./iterations/neb0_image08_iter209_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 06:14:47
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 0.471 0.226 0.493- 5 1.64 6 1.65
2 0.592 0.457 0.415- 6 1.64 8 1.65
3 0.313 0.349 0.678- 7 1.65 5 1.65
4 0.376 0.569 0.536- 8 1.64 7 1.65
5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.300 0.513 0.671- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.512 0.597 0.449- 16 1.49 17 1.50 4 1.64 2 1.65
9 0.332 0.097 0.661- 5 1.49
10 0.219 0.218 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.709 0.287 0.564- 6 1.49
13 0.157 0.552 0.660- 7 1.49
14 0.365 0.569 0.793- 7 1.49
15 0.312 0.904 0.474- 18 0.74
16 0.471 0.657 0.319- 8 1.49
17 0.602 0.686 0.528- 8 1.50
18 0.271 0.844 0.457- 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)
0.471464380 0.226293720 0.493193410
0.592494530 0.456988860 0.415198410
0.313241330 0.348613870 0.677694030
0.375577250 0.569293400 0.536047920
0.330270680 0.219317920 0.576606930
0.613375370 0.297868740 0.450756630
0.300058600 0.512725660 0.671112490
0.512349330 0.596762290 0.449069000
0.331514020 0.096591850 0.660630110
0.218523870 0.218450030 0.477542970
0.663494580 0.230406990 0.328091600
0.709476660 0.287185360 0.564273800
0.157031100 0.552158900 0.660050360
0.365274610 0.568529790 0.792728620
0.311652670 0.903971270 0.473718860
0.470928700 0.657047970 0.318954720
0.602434090 0.686429280 0.528235000
0.270924460 0.843881960 0.457152880
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)
0.47146438 0.22629372 0.49319341
0.59249453 0.45698886 0.41519841
0.31324133 0.34861387 0.67769403
0.37557725 0.56929340 0.53604792
0.33027068 0.21931792 0.57660693
0.61337537 0.29786874 0.45075663
0.30005860 0.51272566 0.67111249
0.51234933 0.59676229 0.44906900
0.33151402 0.09659185 0.66063011
0.21852387 0.21845003 0.47754297
0.66349458 0.23040699 0.32809160
0.70947666 0.28718536 0.56427380
0.15703110 0.55215890 0.66005036
0.36527461 0.56852979 0.79272862
0.31165267 0.90397127 0.47371886
0.47092870 0.65704797 0.31895472
0.60243409 0.68642928 0.52823500
0.27092446 0.84388196 0.45715288
position of ions in cartesian coordinates (Angst):
4.71464380 2.26293720 4.93193410
5.92494530 4.56988860 4.15198410
3.13241330 3.48613870 6.77694030
3.75577250 5.69293400 5.36047920
3.30270680 2.19317920 5.76606930
6.13375370 2.97868740 4.50756630
3.00058600 5.12725660 6.71112490
5.12349330 5.96762290 4.49069000
3.31514020 0.96591850 6.60630110
2.18523870 2.18450030 4.77542970
6.63494580 2.30406990 3.28091600
7.09476660 2.87185360 5.64273800
1.57031100 5.52158900 6.60050360
3.65274610 5.68529790 7.92728620
3.11652670 9.03971270 4.73718860
4.70928700 6.57047970 3.18954720
6.02434090 6.86429280 5.28235000
2.70924460 8.43881960 4.57152880
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4060 (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) : 0.3731031E+03 (-0.1427687E+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 = 1063.25987239
-Hartree energ DENC = -2855.62462247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00408352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00738885
eigenvalues EBANDS = -267.26847961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.10306067 eV
energy without entropy = 373.09567182 energy(sigma->0) = 373.10059772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3696432E+03 (-0.3572485E+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 = 1063.25987239
-Hartree energ DENC = -2855.62462247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00408352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00245682
eigenvalues EBANDS = -636.90672978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45987847 eV
energy without entropy = 3.45742165 energy(sigma->0) = 3.45905953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1000846E+03 (-0.9977305E+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 = 1063.25987239
-Hartree energ DENC = -2855.62462247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00408352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01457414
eigenvalues EBANDS = -737.00349058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.62476501 eV
energy without entropy = -96.63933915 energy(sigma->0) = -96.62962306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4597575E+01 (-0.4584231E+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 = 1063.25987239
-Hartree energ DENC = -2855.62462247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00408352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01688424
eigenvalues EBANDS = -741.60337585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22234018 eV
