0.30797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
2.8737 2.0237 2.0237 0.9468 1.1498 1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3058.94359389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79800959
PAW double counting = 5909.68867941 -5848.27208966
entropy T*S EENTRO = 0.01421160
eigenvalues EBANDS = -571.54872504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27901378 eV
energy without entropy = -91.29322538 energy(sigma->0) = -91.28375098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2973733E-02 (-0.3052568E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0727818 magnetization
Broyden mixing:
rms(total) = 0.10920E-01 rms(broyden)= 0.10920E-01
rms(prec ) = 0.18936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8704
4.0350 2.5537 2.1438 1.1735 1.1735 0.9391 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3062.16546464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91020099
PAW double counting = 5934.96335748 -5873.54594424
entropy T*S EENTRO = 0.01421432
eigenvalues EBANDS = -568.44284564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28198751 eV
energy without entropy = -91.29620183 energy(sigma->0) = -91.28672562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.4121508E-02 (-0.2737272E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0688891 magnetization
Broyden mixing:
rms(total) = 0.60281E-02 rms(broyden)= 0.60224E-02
rms(prec ) = 0.97248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
4.3701 2.4846 2.2347 1.4828 0.9685 1.0318 1.1519 1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3064.07994511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93847397
PAW double counting = 5939.08532612 -5877.67187091
entropy T*S EENTRO = 0.01429744
eigenvalues EBANDS = -566.55688474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28610902 eV
energy without entropy = -91.30040646 energy(sigma->0) = -91.29087483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3541996E-02 (-0.1146711E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0711913 magnetization
Broyden mixing:
rms(total) = 0.33341E-02 rms(broyden)= 0.33311E-02
rms(prec ) = 0.54117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0110
5.9359 2.7484 2.3836 1.8706 1.1282 1.1282 0.9290 0.9874 0.9874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3064.11021339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91623326
PAW double counting = 5936.10876529 -5874.69088937
entropy T*S EENTRO = 0.01431209
eigenvalues EBANDS = -566.51235311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28965101 eV
energy without entropy = -91.30396311 energy(sigma->0) = -91.29442171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1360776E-02 (-0.1917005E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0707884 magnetization
Broyden mixing:
rms(total) = 0.20524E-02 rms(broyden)= 0.20519E-02
rms(prec ) = 0.33444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9659
6.1973 2.7811 2.1652 2.1652 1.1614 1.1614 0.9600 0.9600 1.0536 1.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3064.36411247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92264233
