./iterations/neb0_image08_iter218_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 06:40:13
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 0.472 0.226 0.493- 5 1.64 6 1.64
2 0.593 0.457 0.417- 6 1.64 8 1.65
3 0.313 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.570 0.535- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.297 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.449- 17 1.49 16 1.49 4 1.64 2 1.65
9 0.332 0.097 0.661- 5 1.48
10 0.219 0.217 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.710 0.285 0.564- 6 1.49
13 0.157 0.553 0.660- 7 1.49
14 0.366 0.568 0.792- 7 1.49
15 0.311 0.908 0.474- 18 0.76
16 0.472 0.655 0.318- 8 1.49
17 0.601 0.687 0.528- 8 1.49
18 0.270 0.846 0.461- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471863930 0.225679010 0.493181950
0.592847380 0.456806190 0.416965060
0.313044890 0.348856950 0.676756730
0.375022790 0.569807240 0.534547150
0.330597550 0.218895430 0.576556010
0.613531710 0.297250010 0.451172730
0.300314820 0.513202620 0.669677960
0.511958660 0.596517470 0.448742990
0.331688160 0.096917100 0.661186330
0.219123760 0.216722160 0.477901660
0.663316010 0.230127320 0.328205380
0.710118050 0.285356810 0.564496920
0.157271940 0.552714380 0.659537680
0.365657470 0.568462570 0.791669500
0.311293870 0.908123230 0.474337420
0.471740360 0.654696290 0.317652770
0.600596430 0.686573900 0.527537770
0.270098490 0.845809210 0.460931710
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)
0.47186393 0.22567901 0.49318195
0.59284738 0.45680619 0.41696506
0.31304489 0.34885695 0.67675673
0.37502279 0.56980724 0.53454715
0.33059755 0.21889543 0.57655601
0.61353171 0.29725001 0.45117273
0.30031482 0.51320262 0.66967796
0.51195866 0.59651747 0.44874299
0.33168816 0.09691710 0.66118633
0.21912376 0.21672216 0.47790166
0.66331601 0.23012732 0.32820538
0.71011805 0.28535681 0.56449692
0.15727194 0.55271438 0.65953768
0.36565747 0.56846257 0.79166950
0.31129387 0.90812323 0.47433742
0.47174036 0.65469629 0.31765277
0.60059643 0.68657390 0.52753777
0.27009849 0.84580921 0.46093171
position of ions in cartesian coordinates (Angst):
4.71863930 2.25679010 4.93181950
5.92847380 4.56806190 4.16965060
3.13044890 3.48856950 6.76756730
3.75022790 5.69807240 5.34547150
3.30597550 2.18895430 5.76556010
6.13531710 2.97250010 4.51172730
3.00314820 5.13202620 6.69677960
5.11958660 5.96517470 4.48742990
3.31688160 0.96917100 6.61186330
2.19123760 2.16722160 4.77901660
6.63316010 2.30127320 3.28205380
7.10118050 2.85356810 5.64496920
1.57271940 5.52714380 6.59537680
3.65657470 5.68462570 7.91669500
3.11293870 9.08123230 4.74337420
4.71740360 6.54696290 3.17652770
6.00596430 6.86573900 5.27537770
2.70098490 8.45809210 4.60931710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4062 (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) : 0.3734228E+03 (-0.1427801E+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 = 1065.94488934
-Hartree energ DENC = -2857.95107536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02812679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00685879
eigenvalues EBANDS = -267.33079546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.42282209 eV
energy without entropy = 373.41596330 energy(sigma->0) = 373.42053583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3707923E+03 (-0.3591037E+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 = 1065.94488934
-Hartree energ DENC = -2857.95107536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02812679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00665860
eigenvalues EBANDS = -638.12289924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.63051812 eV
energy without entropy = 2.62385951 energy(sigma->0) = 2.62829858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9926521E+02 (-0.9896273E+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 = 1065.94488934
-Hartree energ DENC = -2857.95107536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02812679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01411450
eigenvalues EBANDS = -737.39556762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63469436 eV
energy without entropy = -96.64880886 energy(sigma->0) = -96.63939920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4578775E+01 (-0.4566596E+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 = 1065.94488934
-Hartree energ DENC = -2857.95107536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02812679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01703784
eigenvalues EBANDS = -741.97726585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21346925 eV