energy without entropy = -101.23922442 energy(sigma->0) = -101.22796826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9050260E-01 (-0.9044589E-01)
number of electron 49.9999920 magnetization
augmentation part 2.7020489 magnetization
Broyden mixing:
rms(total) = 0.22631E+01 rms(broyden)= 0.22622E+01
rms(prec ) = 0.27673E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -2855.62462247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00408352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01658712
eigenvalues EBANDS = -741.69358132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31284277 eV
energy without entropy = -101.32942989 energy(sigma->0) = -101.31837181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8667093E+01 (-0.3107003E+01)
number of electron 49.9999935 magnetization
augmentation part 2.1320281 magnetization
Broyden mixing:
rms(total) = 0.11836E+01 rms(broyden)= 0.11832E+01
rms(prec ) = 0.13159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
1.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -2957.51598981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.84253660
PAW double counting = 3144.48167233 -3082.86837929
entropy T*S EENTRO = 0.01891879
eigenvalues EBANDS = -636.49953241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64575020 eV
energy without entropy = -92.66466899 energy(sigma->0) = -92.65205647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8582462E+00 (-0.1728560E+00)
number of electron 49.9999937 magnetization
augmentation part 2.0468601 magnetization
Broyden mixing:
rms(total) = 0.47827E+00 rms(broyden)= 0.47820E+00
rms(prec ) = 0.58181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1156 1.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -2983.65033402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.00905020
PAW double counting = 4835.44937167 -4773.95611129
entropy T*S EENTRO = 0.01622439
eigenvalues EBANDS = -611.55072850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78750397 eV
energy without entropy = -91.80372836 energy(sigma->0) = -91.79291210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3742100E+00 (-0.5368856E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0651342 magnetization
Broyden mixing:
rms(total) = 0.16201E+00 rms(broyden)= 0.16200E+00
rms(prec ) = 0.22051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1963 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -2999.18398845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31249810
PAW double counting = 5594.42797684 -5532.94600019
entropy T*S EENTRO = 0.01429525
eigenvalues EBANDS = -596.93309908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41329394 eV
energy without entropy = -91.42758919 energy(sigma->0) = -91.41805903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8034329E-01 (-0.1324482E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0676141 magnetization
Broyden mixing:
rms(total) = 0.41923E-01 rms(broyden)= 0.41902E-01
rms(prec ) = 0.84056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5887
2.4461 1.0977 1.0977 1.7133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3014.80473660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31384242
PAW double counting = 5890.89448055 -5829.46425340
entropy T*S EENTRO = 0.01414652
eigenvalues EBANDS = -582.18145373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33295066 eV
energy without entropy = -91.34709718 energy(sigma->0) = -91.33766616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7743221E-02 (-0.4560792E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0567742 magnetization
Broyden mixing:
rms(total) = 0.30339E-01 rms(broyden)= 0.30327E-01
rms(prec ) = 0.52409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6660
2.5117 2.5117 0.9591 1.1738 1.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3024.72771290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70552807
PAW double counting = 5901.79938754 -5840.38467607
entropy T*S EENTRO = 0.01454787
eigenvalues EBANDS = -572.62730553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32520744 eV
energy without entropy = -91.33975531 energy(sigma->0) = -91.33005673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4980757E-02 (-0.1490182E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0648787 magnetization
Broyden mixing:
rms(total) = 0.15654E-01 rms(broyden)= 0.15645E-01
rms(prec ) = 0.29967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6734
2.8261 1.9758 1.9758 0.9481 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3025.69696091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59815482