PAW double counting = 5938.86069861 -5877.44551177
entropy T*S EENTRO = 0.01432045
eigenvalues EBANDS = -566.26354315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29101179 eV
energy without entropy = -91.30533224 energy(sigma->0) = -91.29578527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.9386906E-03 (-0.1591588E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0705634 magnetization
Broyden mixing:
rms(total) = 0.11332E-02 rms(broyden)= 0.11320E-02
rms(prec ) = 0.18841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0724
7.0086 3.4278 2.5551 2.0360 1.5985 1.1403 1.1403 0.9536 0.9536 0.9911
0.9911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3064.29896825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91672548
PAW double counting = 5936.53175060 -5875.11546722
entropy T*S EENTRO = 0.01430037
eigenvalues EBANDS = -566.32478568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29195048 eV
energy without entropy = -91.30625085 energy(sigma->0) = -91.29671727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4668372E-03 (-0.5637806E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0702744 magnetization
Broyden mixing:
rms(total) = 0.13340E-02 rms(broyden)= 0.13337E-02
rms(prec ) = 0.17382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0027
7.1743 3.5649 2.5814 2.0610 1.8170 1.1468 1.1468 0.9054 0.9054 0.9475
0.9475 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3064.34894798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92005515
PAW double counting = 5938.13880956 -5876.72323000
entropy T*S EENTRO = 0.01430328
eigenvalues EBANDS = -566.27790154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29241732 eV
energy without entropy = -91.30672060 energy(sigma->0) = -91.29718508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9359488E-04 (-0.8573740E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0702571 magnetization
Broyden mixing:
rms(total) = 0.71901E-03 rms(broyden)= 0.71892E-03
rms(prec ) = 0.98195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1068
7.4627 4.2930 2.5769 2.5769 1.8972 1.0985 1.0985 1.1519 1.1519 1.1713
0.9484 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3064.33044667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91918048
PAW double counting = 5937.03069148 -5875.61500972
entropy T*S EENTRO = 0.01430869
eigenvalues EBANDS = -566.29572939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29251091 eV
energy without entropy = -91.30681960 energy(sigma->0) = -91.29728048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.1455757E-03 (-0.4166738E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0704353 magnetization
Broyden mixing:
rms(total) = 0.67268E-03 rms(broyden)= 0.67177E-03
rms(prec ) = 0.86126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0275
7.5373 4.4273 2.5647 2.5647 1.9232 1.0968 1.0968 1.1532 1.1532 1.1793
0.9708 0.9708 0.9377 0.8092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3064.27808460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91668667
PAW double counting = 5935.13489465 -5873.71893588
entropy T*S EENTRO = 0.01431431
eigenvalues EBANDS = -566.34602585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29265649 eV
