iterations/neb0_image06_iter168_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 04:19:35
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 0.474 0.227 0.486- 6 1.64 5 1.65
2 0.568 0.472 0.446- 6 1.62 8 1.62
3 0.305 0.355 0.661- 7 1.64 5 1.65
4 0.331 0.576 0.508- 7 1.66 8 1.70
5 0.331 0.222 0.567- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.608 0.316 0.453- 11 1.50 12 1.50 2 1.62 1 1.64
7 0.285 0.518 0.657- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.485 0.612 0.445- 16 1.49 17 1.51 2 1.62 4 1.70
9 0.338 0.107 0.660- 5 1.48
10 0.225 0.207 0.465- 5 1.49
11 0.663 0.282 0.317- 6 1.50
12 0.708 0.296 0.563- 6 1.50
13 0.143 0.542 0.698- 7 1.50
14 0.374 0.583 0.757- 7 1.49
15 0.393 0.818 0.515- 18 0.76
16 0.471 0.657 0.304- 8 1.49
17 0.579 0.703 0.520- 8 1.51
18 0.328 0.780 0.509- 15 0.76
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)
0.474377710 0.227115800 0.485773130
0.567702830 0.472104090 0.446117320
0.304817850 0.355322220 0.660609100
0.331333720 0.576062410 0.508454270
0.331430340 0.221799360 0.567365500
0.608246080 0.315504660 0.452774770
0.285207120 0.518133780 0.657110420
0.485257490 0.612080060 0.444858900
0.338102650 0.106583230 0.659725640
0.224910290 0.206511240 0.464767550
0.662985360 0.281914680 0.317310150
0.708238650 0.295691000 0.562919800
0.142515360 0.541801430 0.697923990
0.374312310 0.583216630 0.757343280
0.392755840 0.818082040 0.515445890
0.471011210 0.657104810 0.303924080
0.579381100 0.703359330 0.519621300
0.327500020 0.780131070 0.509012950
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)
0.47437771 0.22711580 0.48577313
0.56770283 0.47210409 0.44611732
0.30481785 0.35532222 0.66060910
0.33133372 0.57606241 0.50845427
0.33143034 0.22179936 0.56736550
0.60824608 0.31550466 0.45277477
0.28520712 0.51813378 0.65711042
0.48525749 0.61208006 0.44485890
0.33810265 0.10658323 0.65972564
0.22491029 0.20651124 0.46476755
0.66298536 0.28191468 0.31731015
0.70823865 0.29569100 0.56291980
0.14251536 0.54180143 0.69792399
0.37431231 0.58321663 0.75734328
0.39275584 0.81808204 0.51544589
0.47101121 0.65710481 0.30392408
0.57938110 0.70335933 0.51962130
0.32750002 0.78013107 0.50901295
position of ions in cartesian coordinates (Angst):
4.74377710 2.27115800 4.85773130
5.67702830 4.72104090 4.46117320
3.04817850 3.55322220 6.60609100
3.31333720 5.76062410 5.08454270
3.31430340 2.21799360 5.67365500
6.08246080 3.15504660 4.52774770
2.85207120 5.18133780 6.57110420
4.85257490 6.12080060 4.44858900
3.38102650 1.06583230 6.59725640
2.24910290 2.06511240 4.64767550
6.62985360 2.81914680 3.17310150
7.08238650 2.95691000 5.62919800
1.42515360 5.41801430 6.97923990
3.74312310 5.83216630 7.57343280
3.92755840 8.18082040 5.15445890
4.71011210 6.57104810 3.03924080
5.79381100 7.03359330 5.19621300
3.27500020 7.80131070 5.09012950
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4070 (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 : 640
total energy-change (2. order) : 0.3709933E+03 (-0.1434458E+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 = 1140.42401767
-Hartree energ DENC = -2931.72780312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41543360
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01976082
eigenvalues EBANDS = -270.82339468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.99331064 eV
energy without entropy = 371.01307146 energy(sigma->0) = 370.99989758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3675307E+03 (-0.3558241E+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 = 1140.42401767
-Hartree energ DENC = -2931.72780312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41543360
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00477046
eigenvalues EBANDS = -638.37862682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46260978 eV
energy without entropy = 3.45783932 energy(sigma->0) = 3.46101962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9942936E+02 (-0.9909508E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -2931.72780312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41543360