energy without entropy = -101.23050709 energy(sigma->0) = -101.21914853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9040455E-01 (-0.9035531E-01)
number of electron 49.9999902 magnetization
augmentation part 2.7015326 magnetization
Broyden mixing:
rms(total) = 0.22655E+01 rms(broyden)= 0.22646E+01
rms(prec ) = 0.27688E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -2857.95107536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02812679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01673552
eigenvalues EBANDS = -742.06736808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30387380 eV
energy without entropy = -101.32060932 energy(sigma->0) = -101.30945231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8660940E+01 (-0.3099464E+01)
number of electron 49.9999919 magnetization
augmentation part 2.1322136 magnetization
Broyden mixing:
rms(total) = 0.11849E+01 rms(broyden)= 0.11846E+01
rms(prec ) = 0.13168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -2959.81554469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86376839
PAW double counting = 3151.26495226 -3089.65529950
entropy T*S EENTRO = 0.01875569
eigenvalues EBANDS = -636.89960679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64293410 eV
energy without entropy = -92.66168979 energy(sigma->0) = -92.64918600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8555146E+00 (-0.1724547E+00)
number of electron 49.9999921 magnetization
augmentation part 2.0466311 magnetization
Broyden mixing:
rms(total) = 0.47915E+00 rms(broyden)= 0.47909E+00
rms(prec ) = 0.58237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.1170 1.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -2986.02666477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03409539
PAW double counting = 4853.90663317 -4792.42025373
entropy T*S EENTRO = 0.01609342
eigenvalues EBANDS = -611.87736352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78741952 eV
energy without entropy = -91.80351293 energy(sigma->0) = -91.79278399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3733027E+00 (-0.5441855E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0655280 magnetization
Broyden mixing:
rms(total) = 0.16129E+00 rms(broyden)= 0.16128E+00
rms(prec ) = 0.21972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.1909 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3001.52075439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33571462
PAW double counting = 5622.46236841 -5560.98691791
entropy T*S EENTRO = 0.01421084
eigenvalues EBANDS = -597.29877893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41411682 eV
energy without entropy = -91.42832766 energy(sigma->0) = -91.41885377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7979744E-01 (-0.1303374E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0675875 magnetization
Broyden mixing:
rms(total) = 0.41783E-01 rms(broyden)= 0.41762E-01
rms(prec ) = 0.83906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5760
2.4402 1.0968 1.0968 1.6704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3017.11619311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33446393
PAW double counting = 5918.06115159 -5856.63879992
entropy T*S EENTRO = 0.01406402
eigenvalues EBANDS = -582.56904644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33431938 eV
energy without entropy = -91.34838340 energy(sigma->0) = -91.33900739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7860049E-02 (-0.4373592E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0572239 magnetization
Broyden mixing:
rms(total) = 0.29785E-01 rms(broyden)= 0.29774E-01
rms(prec ) = 0.52098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
2.4940 2.4940 0.9523 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3026.88328298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72264943
PAW double counting = 5932.14747470 -5870.73979203
entropy T*S EENTRO = 0.01438032
eigenvalues EBANDS = -573.16792931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32645933 eV
energy without entropy = -91.34083965 energy(sigma->0) = -91.33125277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4843122E-02 (-0.1278973E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0644926 magnetization
Broyden mixing:
rms(total) = 0.14276E-01 rms(broyden)= 0.14268E-01
rms(prec ) = 0.29121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6704
2.8350 1.9731 1.9731 0.9422 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3028.05066997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62687216
