iterations/neb0_image07_iter135_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:46:49
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.229 0.492- 6 1.64 5 1.64
2 0.579 0.467 0.411- 8 1.64 6 1.65
3 0.320 0.352 0.679- 7 1.65 5 1.65
4 0.363 0.572 0.529- 7 1.63 8 1.65
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.309 0.448- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.297 0.515 0.667- 13 1.49 14 1.49 4 1.63 3 1.65
8 0.502 0.607 0.448- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.331 0.099 0.660- 5 1.48
10 0.216 0.222 0.483- 5 1.49
11 0.659 0.241 0.326- 6 1.49
12 0.704 0.307 0.562- 6 1.50
13 0.151 0.544 0.661- 7 1.49
14 0.363 0.579 0.784- 7 1.49
15 0.349 0.846 0.451- 18 0.74
16 0.464 0.675 0.323- 8 1.48
17 0.591 0.691 0.533- 8 1.49
18 0.316 0.797 0.495- 15 0.74
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)
0.469953180 0.228822850 0.491919070
0.578574000 0.466758040 0.410856640
0.319855810 0.351929730 0.679435230
0.362539100 0.572052320 0.528851980
0.330000510 0.222315270 0.578065770
0.606745450 0.308631500 0.448285040
0.296722400 0.514573490 0.667027980
0.502463570 0.606712480 0.448001780
0.331358170 0.099385900 0.660370060
0.215576540 0.221866200 0.483035750
0.659377400 0.240605810 0.326440540
0.704472240 0.306917570 0.561700900
0.150801740 0.543512760 0.661229070
0.362510350 0.578717970 0.784475730
0.348519020 0.846063910 0.450527510
0.464296560 0.675234010 0.322830410
0.590744390 0.691300250 0.532749840
0.315575670 0.797117850 0.495254620
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)
0.46995318 0.22882285 0.49191907
0.57857400 0.46675804 0.41085664
0.31985581 0.35192973 0.67943523
0.36253910 0.57205232 0.52885198
0.33000051 0.22231527 0.57806577
0.60674545 0.30863150 0.44828504
0.29672240 0.51457349 0.66702798
0.50246357 0.60671248 0.44800178
0.33135817 0.09938590 0.66037006
0.21557654 0.22186620 0.48303575
0.65937740 0.24060581 0.32644054
0.70447224 0.30691757 0.56170090
0.15080174 0.54351276 0.66122907
0.36251035 0.57871797 0.78447573
0.34851902 0.84606391 0.45052751
0.46429656 0.67523401 0.32283041
0.59074439 0.69130025 0.53274984
0.31557567 0.79711785 0.49525462
position of ions in cartesian coordinates (Angst):
4.69953180 2.28822850 4.91919070
5.78574000 4.66758040 4.10856640
3.19855810 3.51929730 6.79435230
3.62539100 5.72052320 5.28851980
3.30000510 2.22315270 5.78065770
6.06745450 3.08631500 4.48285040
2.96722400 5.14573490 6.67027980
5.02463570 6.06712480 4.48001780
3.31358170 0.99385900 6.60370060
2.15576540 2.21866200 4.83035750
6.59377400 2.40605810 3.26440540
7.04472240 3.06917570 5.61700900
1.50801740 5.43512760 6.61229070
3.62510350 5.78717970 7.84475730
3.48519020 8.46063910 4.50527510
4.64296560 6.75234010 3.22830410
5.90744390 6.91300250 5.32749840
3.15575670 7.97117850 4.95254620
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4063 (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) : 0.3762288E+03 (-0.1428176E+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 = 1105.54916841
-Hartree energ DENC = -2896.19080637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26061901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01229524
eigenvalues EBANDS = -266.10271467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.22878913 eV
energy without entropy = 376.24108437 energy(sigma->0) = 376.23288754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3726374E+03 (-0.3600410E+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 = 1105.54916841
-Hartree energ DENC = -2896.19080637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26061901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00669919
eigenvalues EBANDS = -638.75913809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.59136013 eV
energy without entropy = 3.58466095 energy(sigma->0) = 3.58912707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1002325E+03 (-0.9991216E+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 = 1105.54916841