PAW double counting = 5818.23443992 -5756.77020472
entropy T*S EENTRO = 0.01451897
eigenvalues EBANDS = -571.60515987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33018819 eV
energy without entropy = -91.34470716 energy(sigma->0) = -91.33502785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2705984E-02 (-0.2878997E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0646753 magnetization
Broyden mixing:
rms(total) = 0.10857E-01 rms(broyden)= 0.10856E-01
rms(prec ) = 0.18896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7981
3.6697 2.4830 2.1467 1.1644 1.1644 0.9403 1.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3028.66854752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70681891
PAW double counting = 5841.74449819 -5780.28061594
entropy T*S EENTRO = 0.01451232
eigenvalues EBANDS = -568.74458372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33289418 eV
energy without entropy = -91.34740649 energy(sigma->0) = -91.33773162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3579074E-02 (-0.2289471E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0612498 magnetization
Broyden mixing:
rms(total) = 0.50139E-02 rms(broyden)= 0.50084E-02
rms(prec ) = 0.91037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8311
4.1257 2.4442 2.2662 1.4580 0.9556 1.0756 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3030.47885842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73362960
PAW double counting = 5844.80576608 -5783.34476505
entropy T*S EENTRO = 0.01458937
eigenvalues EBANDS = -566.96185842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33647325 eV
energy without entropy = -91.35106262 energy(sigma->0) = -91.34133637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3385418E-02 (-0.9641970E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0630545 magnetization
Broyden mixing:
rms(total) = 0.35776E-02 rms(broyden)= 0.35749E-02
rms(prec ) = 0.57106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
5.5964 2.6944 2.3305 1.6844 1.0810 1.0810 0.9241 1.0317 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3030.67245327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71705371
PAW double counting = 5843.35270593 -5781.88848599
entropy T*S EENTRO = 0.01463730
eigenvalues EBANDS = -566.75833992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33985867 eV
energy without entropy = -91.35449597 energy(sigma->0) = -91.34473777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1079983E-02 (-0.2400426E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0620714 magnetization
Broyden mixing:
rms(total) = 0.25427E-02 rms(broyden)= 0.25417E-02
rms(prec ) = 0.39213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8819
5.8550 2.7284 2.1481 1.9673 1.1387 1.1387 0.9463 0.9463 0.9750 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3030.98109333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72787434
PAW double counting = 5847.72302629 -5786.26241680
entropy T*S EENTRO = 0.01463775
eigenvalues EBANDS = -566.45799050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34093865 eV
energy without entropy = -91.35557641 energy(sigma->0) = -91.34581790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8782636E-03 (-0.1599792E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0623668 magnetization
Broyden mixing:
rms(total) = 0.10447E-02 rms(broyden)= 0.10426E-02
rms(prec ) = 0.20886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0010
6.7895 3.1863 2.5376 1.9905 1.2673 1.1664 1.1664 0.9467 0.9467 1.0068
1.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3030.89351897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71927485
PAW double counting = 5843.69961920 -5782.23702049
entropy T*S EENTRO = 0.01460806
eigenvalues EBANDS = -566.53980315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34181692 eV
energy without entropy = -91.35642497 energy(sigma->0) = -91.34668627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.7000719E-03 (-0.6738691E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0623392 magnetization
Broyden mixing:
rms(total) = 0.13642E-02 rms(broyden)= 0.13641E-02
rms(prec ) = 0.18006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9920
6.9835 3.4641 2.5778 2.0557 1.7812 0.9857 0.9857 1.1462 1.1462 0.9357
0.9357 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3030.91236364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71945963
PAW double counting = 5844.17894719 -5782.71665995
entropy T*S EENTRO = 0.01460806
eigenvalues EBANDS = -566.52153186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34251699 eV