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01682884
eigenvalues EBANDS = -737.82004867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.96675369 eV
energy without entropy = -95.98358253 energy(sigma->0) = -95.97236330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4546323E+01 (-0.4534181E+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 = 1140.42401767
-Hartree energ DENC = -2931.72780312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41543360
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02367841
eigenvalues EBANDS = -742.37322139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51307684 eV
energy without entropy = -100.53675525 energy(sigma->0) = -100.52096964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9012573E-01 (-0.9007609E-01)
number of electron 49.9999890 magnetization
augmentation part 2.6974274 magnetization
Broyden mixing:
rms(total) = 0.22584E+01 rms(broyden)= 0.22575E+01
rms(prec ) = 0.27594E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -2931.72780312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41543360
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02339049
eigenvalues EBANDS = -742.46305920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.60320257 eV
energy without entropy = -100.62659306 energy(sigma->0) = -100.61099940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8571246E+01 (-0.3071761E+01)
number of electron 49.9999906 magnetization
augmentation part 2.1318224 magnetization
Broyden mixing:
rms(total) = 0.11813E+01 rms(broyden)= 0.11810E+01
rms(prec ) = 0.13119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3033.41511757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13944883
PAW double counting = 3140.76034924 -3079.13441405
entropy T*S EENTRO = 0.02362791
eigenvalues EBANDS = -637.46501980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.03195656 eV
energy without entropy = -92.05558448 energy(sigma->0) = -92.03983253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8220195E+00 (-0.1730239E+00)
number of electron 49.9999907 magnetization
augmentation part 2.0417625 magnetization
Broyden mixing:
rms(total) = 0.48010E+00 rms(broyden)= 0.48003E+00
rms(prec ) = 0.58480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
1.1226 1.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3060.19834346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26232164
PAW double counting = 4835.30435241 -4773.80164893
entropy T*S EENTRO = 0.02074774
eigenvalues EBANDS = -611.85653532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20993705 eV
energy without entropy = -91.23068479 energy(sigma->0) = -91.21685297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3742768E+00 (-0.5376351E-01)
number of electron 49.9999907 magnetization
augmentation part 2.0630463 magnetization
Broyden mixing:
rms(total) = 0.16797E+00 rms(broyden)= 0.16796E+00
rms(prec ) = 0.22886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.1887 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3075.61409460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49739329
PAW double counting = 5564.60467018 -5503.10390082
entropy T*S EENTRO = 0.01757792
eigenvalues EBANDS = -597.29647514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83566030 eV
energy without entropy = -90.85323821 energy(sigma->0) = -90.84151960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8975471E-01 (-0.1306731E-01)
number of electron 49.9999907 magnetization
augmentation part 2.0642873 magnetization
Broyden mixing:
rms(total) = 0.42223E-01 rms(broyden)= 0.42199E-01
rms(prec ) = 0.86673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
2.3804 1.0906 1.0906 1.5498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3091.99699359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51419766
PAW double counting = 5865.87216189 -5804.42756295
entropy T*S EENTRO = 0.01617665
eigenvalues EBANDS = -581.78305410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74590558 eV