-Hartree energ DENC = -2896.19080637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26061901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01548572
eigenvalues EBANDS = -739.00047361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64118886 eV
energy without entropy = -96.65667458 energy(sigma->0) = -96.64635076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4436778E+01 (-0.4423220E+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 = 1105.54916841
-Hartree energ DENC = -2896.19080637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26061901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02011560
eigenvalues EBANDS = -743.44188156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07796692 eV
energy without entropy = -101.09808252 energy(sigma->0) = -101.08467212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8722272E-01 (-0.8718650E-01)
number of electron 50.0000263 magnetization
augmentation part 2.6980708 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01
rms(prec ) = 0.27710E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -2896.19080637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26061901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01971614
eigenvalues EBANDS = -743.52870481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16518963 eV
energy without entropy = -101.18490577 energy(sigma->0) = -101.17176168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8613980E+01 (-0.3073038E+01)
number of electron 50.0000221 magnetization
augmentation part 2.1315165 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
1.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -2997.87235138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05364304
PAW double counting = 3155.94477453 -3094.33174525
entropy T*S EENTRO = 0.02073517
eigenvalues EBANDS = -638.55058584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55121013 eV
energy without entropy = -92.57194530 energy(sigma->0) = -92.55812185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8635014E+00 (-0.1681072E+00)
number of electron 50.0000217 magnetization
augmentation part 2.0446887 magnetization
Broyden mixing:
rms(total) = 0.48064E+00 rms(broyden)= 0.48058E+00
rms(prec ) = 0.58498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1125 1.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3024.48324244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22323200
PAW double counting = 4876.27585725 -4814.79084895
entropy T*S EENTRO = 0.01885255
eigenvalues EBANDS = -613.11587875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68770874 eV
energy without entropy = -91.70656128 energy(sigma->0) = -91.69399292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3780091E+00 (-0.5535347E-01)
number of electron 50.0000219 magnetization
augmentation part 2.0637817 magnetization
Broyden mixing:
rms(total) = 0.16322E+00 rms(broyden)= 0.16321E+00
rms(prec ) = 0.22264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1867 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3040.18462296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51749352
PAW double counting = 5641.71727329 -5580.24340193
entropy T*S EENTRO = 0.01665765
eigenvalues EBANDS = -598.31741882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30969965 eV
energy without entropy = -91.32635730 energy(sigma->0) = -91.31525220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8267002E-01 (-0.1296052E-01)
number of electron 50.0000219 magnetization
augmentation part 2.0657121 magnetization
Broyden mixing:
rms(total) = 0.42598E-01 rms(broyden)= 0.42578E-01
rms(prec ) = 0.85939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
2.4578 1.0953 1.0953 1.6969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3055.99951746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51314230
PAW double counting = 5939.87315643 -5878.45321179