PAW double counting = 5850.40201075 -5788.94734455
entropy T*S EENTRO = 0.01437628
eigenvalues EBANDS = -571.95658767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33130245 eV
energy without entropy = -91.34567874 energy(sigma->0) = -91.33609455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2959556E-02 (-0.2611682E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0648013 magnetization
Broyden mixing:
rms(total) = 0.10996E-01 rms(broyden)= 0.10995E-01
rms(prec ) = 0.18919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7983
3.6554 2.4908 2.1589 1.1610 1.1610 0.9408 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3030.96446370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72619757
PAW double counting = 5869.71266759 -5808.25577727
entropy T*S EENTRO = 0.01436817
eigenvalues EBANDS = -569.14729491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33426201 eV
energy without entropy = -91.34863018 energy(sigma->0) = -91.33905140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3663449E-02 (-0.2236387E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0613632 magnetization
Broyden mixing:
rms(total) = 0.49135E-02 rms(broyden)= 0.49080E-02
rms(prec ) = 0.89413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
4.2160 2.4730 2.2514 1.3969 0.9605 1.0654 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3032.81016807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75650312
PAW double counting = 5875.42910343 -5813.97593623
entropy T*S EENTRO = 0.01442661
eigenvalues EBANDS = -567.33189487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33792546 eV
energy without entropy = -91.35235207 energy(sigma->0) = -91.34273433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3100581E-02 (-0.6835238E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0626240 magnetization
Broyden mixing:
rms(total) = 0.25275E-02 rms(broyden)= 0.25253E-02
rms(prec ) = 0.47958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
5.7289 2.7267 2.3161 1.7258 1.0878 1.0878 1.0323 1.0323 0.9286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3033.05739150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74384808
PAW double counting = 5873.62230674 -5812.16666150
entropy T*S EENTRO = 0.01446952
eigenvalues EBANDS = -567.07763791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34102604 eV
energy without entropy = -91.35549556 energy(sigma->0) = -91.34584921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1342480E-02 (-0.1498107E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0621370 magnetization
Broyden mixing:
rms(total) = 0.22477E-02 rms(broyden)= 0.22473E-02
rms(prec ) = 0.35724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
5.9247 2.7338 2.1596 1.9428 1.1312 1.1312 0.9386 0.9386 1.0704 1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3033.27843237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74849787
PAW double counting = 5876.19292006 -5814.73964796
entropy T*S EENTRO = 0.01447024
eigenvalues EBANDS = -566.86021689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34236852 eV
energy without entropy = -91.35683876 energy(sigma->0) = -91.34719193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.9952417E-03 (-0.1549933E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0624970 magnetization
Broyden mixing:
rms(total) = 0.11483E-02 rms(broyden)= 0.11466E-02
rms(prec ) = 0.20428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0112
6.8022 3.2247 2.5578 2.0179 1.2797 1.1627 1.1627 0.9289 0.9289 1.0289
1.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3033.19940515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74077130
PAW double counting = 5872.32732889 -5810.87227054
entropy T*S EENTRO = 0.01444326
eigenvalues EBANDS = -566.93427206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34336376 eV
energy without entropy = -91.35780702 energy(sigma->0) = -91.34817818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.5342884E-03 (-0.4622447E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0625323 magnetization
Broyden mixing:
rms(total) = 0.12403E-02 rms(broyden)= 0.12402E-02
rms(prec ) = 0.16506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0446
7.1315 3.6204 2.5906 2.1624 1.8469 1.0493 1.0493 1.1430 1.1430 0.9009
0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3033.21093333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74057359
PAW double counting = 5872.98086167 -5811.52600026
entropy T*S EENTRO = 0.01444805
eigenvalues EBANDS = -566.92288830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34389805 eV