energy without entropy = -91.35712504 energy(sigma->0) = -91.34738634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2058398E-03 (-0.2059448E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0623433 magnetization
Broyden mixing:
rms(total) = 0.66850E-03 rms(broyden)= 0.66829E-03
rms(prec ) = 0.88768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1047
7.4002 4.2574 2.6293 2.6293 1.8081 1.0615 1.0615 1.1660 1.1660 1.3094
0.9784 0.9470 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3030.88143192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71801380
PAW double counting = 5843.13524501 -5781.67269456
entropy T*S EENTRO = 0.01461952
eigenvalues EBANDS = -566.55149827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34272283 eV
energy without entropy = -91.35734235 energy(sigma->0) = -91.34759600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.1261976E-03 (-0.3267899E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0622219 magnetization
Broyden mixing:
rms(total) = 0.68786E-03 rms(broyden)= 0.68718E-03
rms(prec ) = 0.87395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0711
7.6610 4.4707 2.5657 2.5657 1.7302 1.7302 1.0956 1.0956 1.1605 1.1605
0.9714 0.9714 0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3030.86584954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71756707
PAW double counting = 5843.10274708 -5781.64039524
entropy T*S EENTRO = 0.01463002
eigenvalues EBANDS = -566.56657199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34284902 eV
energy without entropy = -91.35747905 energy(sigma->0) = -91.34772570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1252590E-04 (-0.3123269E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0622272 magnetization
Broyden mixing:
rms(total) = 0.33214E-03 rms(broyden)= 0.33209E-03
rms(prec ) = 0.42354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0392
7.7374 4.5841 2.6232 2.6232 1.9054 1.1848 1.1848 1.1943 1.1943 1.1953
1.1953 1.1695 0.9378 0.9378 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3030.87329513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71801476
PAW double counting = 5843.41466056 -5781.95233213
entropy T*S EENTRO = 0.01462180
eigenvalues EBANDS = -566.55955500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34286155 eV
energy without entropy = -91.35748335 energy(sigma->0) = -91.34773548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1327923E-04 (-0.7375371E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0621867 magnetization
Broyden mixing:
rms(total) = 0.25050E-03 rms(broyden)= 0.24996E-03
rms(prec ) = 0.32099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0279
7.8991 4.7631 2.8329 2.5050 1.8921 1.2089 1.2089 1.5338 1.2501 1.2501
1.1904 1.1904 0.9601 0.9601 0.9004 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3030.88009292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71844613
PAW double counting = 5843.42693281 -5781.96469967
entropy T*S EENTRO = 0.01461763
eigenvalues EBANDS = -566.55310239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34287483 eV
energy without entropy = -91.35749246 energy(sigma->0) = -91.34774737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4765905E-05 (-0.9821833E-07)
number of electron 49.9999936 magnetization
augmentation part 2.0621867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.25987239
-Hartree energ DENC = -3030.87998577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71842362
PAW double counting = 5843.43328506 -5781.97107654
entropy T*S EENTRO = 0.01462025
eigenvalues EBANDS = -566.55316980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34287960 eV
energy without entropy = -91.35749985 energy(sigma->0) = -91.34775301
--------------------------------------------------------------------------------------------------------
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 -79.7157 2 -79.7009 3 -79.7127 4 -79.7405 5 -93.1655
6 -93.1621 7 -93.1952 8 -93.1738 9 -39.6970 10 -39.6403
11 -39.6727 12 -39.6441 13 -39.7292 14 -39.7402 15 -40.4859
16 -39.6310 17 -39.6415 18 -40.4844
E-fermi : -5.6988 XC(G=0): -2.6059 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3048 2.00000
2 -23.7891 2.00000
3 -23.7680 2.00000
4 -23.2379 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.770 20.578 0.040 0.026 -0.000 -0.050 -0.033 0.000
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 247.54286 1164.46008 -348.74512 -23.56263 -42.91433 -721.70235
Hartree 916.67533 1628.61754 485.57904 -25.12419 -33.35370 -469.20054
E(xc) -204.35720 -203.88352 -204.75505 0.10438 0.00005 -0.60312
Local -1739.67464 -3351.50456 -728.36106 52.44033 76.38853 1167.75318