energy without entropy = -91.30697080 energy(sigma->0) = -91.29742793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7850538E-05 (-0.3645380E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0704353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.34934302
-Hartree energ DENC = -3064.29575438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91767466
PAW double counting = 5935.67022329 -5874.25446598
entropy T*S EENTRO = 0.01431129
eigenvalues EBANDS = -566.32914744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29266434 eV
energy without entropy = -91.30697563 energy(sigma->0) = -91.29743477
--------------------------------------------------------------------------------------------------------
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 -79.6806 2 -79.7158 3 -79.7127 4 -79.6977 5 -93.0931
6 -93.1400 7 -93.1370 8 -93.1577 9 -39.6580 10 -39.5922
11 -39.6910 12 -39.6359 13 -39.7384 14 -39.6463 15 -40.4577
16 -39.6913 17 -39.6353 18 -40.4638
E-fermi : -5.6572 XC(G=0): -2.5779 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7960 2.00000
3 -23.7585 2.00000
4 -23.2314 2.00000
5 -14.3270 2.00000
6 -13.2410 2.00000
7 -12.9410 2.00000
8 -11.0960 2.00000
9 -10.2851 2.00000
10 -9.5659 2.00000
11 -9.2700 2.00000
12 -9.2145 2.00000
13 -9.2045 2.00000
14 -9.0660 2.00000
15 -8.7253 2.00000
16 -8.6418 2.00000
17 -8.2238 2.00000
18 -7.6026 2.00000
19 -7.3829 2.00000
20 -7.2567 2.00000
21 -7.0944 2.00000
22 -6.8217 2.00000
23 -6.1387 2.00347
24 -6.1298 2.00418
25 -5.8198 1.98654
26 0.1738 0.00000
27 0.3620 0.00000
28 0.5558 0.00000
29 0.5944 0.00000
30 0.8299 0.00000
31 1.3295 0.00000
32 1.3895 0.00000
33 1.5277 0.00000
34 1.5721 0.00000
35 1.8208 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3157 2.00000
2 -23.7965 2.00000
3 -23.7590 2.00000
4 -23.2318 2.00000
5 -14.3272 2.00000
6 -13.2413 2.00000
7 -12.9415 2.00000
8 -11.0967 2.00000
9 -10.2836 2.00000
10 -9.5674 2.00000
11 -9.2699 2.00000
12 -9.2169 2.00000
13 -9.2045 2.00000
14 -9.0668 2.00000
15 -8.7246 2.00000
16 -8.6425 2.00000
17 -8.2239 2.00000
18 -7.6037 2.00000
19 -7.3837 2.00000
20 -7.2578 2.00000
21 -7.0955 2.00000
22 -6.8230 2.00000
23 -6.1353 2.00373
24 -6.1311 2.00407
25 -5.8259 2.00061
26 0.3085 0.00000
27 0.3388 0.00000
28 0.5521 0.00000
29 0.7404 0.00000
30 0.8292 0.00000
31 0.9141 0.00000
32 1.4388 0.00000
33 1.4792 0.00000
34 1.5558 0.00000
35 1.7967 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7965 2.00000
3 -23.7590 2.00000
4 -23.2319 2.00000
5 -14.3266 2.00000
6 -13.2414 2.00000
7 -12.9435 2.00000
8 -11.0943 2.00000
9 -10.2361 2.00000
10 -9.6215 2.00000
11 -9.4691 2.00000
12 -9.2152 2.00000
13 -9.1441 2.00000
14 -8.8936 2.00000
15 -8.7249 2.00000
16 -8.6455 2.00000
17 -8.2317 2.00000
18 -7.6061 2.00000
19 -7.3849 2.00000
20 -7.2496 2.00000
21 -7.0939 2.00000
22 -6.8542 2.00000
23 -6.1374 2.00356
24 -6.1322 2.00397
25 -5.8175 1.98096
26 0.2553 0.00000
27 0.4024 0.00000
28 0.4896 0.00000
29 0.6526 0.00000
30 0.9572 0.00000
31 1.1081 0.00000
32 1.4223 0.00000
33 1.5762 0.00000
34 1.6474 0.00000
35 1.8273 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3157 2.00000
2 -23.7965 2.00000