entropy T*S EENTRO = 0.01621274
eigenvalues EBANDS = -583.36113144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22702963 eV
energy without entropy = -91.24324237 energy(sigma->0) = -91.23243387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9253926E-02 (-0.4520379E-02)
number of electron 50.0000218 magnetization
augmentation part 2.0553914 magnetization
Broyden mixing:
rms(total) = 0.30199E-01 rms(broyden)= 0.30187E-01
rms(prec ) = 0.53052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6473
2.4859 2.4859 0.9500 1.1573 1.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3066.13408900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91261415
PAW double counting = 5954.65599481 -5893.25005775
entropy T*S EENTRO = 0.01627937
eigenvalues EBANDS = -573.60283689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21777570 eV
energy without entropy = -91.23405507 energy(sigma->0) = -91.22320216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4925417E-02 (-0.1324841E-02)
number of electron 50.0000218 magnetization
augmentation part 2.0629313 magnetization
Broyden mixing:
rms(total) = 0.15358E-01 rms(broyden)= 0.15350E-01
rms(prec ) = 0.30237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
2.7828 2.1396 1.7576 0.9385 1.1450 1.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3067.35705250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81118616
PAW double counting = 5866.13991327 -5804.68531116
entropy T*S EENTRO = 0.01629817
eigenvalues EBANDS = -572.33205466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22270112 eV
energy without entropy = -91.23899929 energy(sigma->0) = -91.22813384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2774500E-02 (-0.2817212E-03)
number of electron 50.0000218 magnetization
augmentation part 2.0636743 magnetization
Broyden mixing:
rms(total) = 0.13101E-01 rms(broyden)= 0.13100E-01
rms(prec ) = 0.21211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7654
3.5146 2.6152 1.8972 0.9802 1.0599 1.1452 1.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3070.15842674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90255551
PAW double counting = 5884.79465222 -5823.33717852
entropy T*S EENTRO = 0.01626204
eigenvalues EBANDS = -569.62765973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22547562 eV
energy without entropy = -91.24173765 energy(sigma->0) = -91.23089630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3757127E-02 (-0.2207023E-03)
number of electron 50.0000218 magnetization
augmentation part 2.0600452 magnetization
Broyden mixing:
rms(total) = 0.48425E-02 rms(broyden)= 0.48364E-02
rms(prec ) = 0.92707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8059
4.2244 2.5143 2.2213 0.9595 1.1334 1.1334 1.1305 1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3071.97256521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93196966
PAW double counting = 5892.50823724 -5831.05440608
entropy T*S EENTRO = 0.01624620
eigenvalues EBANDS = -567.84303415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22923274 eV
energy without entropy = -91.24547894 energy(sigma->0) = -91.23464814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2600033E-02 (-0.4825207E-04)
number of electron 50.0000218 magnetization
augmentation part 2.0596615 magnetization
Broyden mixing:
rms(total) = 0.42661E-02 rms(broyden)= 0.42651E-02
rms(prec ) = 0.66364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9480
5.5317 2.6435 2.5154 1.5180 0.9156 1.1083 1.1083 1.0958 1.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3072.64420130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94614255
PAW double counting = 5898.71713477 -5837.26392384
entropy T*S EENTRO = 0.01627633
eigenvalues EBANDS = -567.18758090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23183278 eV
energy without entropy = -91.24810911 energy(sigma->0) = -91.23725822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2454248E-02 (-0.2302981E-04)