energy without entropy = -90.76208223 energy(sigma->0) = -90.75129780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9942851E-02 (-0.3579491E-02)
number of electron 49.9999907 magnetization
augmentation part 2.0558409 magnetization
Broyden mixing:
rms(total) = 0.28085E-01 rms(broyden)= 0.28076E-01
rms(prec ) = 0.53825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
2.5021 2.5021 0.9507 1.1476 1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3100.98741948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86467291
PAW double counting = 5879.17673287 -5817.74308795
entropy T*S EENTRO = 0.01594343
eigenvalues EBANDS = -573.12197336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73596273 eV
energy without entropy = -90.75190617 energy(sigma->0) = -90.74127721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4024209E-02 (-0.9064435E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0611025 magnetization
Broyden mixing:
rms(total) = 0.14020E-01 rms(broyden)= 0.14013E-01
rms(prec ) = 0.29969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
2.6595 2.1488 1.4188 0.9761 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3103.74891208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83734001
PAW double counting = 5801.72007293 -5740.24501612
entropy T*S EENTRO = 0.01580526
eigenvalues EBANDS = -570.37844581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73998694 eV
energy without entropy = -90.75579220 energy(sigma->0) = -90.74525536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2663778E-02 (-0.1826992E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0598474 magnetization
Broyden mixing:
rms(total) = 0.84381E-02 rms(broyden)= 0.84371E-02
rms(prec ) = 0.19509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7695
3.5625 2.5292 2.0560 1.1292 1.1292 0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3106.21049099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92290620
PAW double counting = 5819.85051952 -5758.37601401
entropy T*S EENTRO = 0.01551761
eigenvalues EBANDS = -568.00425792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74265072 eV
energy without entropy = -90.75816833 energy(sigma->0) = -90.74782326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4155412E-02 (-0.1923329E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0602524 magnetization
Broyden mixing:
rms(total) = 0.66806E-02 rms(broyden)= 0.66784E-02
rms(prec ) = 0.11305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6823
3.5527 2.4558 2.1398 0.9307 1.1032 1.1032 1.0866 1.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3108.08698312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93159594
PAW double counting = 5811.64253642 -5750.15924226
entropy T*S EENTRO = 0.01533757
eigenvalues EBANDS = -566.14921955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74680613 eV
energy without entropy = -90.76214370 energy(sigma->0) = -90.75191866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2686183E-02 (-0.9151695E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0594214 magnetization
Broyden mixing:
rms(total) = 0.35803E-02 rms(broyden)= 0.35771E-02
rms(prec ) = 0.69499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8455
5.1147 2.6335 2.2863 1.3302 1.1221 1.1221 1.0589 1.0589 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3108.62004076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94135211
PAW double counting = 5816.97843062 -5755.49863137
entropy T*S EENTRO = 0.01558574
eigenvalues EBANDS = -565.62535753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74949232 eV
energy without entropy = -90.76507806 energy(sigma->0) = -90.75468756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2318536E-02 (-0.4103899E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0589070 magnetization
Broyden mixing:
rms(total) = 0.43452E-02 rms(broyden)= 0.43442E-02
rms(prec ) = 0.61314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