3 -23.7590 2.00000
4 -23.2318 2.00000
5 -14.3272 2.00000
6 -13.2413 2.00000
7 -12.9413 2.00000
8 -11.0965 2.00000
9 -10.2851 2.00000
10 -9.5666 2.00000
11 -9.2706 2.00000
12 -9.2150 2.00000
13 -9.2047 2.00000
14 -9.0669 2.00000
15 -8.7260 2.00000
16 -8.6416 2.00000
17 -8.2247 2.00000
18 -7.6035 2.00000
19 -7.3836 2.00000
20 -7.2568 2.00000
21 -7.0946 2.00000
22 -6.8226 2.00000
23 -6.1389 2.00345
24 -6.1319 2.00400
25 -5.8220 1.99178
26 0.2791 0.00000
27 0.4604 0.00000
28 0.5734 0.00000
29 0.6769 0.00000
30 0.7310 0.00000
31 0.8534 0.00000
32 1.3993 0.00000
33 1.5773 0.00000
34 1.6953 0.00000
35 1.8268 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3157 2.00000
2 -23.7964 2.00000
3 -23.7589 2.00000
4 -23.2318 2.00000
5 -14.3265 2.00000
6 -13.2413 2.00000
7 -12.9436 2.00000
8 -11.0942 2.00000
9 -10.2341 2.00000
10 -9.6217 2.00000
11 -9.4700 2.00000
12 -9.2170 2.00000
13 -9.1443 2.00000
14 -8.8926 2.00000
15 -8.7239 2.00000
16 -8.6459 2.00000
17 -8.2313 2.00000
18 -7.6065 2.00000
19 -7.3850 2.00000
20 -7.2499 2.00000
21 -7.0944 2.00000
22 -6.8541 2.00000
23 -6.1341 2.00382
24 -6.1321 2.00398
25 -5.8228 1.99375
26 0.3366 0.00000
27 0.4873 0.00000
28 0.5496 0.00000
29 0.6173 0.00000
30 0.9597 0.00000
31 1.0537 0.00000
32 1.3088 0.00000
33 1.4541 0.00000
34 1.5780 0.00000
35 1.6762 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7965 2.00000
3 -23.7591 2.00000
4 -23.2317 2.00000
5 -14.3265 2.00000
6 -13.2413 2.00000
7 -12.9436 2.00000
8 -11.0943 2.00000
9 -10.2357 2.00000
10 -9.6216 2.00000
11 -9.4692 2.00000
12 -9.2151 2.00000
13 -9.1445 2.00000
14 -8.8933 2.00000
15 -8.7252 2.00000
16 -8.6451 2.00000
17 -8.2321 2.00000
18 -7.6061 2.00000
19 -7.3847 2.00000
20 -7.2487 2.00000
21 -7.0935 2.00000
22 -6.8541 2.00000
23 -6.1379 2.00353
24 -6.1327 2.00393
25 -5.8190 1.98470
26 0.3460 0.00000
27 0.3827 0.00000
28 0.5701 0.00000
29 0.7127 0.00000
30 0.9523 0.00000
31 1.0574 0.00000
32 1.3545 0.00000
33 1.4497 0.00000
34 1.5370 0.00000
35 1.6796 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3157 2.00000
2 -23.7964 2.00000
3 -23.7590 2.00000
4 -23.2318 2.00000
5 -14.3271 2.00000
6 -13.2413 2.00000
7 -12.9415 2.00000
8 -11.0967 2.00000
9 -10.2833 2.00000
10 -9.5677 2.00000
11 -9.2699 2.00000
12 -9.2169 2.00000
13 -9.2043 2.00000
14 -9.0671 2.00000
15 -8.7248 2.00000
16 -8.6420 2.00000
17 -8.2243 2.00000
18 -7.6035 2.00000
19 -7.3836 2.00000
20 -7.2571 2.00000
21 -7.0950 2.00000
22 -6.8232 2.00000
23 -6.1351 2.00374
24 -6.1319 2.00400
25 -5.8274 2.00398
26 0.3110 0.00000
27 0.3787 0.00000
28 0.6143 0.00000
29 0.7977 0.00000
30 0.8918 0.00000
31 0.9625 0.00000
32 1.1545 0.00000
33 1.5296 0.00000
34 1.6474 0.00000
35 1.7140 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3153 2.00000
2 -23.7962 2.00000
3 -23.7586 2.00000
4 -23.2313 2.00000
5 -14.3264 2.00000
6 -13.2411 2.00000
7 -12.9435 2.00000
8 -11.0939 2.00000
9 -10.2337 2.00000
10 -9.6212 2.00000
11 -9.4697 2.00000
12 -9.2167 2.00000
13 -9.1442 2.00000
14 -8.8921 2.00000
15 -8.7238 2.00000
16 -8.6450 2.00000
17 -8.2314 2.00000
18 -7.6058 2.00000
19 -7.3841 2.00000
20 -7.2485 2.00000
21 -7.0936 2.00000
22 -6.8535 2.00000
23 -6.1352 2.00373