number of electron 50.0000218 magnetization
augmentation part 2.0595607 magnetization
Broyden mixing:
rms(total) = 0.34665E-02 rms(broyden)= 0.34663E-02
rms(prec ) = 0.47086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9833
6.2737 2.8102 2.3180 2.0511 1.1473 1.1473 0.9439 0.9439 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3072.88334740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94590238
PAW double counting = 5897.42592473 -5835.97449310
entropy T*S EENTRO = 0.01628726
eigenvalues EBANDS = -566.94888050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23428703 eV
energy without entropy = -91.25057429 energy(sigma->0) = -91.23971611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001318E-02 (-0.3120797E-04)
number of electron 50.0000218 magnetization
augmentation part 2.0611127 magnetization
Broyden mixing:
rms(total) = 0.21415E-02 rms(broyden)= 0.21393E-02
rms(prec ) = 0.29041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0439
6.8521 3.2486 2.5866 1.9718 1.1638 1.1638 1.3095 0.9376 0.9376 1.1555
1.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3072.63974957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92698031
PAW double counting = 5888.28636980 -5826.83139934
entropy T*S EENTRO = 0.01625982
eigenvalues EBANDS = -567.17806897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23528834 eV
energy without entropy = -91.25154816 energy(sigma->0) = -91.24070828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5081089E-03 (-0.7569020E-05)
number of electron 50.0000218 magnetization
augmentation part 2.0607019 magnetization
Broyden mixing:
rms(total) = 0.11180E-02 rms(broyden)= 0.11174E-02
rms(prec ) = 0.14404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0570
7.2018 3.7306 2.6302 2.2353 1.7903 1.1627 1.1627 1.1085 1.1085 0.9292
0.9292 0.6951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3072.70618084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93110515
PAW double counting = 5891.65542068 -5830.20173860
entropy T*S EENTRO = 0.01625908
eigenvalues EBANDS = -567.11498152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23579645 eV
energy without entropy = -91.25205553 energy(sigma->0) = -91.24121615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1736435E-03 (-0.2756470E-05)
number of electron 50.0000218 magnetization
augmentation part 2.0605651 magnetization
Broyden mixing:
rms(total) = 0.86989E-03 rms(broyden)= 0.86969E-03
rms(prec ) = 0.11142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0154
7.3290 4.0902 2.6641 2.2558 1.8365 1.1148 1.1148 1.0682 1.0682 0.9255
0.8826 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3072.67890171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92994594
PAW double counting = 5891.96016477 -5830.50637171
entropy T*S EENTRO = 0.01624967
eigenvalues EBANDS = -567.14137665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23597010 eV
energy without entropy = -91.25221976 energy(sigma->0) = -91.24138665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4309620E-04 (-0.9569788E-06)
number of electron 50.0000218 magnetization
augmentation part 2.0605137 magnetization
Broyden mixing:
rms(total) = 0.38455E-03 rms(broyden)= 0.38406E-03
rms(prec ) = 0.50641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9508
7.4745 4.1036 2.6475 2.3187 1.7665 1.0101 1.0101 1.1077 1.1077 1.0726
1.0726 0.9323 0.8436 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3072.67218546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92968696
PAW double counting = 5891.91986320 -5830.46613467
entropy T*S EENTRO = 0.01624501
eigenvalues EBANDS = -567.14780783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23601319 eV
energy without entropy = -91.25225820 energy(sigma->0) = -91.24142819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2371886E-04 (-0.6981246E-06)
number of electron 50.0000218 magnetization