energy without entropy = -91.35834610 energy(sigma->0) = -91.34871407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2074732E-03 (-0.3429370E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0624840 magnetization
Broyden mixing:
rms(total) = 0.57839E-03 rms(broyden)= 0.57781E-03
rms(prec ) = 0.75453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0937
7.4190 4.2204 2.5892 2.5892 1.8138 1.0706 1.0706 1.1624 1.1624 1.2437
0.9571 0.9601 0.9601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3033.18427991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73963940
PAW double counting = 5872.25377900 -5810.79873767
entropy T*S EENTRO = 0.01446180
eigenvalues EBANDS = -566.94900868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34410552 eV
energy without entropy = -91.35856732 energy(sigma->0) = -91.34892612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.8804589E-04 (-0.1087206E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0623811 magnetization
Broyden mixing:
rms(total) = 0.27542E-03 rms(broyden)= 0.27524E-03
rms(prec ) = 0.36265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0807
7.7422 4.4889 2.6648 2.5385 1.7705 1.7705 1.0543 1.0543 1.1546 1.1546
0.9579 0.9579 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3033.18364091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73986737
PAW double counting = 5872.57726329 -5811.12248259
entropy T*S EENTRO = 0.01446081
eigenvalues EBANDS = -566.94970207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34419357 eV
energy without entropy = -91.35865438 energy(sigma->0) = -91.34901384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1908385E-04 (-0.3080342E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0623129 magnetization
Broyden mixing:
rms(total) = 0.22099E-03 rms(broyden)= 0.22090E-03
rms(prec ) = 0.28712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0561
7.8084 4.7064 2.6723 2.5873 1.8845 1.6930 1.0768 1.0768 1.1586 1.1586
1.0979 1.0979 0.9241 0.9495 0.9495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3033.19425132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74049341
PAW double counting = 5872.99680148 -5811.54214804
entropy T*S EENTRO = 0.01445943
eigenvalues EBANDS = -566.93960814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34421265 eV
energy without entropy = -91.35867208 energy(sigma->0) = -91.34903246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1179144E-04 (-0.1573344E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0623162 magnetization
Broyden mixing:
rms(total) = 0.95069E-04 rms(broyden)= 0.95022E-04
rms(prec ) = 0.12996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1095
7.9551 5.0643 3.1083 2.6919 2.2769 1.7093 1.7093 1.0682 1.0682 1.1673
1.1673 1.0697 0.9263 0.9263 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3033.19024924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74035091
PAW double counting = 5872.80025307 -5811.34552788
entropy T*S EENTRO = 0.01445674
eigenvalues EBANDS = -566.94354858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34422444 eV
energy without entropy = -91.35868119 energy(sigma->0) = -91.34904336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3930606E-05 (-0.1233109E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0623162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.94488934
-Hartree energ DENC = -3033.18767946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74020306
PAW double counting = 5872.63727851 -5811.18248620
entropy T*S EENTRO = 0.01445609
eigenvalues EBANDS = -566.94604090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34422837 eV
energy without entropy = -91.35868446 energy(sigma->0) = -91.34904707
--------------------------------------------------------------------------------------------------------
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 -79.7306 2 -79.6936 3 -79.7081 4 -79.7824 5 -93.1615
6 -93.1591 7 -93.2001 8 -93.1510 9 -39.7066 10 -39.6596
11 -39.6667 12 -39.6236 13 -39.7250 14 -39.7302 15 -40.4050
16 -39.6308 17 -39.6719 18 -40.4025
E-fermi : -5.6974 XC(G=0): -2.6054 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3238 2.00000
2 -23.8155 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
13.688 -16.773 -0.031 -0.020 -0.000 0.039 0.026 0.000
-16.773 20.582 0.040 0.026 0.000 -0.050 -0.033 -0.000
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-0.000 0.000 -0.038 0.061 -10.364 0.050 -0.081 12.814
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total augmentation occupancy for first ion, spin component: 1