24 -6.1308 2.00409
25 -5.8240 1.99643
26 0.3648 0.00000
27 0.4685 0.00000
28 0.5570 0.00000
29 0.6614 0.00000
30 1.0684 0.00000
31 1.2153 0.00000
32 1.3007 0.00000
33 1.4627 0.00000
34 1.5992 0.00000
35 1.6168 0.00000
--------------------------------------------------------------------------------------------------------
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
13.678 -16.759 -0.045 -0.018 0.006 0.057 0.022 -0.008
-16.759 20.564 0.058 0.022 -0.008 -0.073 -0.028 0.010
-0.045 0.058 -10.250 0.012 -0.035 12.662 -0.016 0.047
-0.018 0.022 0.012 -10.249 0.063 -0.016 12.660 -0.085
0.006 -0.008 -0.035 0.063 -10.342 0.047 -0.085 12.785
0.057 -0.073 12.662 -0.016 0.047 -15.560 0.021 -0.063
0.022 -0.028 -0.016 12.660 -0.085 0.021 -15.557 0.114
-0.008 0.010 0.047 -0.085 12.785 -0.063 0.114 -15.726
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.161 0.061 -0.024 0.065 0.025 -0.009
0.573 0.140 0.149 0.057 -0.019 0.030 0.011 -0.004
0.161 0.149 2.267 -0.025 0.070 0.283 -0.017 0.048
0.061 0.057 -0.025 2.287 -0.115 -0.017 0.285 -0.085
-0.024 -0.019 0.070 -0.115 2.466 0.048 -0.085 0.412
0.065 0.030 0.283 -0.017 0.048 0.039 -0.005 0.014
0.025 0.011 -0.017 0.285 -0.085 -0.005 0.041 -0.024
-0.009 -0.004 0.048 -0.085 0.412 0.014 -0.024 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 222.85979 1350.47660 -476.98910 -137.29695 -137.56375 -688.03281
Hartree 901.41656 1774.15391 388.75671 -91.05088 -83.88065 -444.61091
E(xc) -204.66723 -203.99609 -205.03600 -0.11194 -0.17113 -0.61627
Local -1701.86720 -3680.61032 -503.77974 224.74235 214.29583 1108.91294
n-local 14.97646 12.98985 15.48239 0.64515 -0.02733 0.39694
augment 7.61153 7.04217 8.12551 0.07907 0.22221 0.76843
Kinetic 749.42955 729.95841 763.21959 2.69028 7.44463 23.55685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7074798 -2.4524156 -2.6875985 -0.3029153 0.3198080 0.3751647
in kB -4.3378627 -3.9292048 -4.3060094 -0.4853240 0.5123892 0.6010804
external PRESSURE = -4.1910256 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
-----------------------------------------------------------------------------------------------
-.495E+02 0.191E+03 0.483E+02 0.520E+02 -.210E+03 -.556E+02 -.226E+01 0.187E+02 0.715E+01 -.377E-03 -.691E-03 0.535E-03
-.150E+03 -.463E+02 0.993E+02 0.156E+03 0.482E+02 -.103E+03 -.603E+01 -.194E+01 0.417E+01 0.301E-04 0.336E-03 -.201E-03
0.951E+02 0.426E+02 -.169E+03 -.938E+02 -.453E+02 0.183E+03 -.129E+01 0.286E+01 -.144E+02 0.139E-03 -.255E-03 0.178E-02
0.118E+03 -.154E+03 0.571E+02 -.133E+03 0.165E+03 -.685E+02 0.155E+02 -.110E+02 0.112E+02 -.207E-03 0.336E-03 0.666E-03
0.106E+03 0.140E+03 -.366E+02 -.109E+03 -.143E+03 0.364E+02 0.249E+01 0.252E+01 0.932E-01 -.122E-02 0.143E-02 0.169E-02
-.169E+03 0.758E+02 0.462E+02 0.172E+03 -.769E+02 -.464E+02 -.356E+01 0.118E+01 0.226E+00 0.123E-02 -.105E-02 -.131E-03
0.111E+03 -.888E+02 -.128E+03 -.112E+03 0.909E+02 0.130E+03 0.115E+01 -.223E+01 -.265E+01 -.905E-04 -.202E-02 0.133E-02
-.682E+02 -.148E+03 0.897E+02 0.699E+02 0.151E+03 -.911E+02 -.176E+01 -.274E+01 0.147E+01 0.783E-04 0.184E-02 -.516E-03
0.841E+01 0.359E+02 -.387E+02 -.835E+01 -.380E+02 0.411E+02 0.737E-02 0.211E+01 -.243E+01 -.105E-03 -.525E-04 0.175E-03