augmentation part 2.0605742 magnetization
Broyden mixing:
rms(total) = 0.42779E-03 rms(broyden)= 0.42763E-03
rms(prec ) = 0.54086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9789
7.7047 4.3760 2.5888 2.5888 1.6420 1.6420 0.9276 0.9276 1.1557 1.1557
1.1378 1.1378 0.9350 0.9350 0.8292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3072.65885264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92884729
PAW double counting = 5891.71943727 -5830.26555137
entropy T*S EENTRO = 0.01625131
eigenvalues EBANDS = -567.16048838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23603691 eV
energy without entropy = -91.25228822 energy(sigma->0) = -91.24145401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3659280E-04 (-0.4181708E-06)
number of electron 50.0000218 magnetization
augmentation part 2.0605568 magnetization
Broyden mixing:
rms(total) = 0.25876E-03 rms(broyden)= 0.25873E-03
rms(prec ) = 0.33425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0127
7.9632 4.8004 2.9591 2.5665 1.9773 1.9773 0.9717 0.9717 1.1071 1.1071
1.1074 1.1074 0.9363 0.9363 0.8576 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3072.66284659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92928519
PAW double counting = 5892.36575394 -5830.91202946
entropy T*S EENTRO = 0.01625521
eigenvalues EBANDS = -567.15681140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23607350 eV
energy without entropy = -91.25232872 energy(sigma->0) = -91.24149191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9086493E-05 (-0.2106941E-06)
number of electron 50.0000218 magnetization
augmentation part 2.0605568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.54916841
-Hartree energ DENC = -3072.67167591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92983432
PAW double counting = 5892.74744445 -5831.29386225
entropy T*S EENTRO = 0.01625289
eigenvalues EBANDS = -567.14839568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23608259 eV
energy without entropy = -91.25233548 energy(sigma->0) = -91.24150022
--------------------------------------------------------------------------------------------------------
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 -79.7113 2 -79.7123 3 -79.7027 4 -79.7379 5 -93.1471
6 -93.1768 7 -93.1279 8 -93.1564 9 -39.7193 10 -39.6970
11 -39.6577 12 -39.6120 13 -39.6600 14 -39.6732 15 -40.5104
16 -39.7103 17 -39.7456 18 -40.5853
E-fermi : -5.7412 XC(G=0): -2.5771 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8122 2.00000
3 -23.7862 2.00000
4 -23.2475 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.768 20.576 0.045 0.026 -0.002 -0.057 -0.033 0.002
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-0.020 0.026 0.013 -10.254 0.061 -0.018 12.667 -0.081
0.001 -0.002 -0.040 0.061 -10.355 0.054 -0.081 12.802
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 189.08850 1218.34841 -301.88980 -56.94232 -92.96541 -723.83130
Hartree 876.72664 1671.14889 524.79124 -50.35820 -60.77150 -471.42258
E(xc) -204.61709 -204.06683 -204.91564 -0.00490 -0.14245 -0.66655
Local -1643.65072 -3449.18099 -811.27541 109.52198 148.18066 1170.40072
n-local 14.57136 14.93637 14.90582 0.05062 0.46584 1.24254
augment 7.59623 6.91674 7.93264 -0.08489 0.11601 0.71665
Kinetic 749.74655 732.28187 760.42175 -2.84366 4.74871 23.06011
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0054704 -2.0824888 -2.4963381 -0.6613680 -0.3681506 -0.5004020
in kB -4.8152966 -3.3365164 -3.9995762 -1.0596288 -0.5898426 -0.8017327
external PRESSURE = -4.0504631 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.183E+03 0.655E+02 0.343E+02 -.197E+03 -.738E+02 -.590E+00 0.145E+02 0.833E+01 0.141E-03 -.178E-03 0.118E-03
-.156E+03 -.493E+02 0.143E+03 0.165E+03 0.518E+02 -.157E+03 -.949E+01 -.281E+01 0.147E+02 0.129E-03 0.550E-04 -.636E-04
0.795E+02 0.645E+02 -.203E+03 -.767E+02 -.709E+02 0.225E+03 -.281E+01 0.639E+01 -.219E+02 -.253E-04 -.264E-03 0.942E-03