n-local 14.31820 13.85610 15.17189 -0.80686 0.20727 0.88132
augment 7.56545 7.04176 8.01390 0.00076 -0.00958 0.77070
Kinetic 746.78772 730.78308 761.80237 -3.04335 -0.38998 22.02771
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6092267 -3.0964588 -3.7609804 0.0084289 -0.0717374 -0.0730978
in kB -5.7826213 -4.9610761 -6.0257575 0.0135045 -0.1149360 -0.1171156
external PRESSURE = -5.5898183 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.175E+03 0.635E+02 0.297E+02 -.188E+03 -.718E+02 0.308E-01 0.128E+02 0.831E+01 -.909E-05 0.343E-04 0.163E-03
-.161E+03 -.531E+02 0.133E+03 0.173E+03 0.570E+02 -.147E+03 -.115E+02 -.381E+01 0.139E+02 0.309E-03 0.113E-03 -.474E-03
0.954E+02 0.627E+02 -.192E+03 -.959E+02 -.697E+02 0.213E+03 0.467E+00 0.697E+01 -.207E+02 -.874E-04 -.897E-04 0.259E-03
0.912E+02 -.146E+03 0.289E+02 -.104E+03 0.152E+03 -.383E+02 0.124E+02 -.592E+01 0.945E+01 -.268E-03 0.230E-03 -.512E-04
0.112E+03 0.141E+03 -.885E+01 -.115E+03 -.143E+03 0.848E+01 0.249E+01 0.244E+01 0.358E+00 -.427E-03 0.525E-04 0.433E-03
-.161E+03 0.899E+02 0.363E+02 0.164E+03 -.914E+02 -.363E+02 -.334E+01 0.143E+01 0.225E-01 0.311E-03 0.901E-03 -.316E-03
0.100E+03 -.984E+02 -.132E+03 -.102E+03 0.100E+03 0.134E+03 0.147E+01 -.181E+01 -.223E+01 0.225E-03 0.752E-04 -.231E-03
-.642E+02 -.157E+03 0.670E+02 0.652E+02 0.160E+03 -.679E+02 -.917E+00 -.309E+01 0.825E+00 -.577E-04 -.581E-03 0.320E-04
0.913E+01 0.418E+02 -.286E+02 -.911E+01 -.444E+02 0.305E+02 -.300E-01 0.263E+01 -.181E+01 -.238E-04 -.440E-04 0.412E-04
0.439E+02 0.151E+02 0.291E+02 -.462E+02 -.151E+02 -.311E+02 0.235E+01 0.252E-01 0.209E+01 -.284E-04 0.173E-05 0.220E-04
-.279E+02 0.264E+02 0.400E+02 0.289E+02 -.278E+02 -.426E+02 -.107E+01 0.145E+01 0.265E+01 0.189E-04 0.148E-04 -.665E-04
-.433E+02 0.125E+02 -.295E+02 0.454E+02 -.128E+02 0.318E+02 -.203E+01 0.222E+00 -.239E+01 0.229E-04 0.497E-04 0.281E-04
0.494E+02 -.193E+02 -.966E+01 -.524E+02 0.202E+02 0.945E+01 0.307E+01 -.851E+00 0.249E+00 0.148E-04 0.414E-05 0.344E-04
-.870E+01 -.243E+02 -.482E+02 0.101E+02 0.254E+02 0.508E+02 -.140E+01 -.119E+01 -.260E+01 0.134E-04 0.289E-04 0.232E-04
-.167E+01 -.157E+02 0.172E+01 0.459E+01 0.201E+02 -.536E+00 -.280E+01 -.413E+01 -.114E+01 0.327E-04 -.263E-04 0.260E-04
0.542E+01 -.288E+02 0.456E+02 -.624E+01 0.300E+02 -.482E+02 0.885E+00 -.127E+01 0.277E+01 0.172E-04 0.386E-05 -.313E-04
-.342E+02 -.372E+02 -.168E+02 0.360E+02 0.390E+02 0.183E+02 -.187E+01 -.187E+01 -.165E+01 -.374E-04 -.334E-05 0.267E-05
0.238E+02 0.726E+01 0.119E+02 -.267E+02 -.116E+02 -.131E+02 0.282E+01 0.415E+01 0.114E+01 0.677E-04 0.933E-05 0.344E-04
-----------------------------------------------------------------------------------------------
-.102E+01 -.813E+01 -.933E+01 -.103E-12 -.817E-13 0.107E-13 0.102E+01 0.814E+01 0.933E+01 0.937E-04 0.773E-03 -.706E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71464 2.26294 4.93193 0.092716 0.055255 -0.017255
5.92495 4.56989 4.15198 -0.121240 0.049820 0.093595
3.13241 3.48614 6.77694 0.002660 -0.002014 -0.029201
3.75577 5.69293 5.36048 -0.012455 -0.041187 0.053978
3.30271 2.19318 5.76607 -0.020998 0.015265 -0.006522
6.13375 2.97869 4.50757 -0.074617 -0.032722 -0.000749
3.00059 5.12726 6.71112 0.089999 0.026335 -0.159995
5.12349 5.96762 4.49069 0.044778 0.067271 -0.072714
3.31514 0.96592 6.60630 -0.012259 0.049688 -0.006515
2.18524 2.18450 4.77543 0.050255 -0.013593 0.051593
6.63495 2.30407 3.28092 -0.009872 0.007063 0.047048
7.09477 2.87185 5.64274 -0.016160 -0.026205 -0.016763
1.57031 5.52159 6.60050 0.017247 -0.028983 0.035152
3.65275 5.68530 7.92729 -0.028215 -0.023323 0.000227
3.11653 9.03971 4.73719 0.121468 0.185690 0.046731
4.70929 6.57048 3.18955 0.058215 -0.020500 0.134813
6.02434 6.86429 5.28235 -0.055532 -0.084483 -0.096672
2.70924 8.43882 4.57153 -0.125991 -0.183377 -0.056750
-----------------------------------------------------------------------------------
total drift: -0.003802 0.013535 0.005578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3428795956 eV
energy without entropy= -91.3574998494 energy(sigma->0) = -91.34775301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.216
2 1.236 2.973 0.005 4.213
3 1.238 2.966 0.005 4.209
4 1.235 2.975 0.005 4.214
5 0.672 0.952 0.304 1.927
6 0.671 0.951 0.305 1.927
7 0.673 0.953 0.302 1.928
8 0.671 0.948 0.304 1.923
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.174
User time (sec): 157.370
System time (sec): 0.804
Elapsed time (sec): 158.312
Maximum memory used (kb): 889964.
Average memory used (kb): N/A
Minor page faults: 157469
Major page faults: 0
Voluntary context switches: 2341