0.432E+02 0.208E+02 0.268E+02 -.457E+02 -.215E+02 -.289E+02 0.230E+01 0.599E+00 0.213E+01 -.149E-03 -.239E-05 0.364E-04
-.288E+02 0.209E+02 0.430E+02 0.299E+02 -.221E+02 -.458E+02 -.112E+01 0.102E+01 0.284E+01 0.188E-03 -.164E-03 -.304E-03
-.455E+02 0.102E+02 -.274E+02 0.478E+02 -.104E+02 0.298E+02 -.220E+01 0.203E+00 -.231E+01 0.207E-03 -.263E-04 0.206E-03
0.505E+02 -.141E+02 -.128E+02 -.537E+02 0.146E+02 0.128E+02 0.318E+01 -.442E+00 -.128E+00 -.802E-04 -.100E-03 0.221E-03
-.819E+01 -.261E+02 -.485E+02 0.968E+01 0.274E+02 0.512E+02 -.145E+01 -.141E+01 -.249E+01 -.343E-05 0.117E-04 0.198E-03
-.847E+00 -.918E+01 0.205E+02 0.306E+01 0.117E+02 -.243E+02 -.220E+01 -.253E+01 0.379E+01 0.132E-03 0.206E-04 -.175E-04
0.129E+01 -.233E+02 0.497E+02 -.191E+01 0.242E+02 -.528E+02 0.533E+00 -.891E+00 0.304E+01 0.383E-04 0.211E-03 -.258E-03
-.356E+02 -.373E+02 -.112E+02 0.374E+02 0.393E+02 0.126E+02 -.202E+01 -.200E+01 -.139E+01 0.957E-05 0.265E-03 0.182E-04
0.188E+02 0.320E+01 -.157E+02 -.211E+02 -.579E+01 0.195E+02 0.221E+01 0.258E+01 -.377E+01 0.669E-04 -.106E-04 0.146E-03
-----------------------------------------------------------------------------------------------
-.352E+01 -.650E+01 -.661E+01 -.746E-13 0.355E-13 0.320E-13 0.351E+01 0.651E+01 0.656E+01 -.114E-03 0.905E-04 0.557E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81280 2.02371 5.02938 0.211297 0.052047 -0.084819
5.68026 4.49336 4.34169 0.078708 -0.044737 -0.026441
3.18376 3.58287 6.53163 0.017069 0.122939 0.064659
3.51513 5.87278 5.11837 0.059775 0.044276 -0.174540
3.40328 2.10110 5.86424 -0.153938 0.024490 -0.015025
6.10426 2.92771 4.55401 -0.090805 0.087180 0.034508
2.88931 5.19694 6.48120 0.052494 -0.097959 0.048930
4.96327 5.96243 4.33021 0.020546 -0.072700 0.036630
3.40669 1.12736 6.98316 0.074112 -0.044201 -0.004387
2.32592 1.82586 4.88312 -0.144125 -0.032804 -0.005687
6.61555 2.44073 3.24960 -0.038238 -0.150027 -0.006475
7.12902 2.83848 5.62292 0.109161 0.034125 0.036087
1.42102 5.40782 6.52648 -0.028960 0.059744 -0.127786
3.55819 5.83845 7.63671 0.039465 -0.026973 0.180797
3.40405 9.08935 4.83810 0.012107 0.038422 -0.038681
4.70937 6.37444 2.92678 -0.086268 -0.006707 -0.002823
5.90134 6.91056 4.99569 -0.125460 0.024092 0.076774
3.07764 8.71122 5.39726 -0.006940 -0.011207 0.008281
-----------------------------------------------------------------------------------
total drift: -0.009957 0.016277 -0.042610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2926643397 eV
energy without entropy= -91.3069756347 energy(sigma->0) = -91.29743477
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.230 2.992 0.004 4.225
3 1.233 2.981 0.004 4.219
4 1.238 2.967 0.005 4.210
5 0.673 0.959 0.311 1.943
6 0.671 0.956 0.310 1.936
7 0.673 0.960 0.308 1.940
8 0.671 0.954 0.307 1.932
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.75 1.25 26.16
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 148.403
User time (sec): 147.635
System time (sec): 0.768
Elapsed time (sec): 148.582
Maximum memory used (kb): 884528.
Average memory used (kb): N/A
Minor page faults: 161105
Major page faults: 0
Voluntary context switches: 2347