5.7347 2.7182 2.3140 1.7360 1.1044 1.1044 0.9325 0.9325 0.9739 0.9739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3109.04231027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94498471
PAW double counting = 5820.84481111 -5759.36680090
entropy T*S EENTRO = 0.01559781
eigenvalues EBANDS = -565.20726218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75181085 eV
energy without entropy = -90.76740866 energy(sigma->0) = -90.75701012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1108380E-02 (-0.2625769E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0588731 magnetization
Broyden mixing:
rms(total) = 0.19899E-02 rms(broyden)= 0.19884E-02
rms(prec ) = 0.30758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9790
6.7347 3.1196 2.5717 1.9641 1.1617 1.1617 1.1444 0.9811 0.8848 1.0224
1.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3109.06258593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94120883
PAW double counting = 5820.06309086 -5758.58490978
entropy T*S EENTRO = 0.01549224
eigenvalues EBANDS = -565.18438431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75291923 eV
energy without entropy = -90.76841147 energy(sigma->0) = -90.75808331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9366745E-03 (-0.1834050E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0596032 magnetization
Broyden mixing:
rms(total) = 0.15295E-02 rms(broyden)= 0.15283E-02
rms(prec ) = 0.20125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9874
7.0749 3.4884 2.5151 2.1673 1.4094 1.1520 1.1520 0.9191 1.0217 1.0217
0.9636 0.9636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3108.94460659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93272383
PAW double counting = 5817.90958787 -5756.42957731
entropy T*S EENTRO = 0.01548017
eigenvalues EBANDS = -565.29663274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75385591 eV
energy without entropy = -90.76933607 energy(sigma->0) = -90.75901596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2515468E-03 (-0.1989571E-05)
number of electron 49.9999907 magnetization
augmentation part 2.0595402 magnetization
Broyden mixing:
rms(total) = 0.96413E-03 rms(broyden)= 0.96406E-03
rms(prec ) = 0.12485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0741
7.5627 4.1251 2.7219 2.4521 1.7932 1.0347 1.0347 1.1507 1.1507 1.0464
1.0464 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3108.94420393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93243143
PAW double counting = 5817.21727851 -5755.73739601
entropy T*S EENTRO = 0.01549297
eigenvalues EBANDS = -565.29687928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75410745 eV
energy without entropy = -90.76960042 energy(sigma->0) = -90.75927178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.1545524E-03 (-0.3499133E-05)
number of electron 49.9999907 magnetization
augmentation part 2.0593063 magnetization
Broyden mixing:
rms(total) = 0.37644E-03 rms(broyden)= 0.37567E-03
rms(prec ) = 0.51162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9464
7.5417 4.1573 2.6910 2.4520 1.8044 1.0367 1.0367 1.1414 1.1414 1.0351
1.0351 0.9214 0.9214 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3108.93280188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93261019
PAW double counting = 5817.66596544 -5756.18610598
entropy T*S EENTRO = 0.01551964
eigenvalues EBANDS = -565.30861827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75426200 eV
energy without entropy = -90.76978164 energy(sigma->0) = -90.75943522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8079844E-05 (-0.2676516E-06)
number of electron 49.9999907 magnetization
augmentation part 2.0593063 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.42401767
-Hartree energ DENC = -3108.92530167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93226531
PAW double counting = 5817.67471363 -5756.19475975
entropy T*S EENTRO = 0.01551642
eigenvalues EBANDS = -565.31587289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75427008 eV
energy without entropy = -90.76978651 energy(sigma->0) = -90.75944223