0.108E+03 -.131E+03 0.394E+02 -.122E+03 0.136E+03 -.516E+02 0.140E+02 -.470E+01 0.120E+02 0.382E-03 0.287E-03 0.252E-03
0.114E+03 0.145E+03 -.104E+02 -.117E+03 -.147E+03 0.103E+02 0.268E+01 0.240E+01 0.774E-01 0.844E-04 0.492E-03 0.576E-03
-.165E+03 0.830E+02 0.385E+02 0.168E+03 -.845E+02 -.384E+02 -.325E+01 0.160E+01 -.155E+00 -.161E-03 -.705E-04 0.366E-04
0.104E+03 -.934E+02 -.136E+03 -.106E+03 0.954E+02 0.137E+03 0.121E+01 -.201E+01 -.158E+01 0.468E-04 -.794E-03 0.421E-03
-.685E+02 -.158E+03 0.614E+02 0.696E+02 0.161E+03 -.624E+02 -.139E+01 -.296E+01 0.107E+01 0.131E-03 0.759E-04 -.747E-04
0.950E+01 0.425E+02 -.279E+02 -.946E+01 -.452E+02 0.298E+02 -.311E-01 0.270E+01 -.180E+01 -.199E-04 -.424E-04 0.697E-04
0.449E+02 0.163E+02 0.277E+02 -.474E+02 -.163E+02 -.298E+02 0.244E+01 0.285E-01 0.203E+01 -.429E-04 0.137E-05 0.242E-04
-.288E+02 0.259E+02 0.398E+02 0.299E+02 -.273E+02 -.423E+02 -.111E+01 0.146E+01 0.260E+01 0.248E-04 -.411E-04 -.617E-04
-.445E+02 0.992E+01 -.292E+02 0.464E+02 -.100E+02 0.314E+02 -.204E+01 0.222E-01 -.235E+01 0.416E-04 0.626E-05 0.599E-04
0.509E+02 -.164E+02 -.113E+02 -.540E+02 0.170E+02 0.112E+02 0.312E+01 -.616E+00 0.128E+00 -.682E-04 -.358E-04 0.919E-04
-.854E+01 -.261E+02 -.479E+02 0.989E+01 0.274E+02 0.504E+02 -.139E+01 -.136E+01 -.249E+01 0.138E-04 0.114E-05 0.105E-03
0.211E+00 -.280E+02 0.200E+02 0.218E+01 0.319E+02 -.234E+02 -.228E+01 -.345E+01 0.316E+01 0.261E-04 0.288E-04 0.375E-04
0.366E+01 -.302E+02 0.457E+02 -.446E+01 0.317E+02 -.486E+02 0.868E+00 -.152E+01 0.276E+01 0.252E-04 0.671E-04 -.774E-04
-.353E+02 -.364E+02 -.191E+02 0.372E+02 0.382E+02 0.210E+02 -.188E+01 -.182E+01 -.180E+01 0.943E-05 0.554E-04 0.213E-04
0.236E+02 -.118E+02 -.772E+01 -.262E+02 0.823E+01 0.111E+02 0.238E+01 0.346E+01 -.315E+01 0.383E-04 0.785E-04 0.259E-04
-----------------------------------------------------------------------------------------------
-.466E+00 -.114E+02 -.117E+02 0.782E-13 0.799E-13 0.764E-13 0.469E+00 0.114E+02 0.117E+02 0.776E-03 -.278E-03 0.250E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69953 2.28823 4.91919 -0.006982 0.051063 -0.029415
5.78574 4.66758 4.10857 0.106916 -0.292225 -0.044925
3.19856 3.51930 6.79435 -0.040182 -0.039207 -0.025962
3.62539 5.72052 5.28852 0.208095 -0.004119 -0.159331
3.30001 2.22315 5.78066 0.157210 0.030031 -0.011798
6.06745 3.08631 4.48285 0.109409 0.059692 -0.032450
2.96722 5.14573 6.67028 -0.159859 0.000625 0.274283
5.02464 6.06712 4.48002 -0.240204 -0.088650 0.065324
3.31358 0.99386 6.60370 0.013200 -0.054365 0.085295
2.15577 2.21866 4.83036 -0.016705 0.039406 -0.044022
6.59377 2.40606 3.26441 -0.015679 0.090446 0.101529
7.04472 3.06918 5.61701 -0.083802 -0.069621 -0.085696
1.50802 5.43513 6.61229 0.030267 -0.000727 0.017083
3.62510 5.78718 7.84476 -0.038538 -0.053166 -0.014812
3.48519 8.46064 4.50528 0.105976 0.425872 -0.210335
4.64297 6.75234 3.22830 0.066935 -0.019498 -0.130015
5.90744 6.91300 5.32750 0.024409 -0.008385 0.039170
3.15576 7.97118 4.95255 -0.220466 -0.067172 0.206077
-----------------------------------------------------------------------------------
total drift: 0.004268 -0.006350 0.009251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2360825896 eV
energy without entropy= -91.2523354760 energy(sigma->0) = -91.24150022
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.976 0.005 4.215
2 1.235 2.977 0.005 4.216
3 1.239 2.965 0.006 4.210
4 1.237 2.977 0.005 4.218
5 0.673 0.957 0.304 1.934
6 0.670 0.948 0.303 1.920
7 0.674 0.961 0.308 1.944
8 0.675 0.957 0.306 1.938
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 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.160 0.001 0.000 0.162
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.759
User time (sec): 157.899
System time (sec): 0.860
Elapsed time (sec): 159.231
Maximum memory used (kb): 892536.
Average memory used (kb): N/A
Minor page faults: 157529
Major page faults: 0
Voluntary context switches: 4460