--------------------------------------------------------------------------------------------------------
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 -79.6396 2 -79.6429 3 -79.6925 4 -79.6392 5 -93.1095
6 -93.0734 7 -93.1814 8 -93.3043 9 -39.6337 10 -39.6433
11 -39.5759 12 -39.5741 13 -39.7391 14 -39.6062 15 -40.6706
16 -39.8084 17 -39.6777 18 -40.8280
E-fermi : -5.6684 XC(G=0): -2.5597 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2945 2.00000
2 -23.7818 2.00000
3 -23.6929 2.00000
4 -23.1662 2.00000
5 -14.2617 2.00000
6 -13.1870 2.00000
7 -12.8476 2.00000
8 -11.0962 2.00000
9 -10.6819 2.00000
10 -9.7335 2.00000
11 -9.5719 2.00000
12 -9.2788 2.00000
13 -9.1787 2.00000
14 -8.8487 2.00000
15 -8.6387 2.00000
16 -8.4041 2.00000
17 -8.1779 2.00000
18 -7.5288 2.00000
19 -7.4432 2.00000
20 -7.1499 2.00000
21 -7.0468 2.00000
22 -6.5027 2.00000
23 -6.2146 2.00078
24 -6.0874 2.01164
25 -5.8264 1.97484
26 0.1463 0.00000
27 0.2260 0.00000
28 0.4138 0.00000
29 0.6506 0.00000
30 0.8623 0.00000
31 1.3675 0.00000
32 1.4322 0.00000
33 1.4663 0.00000
34 1.5696 0.00000
35 1.5909 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2948 2.00000
2 -23.7823 2.00000
3 -23.6934 2.00000
4 -23.1667 2.00000
5 -14.2619 2.00000
6 -13.1873 2.00000
7 -12.8480 2.00000
8 -11.0967 2.00000
9 -10.6818 2.00000
10 -9.7318 2.00000
11 -9.5730 2.00000
12 -9.2819 2.00000
13 -9.1792 2.00000
14 -8.8489 2.00000
15 -8.6382 2.00000
16 -8.4047 2.00000
17 -8.1779 2.00000
18 -7.5297 2.00000
19 -7.4445 2.00000
20 -7.1505 2.00000
21 -7.0479 2.00000
22 -6.5039 2.00000
23 -6.2152 2.00077
24 -6.0863 2.01185
25 -5.8308 1.98600
26 0.1994 0.00000
27 0.3419 0.00000
28 0.4070 0.00000
29 0.7002 0.00000
30 0.7981 0.00000
31 1.1403 0.00000
32 1.4098 0.00000
33 1.4823 0.00000
34 1.5729 0.00000
35 1.7185 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2949 2.00000
2 -23.7823 2.00000
3 -23.6934 2.00000
4 -23.1666 2.00000
5 -14.2604 2.00000
6 -13.1885 2.00000
7 -12.8527 2.00000
8 -11.0850 2.00000
9 -10.6637 2.00000
10 -9.7961 2.00000
11 -9.5705 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.672 -16.752 -0.039 -0.022 0.002 0.049 0.028 -0.003
-16.752 20.555 0.050 0.029 -0.003 -0.063 -0.036 0.003
-0.039 0.050 -10.238 0.009 -0.042 12.645 -0.012 0.056
-0.022 0.029 0.009 -10.235 0.056 -0.012 12.640 -0.075
0.002 -0.003 -0.042 0.056 -10.341 0.056 -0.075 12.783
0.049 -0.063 12.645 -0.012 0.056 -15.537 0.016 -0.075
0.028 -0.036 -0.012 12.640 -0.075 0.016 -15.530 0.101
-0.003 0.003 0.056 -0.075 12.783 -0.075 0.101 -15.722
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.141 0.077 -0.009 0.057 0.031 -0.004
0.576 0.141 0.128 0.073 -0.008 0.026 0.015 -0.002
0.141 0.128 2.275 -0.030 0.090 0.281 -0.014 0.058
0.077 0.073 -0.030 2.276 -0.103 -0.014 0.278 -0.076
-0.009 -0.008 0.090 -0.103 2.476 0.058 -0.076 0.422
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0.031 0.015 -0.014 0.278 -0.076 -0.004 0.039 -0.021
-0.004 -0.002 0.058 -0.076 0.422 0.016 -0.021 0.080
------------------------ 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 315.67293 1285.43568 -460.68672 -89.89150 -86.49981 -647.50162
Hartree 974.51669 1719.76560 414.64741 -63.92404 -62.44142 -428.64723
E(xc) -204.34523 -203.86401 -205.02643 -0.06186 0.01656 -0.50916
Local -1862.87800 -3563.49197 -548.54206 153.30917 148.09417 1058.31532
n-local 14.36345 13.71850 15.44222 0.52832 -0.72069 -0.13873
augment 7.38047 7.09229 8.03573 -0.02171 0.08616 0.65489
Kinetic 742.44964 735.28740 764.01386 -1.68763 1.44637 19.02612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3069936 1.4765512 -4.5829311 -1.7492531 -0.0186594 1.1995935
in kB -8.5027448 2.3656968 -7.3426683 -2.8026137 -0.0298956 1.9219615
external PRESSURE = -4.4932388 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.192E+03 0.714E+02 0.438E+02 -.208E+03 -.806E+02 -.955E+00 0.160E+02 0.923E+01 -.838E-03 -.575E-03 0.381E-03
-.169E+03 -.602E+02 0.760E+02 0.177E+03 0.641E+02 -.773E+02 -.839E+01 -.384E+01 0.118E+01 0.673E-03 -.146E-03 -.203E-03
0.994E+02 0.692E+02 -.186E+03 -.101E+03 -.758E+02 0.205E+03 0.163E+01 0.624E+01 -.189E+02 0.206E-03 -.115E-03 0.693E-03
0.147E+03 -.119E+03 0.809E+02 -.164E+03 0.123E+03 -.980E+02 0.175E+02 -.385E+01 0.171E+02 -.176E-02 -.984E-03 -.104E-03
0.106E+03 0.147E+03 -.106E+02 -.108E+03 -.150E+03 0.104E+02 0.226E+01 0.330E+01 0.182E+00 -.987E-03 0.442E-03 0.105E-02
-.177E+03 0.825E+02 0.460E+02 0.179E+03 -.825E+02 -.464E+02 -.205E+01 -.231E+00 0.335E+00 0.493E-03 0.180E-02 -.336E-03
0.991E+02 -.940E+02 -.139E+03 -.988E+02 0.954E+02 0.142E+03 -.254E+00 -.133E+01 -.321E+01 -.673E-04 -.572E-03 0.324E-04
-.548E+02 -.160E+03 0.739E+02 0.592E+02 0.161E+03 -.764E+02 -.478E+01 -.122E+01 0.282E+01 0.592E-03 -.795E-03 -.704E-04
0.748E+01 0.415E+02 -.310E+02 -.738E+01 -.442E+02 0.331E+02 -.166E+00 0.252E+01 -.203E+01 -.529E-04 -.264E-03 0.165E-03
0.422E+02 0.202E+02 0.302E+02 -.446E+02 -.205E+02 -.324E+02 0.226E+01 0.344E+00 0.221E+01 -.118E-03 -.178E-04 -.475E-04
-.297E+02 0.174E+02 0.439E+02 0.308E+02 -.182E+02 -.465E+02 -.114E+01 0.637E+00 0.284E+01 0.162E-03 -.101E-04 -.322E-03
-.440E+02 0.134E+02 -.278E+02 0.460E+02 -.138E+02 0.299E+02 -.206E+01 0.399E+00 -.229E+01 0.194E-03 0.773E-04 0.214E-03
0.468E+02 -.151E+02 -.231E+02 -.495E+02 0.157E+02 0.235E+02 0.293E+01 -.430E+00 -.940E+00 -.168E-03 0.241E-04 0.160E-03
-.146E+02 -.261E+02 -.477E+02 0.165E+02 0.274E+02 0.499E+02 -.186E+01 -.139E+01 -.212E+01 0.826E-04 0.175E-03 0.177E-03
-.132E+02 -.354E+02 -.302E+01 0.172E+02 0.385E+02 0.353E+01 -.422E+01 -.260E+01 -.510E+00 0.142E-03 0.253E-03 0.918E-04
-.159E+01 -.251E+02 0.499E+02 0.109E+01 0.262E+02 -.529E+02 0.245E+00 -.947E+00 0.306E+01 0.666E-04 0.141E-03 -.340E-03
-.356E+02 -.371E+02 -.150E+02 0.370E+02 0.388E+02 0.165E+02 -.201E+01 -.179E+01 -.146E+01 0.117E-03 0.179E-03 0.118E-03
0.302E+02 -.252E+02 0.298E+01 -.345E+02 0.233E+02 -.338E+01 0.442E+01 0.249E+01 0.365E+00 -.131E-03 0.527E-04 0.775E-04
-----------------------------------------------------------------------------------------------
-.339E+01 -.143E+02 -.791E+01 -.284E-13 0.284E-13 -.933E-14 0.339E+01 0.143E+02 0.791E+01 -.140E-02 -.333E-03 0.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74378 2.27116 4.85773 -0.076170 -0.107744 0.035658
5.67703 4.72104 4.46117 0.242376 0.070539 -0.043285
3.04818 3.55322 6.60609 0.131151 -0.307624 -0.159459
3.31334 5.76062 5.08454 0.568559 -0.098846 -0.066821
3.31430 2.21799 5.67366 0.135484 -0.003204 -0.006093
6.08246 3.15505 4.52775 0.230531 -0.176313 -0.093702
2.85207 5.18134 6.57110 0.090960 0.033855 0.159332
4.85257 6.12080 4.44859 -0.322834 -0.263620 0.264202
3.38103 1.06583 6.59726 -0.063186 -0.105865 0.089726
2.24910 2.06511 4.64768 -0.082166 0.047734 0.039798
6.62985 2.81915 3.17310 -0.080385 -0.202575 0.245349
7.08239 2.95691 5.62920 -0.088587 -0.011133 -0.186700
1.42515 5.41801 6.97924 0.189969 0.171972 -0.470451
3.74312 5.83217 7.57343 0.045389 -0.096115 0.064161
3.92756 8.18082 5.15446 -0.220181 0.492033 0.003469
4.71011 6.57105 3.03924 -0.255165 0.078033 0.103275
5.79381 7.03359 5.19621 -0.564073 -0.061239 0.055454
3.27500 7.80131 5.09013 0.118327 0.540111 -0.033914
-----------------------------------------------------------------------------------
total drift: -0.002808 -0.024569 0.000475
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7542700845 eV
energy without entropy= -90.7697865089 energy(sigma->0) = -90.75944223
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.232 3.003 0.004 4.239
3 1.237 2.971 0.005 4.213
4 1.242 2.940 0.006 4.188
5 0.672 0.953 0.303 1.928
6 0.671 0.960 0.319 1.949
7 0.672 0.952 0.299 1.923
8 0.671 0.931 0.290 1.893
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.150 0.001 0.000 0.150
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.69 1.23 26.08
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): 149.654
User time (sec): 148.914
System time (sec): 0.740
Elapsed time (sec): 149.827
Maximum memory used (kb): 889008.
Average memory used (kb): N/A
Minor page faults: 121987
Major page faults: 0
Voluntary context switches: 2716