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-0.000 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 254.70915 1170.89503 -359.66134 -24.91593 -45.15946 -720.34944
Hartree 921.69053 1634.07392 477.42669 -26.15377 -33.97902 -467.61769
E(xc) -204.39413 -203.89862 -204.80226 0.09742 -0.00541 -0.60174
Local -1751.73226 -3363.40517 -709.67966 54.68004 78.77695 1164.56362
n-local 14.59628 13.89287 15.44482 -0.66775 0.20848 0.83108
augment 7.55186 7.04005 8.00868 -0.00128 0.00404 0.77449
Kinetic 746.89500 730.56889 762.28373 -2.99755 -0.04298 22.14080
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1505179 -3.2999832 -3.4462736 0.0411801 -0.1974006 -0.2588692
in kB -5.0476884 -5.2871583 -5.5215415 0.0659778 -0.3162708 -0.4147544
external PRESSURE = -5.2854627 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.175E+03 0.634E+02 0.294E+02 -.188E+03 -.717E+02 0.776E-01 0.129E+02 0.835E+01 0.989E-04 0.349E-04 0.121E-03
-.163E+03 -.529E+02 0.130E+03 0.175E+03 0.568E+02 -.143E+03 -.117E+02 -.389E+01 0.133E+02 0.169E-03 0.157E-03 -.249E-03
0.963E+02 0.616E+02 -.192E+03 -.970E+02 -.684E+02 0.212E+03 0.716E+00 0.681E+01 -.207E+02 -.152E-03 0.346E-04 0.123E-03
0.934E+02 -.146E+03 0.308E+02 -.106E+03 0.152E+03 -.404E+02 0.127E+02 -.610E+01 0.969E+01 0.480E-04 0.159E-03 0.995E-04
0.111E+03 0.140E+03 -.961E+01 -.114E+03 -.143E+03 0.927E+01 0.263E+01 0.255E+01 0.384E+00 -.570E-03 -.783E-04 0.383E-03
-.162E+03 0.892E+02 0.368E+02 0.165E+03 -.908E+02 -.368E+02 -.316E+01 0.163E+01 0.446E-01 0.528E-03 0.660E-03 -.267E-03
0.100E+03 -.979E+02 -.132E+03 -.102E+03 0.998E+02 0.135E+03 0.148E+01 -.195E+01 -.216E+01 -.229E-04 0.460E-04 0.159E-03
-.648E+02 -.157E+03 0.686E+02 0.657E+02 0.160E+03 -.695E+02 -.805E+00 -.315E+01 0.647E+00 0.246E-03 -.247E-03 -.161E-03
0.913E+01 0.417E+02 -.290E+02 -.911E+01 -.443E+02 0.309E+02 -.230E-01 0.264E+01 -.184E+01 -.285E-04 -.237E-04 0.301E-04
0.440E+02 0.154E+02 0.290E+02 -.464E+02 -.154E+02 -.311E+02 0.237E+01 0.551E-01 0.210E+01 -.257E-04 -.398E-05 0.267E-04
-.278E+02 0.263E+02 0.401E+02 0.289E+02 -.277E+02 -.428E+02 -.107E+01 0.144E+01 0.265E+01 0.180E-04 0.235E-04 -.258E-04
-.433E+02 0.128E+02 -.293E+02 0.453E+02 -.130E+02 0.316E+02 -.203E+01 0.247E+00 -.237E+01 0.228E-04 0.329E-04 -.626E-06
0.494E+02 -.194E+02 -.987E+01 -.524E+02 0.202E+02 0.967E+01 0.307E+01 -.852E+00 0.226E+00 0.257E-04 -.755E-05 0.342E-04
-.874E+01 -.242E+02 -.482E+02 0.101E+02 0.253E+02 0.508E+02 -.139E+01 -.117E+01 -.260E+01 -.437E-05 0.825E-05 0.145E-04
-.142E+01 -.149E+02 0.275E+01 0.396E+01 0.188E+02 -.193E+01 -.267E+01 -.404E+01 -.869E+00 0.355E-05 -.316E-04 0.795E-05
0.522E+01 -.285E+02 0.461E+02 -.605E+01 0.297E+02 -.489E+02 0.864E+00 -.123E+01 0.281E+01 0.295E-04 -.840E-05 -.686E-05
-.341E+02 -.376E+02 -.168E+02 0.360E+02 0.395E+02 0.184E+02 -.188E+01 -.191E+01 -.168E+01 -.286E-04 -.177E-04 -.205E-04
0.235E+02 0.754E+01 0.106E+02 -.261E+02 -.114E+02 -.114E+02 0.269E+01 0.406E+01 0.874E+00 0.475E-04 0.290E-04 0.183E-04
-----------------------------------------------------------------------------------------------
-.186E+01 -.800E+01 -.888E+01 0.391E-13 0.888E-13 -.586E-13 0.186E+01 0.799E+01 0.888E+01 0.405E-03 0.766E-03 0.285E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71864 2.25679 4.93182 0.000021 0.022126 0.015615
5.92847 4.56806 4.16965 -0.090738 -0.032819 0.098356
3.13045 3.48857 6.76757 0.018284 0.044240 -0.065144
3.75023 5.69807 5.34547 -0.135569 -0.063038 0.101317
3.30598 2.18895 5.76556 0.008374 0.052981 0.041564
6.13532 2.97250 4.51173 0.032190 0.027350 0.004499
3.00315 5.13203 6.69678 0.023279 -0.061117 -0.027389
5.11959 5.96517 4.48743 0.137075 0.010990 -0.213637
3.31688 0.96917 6.61186 0.003258 0.014654 0.025642
2.19124 2.16722 4.77902 -0.001525 -0.003970 -0.009292
6.63316 2.30127 3.28205 -0.005994 0.020394 0.035564
7.10118 2.85357 5.64497 -0.045239 -0.012402 -0.046687
1.57272 5.52714 6.59538 0.013560 -0.025596 0.025918
3.65657 5.68463 7.91669 -0.023406 -0.019102 -0.034446
3.11294 9.08123 4.74337 -0.141411 -0.212997 -0.050091
4.71740 6.54696 3.17653 0.038072 0.021116 0.092470
6.00596 6.86574 5.27538 0.031265 0.005806 -0.031654
2.70098 8.45809 4.60932 0.138501 0.211385 0.037396
-----------------------------------------------------------------------------------
total drift: -0.005586 -0.000984 -0.002171
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3442283747 eV
energy without entropy= -91.3586844601 energy(sigma->0) = -91.34904707
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.217
2 1.235 2.974 0.005 4.214
3 1.238 2.965 0.005 4.208
4 1.235 2.978 0.005 4.218
5 0.672 0.954 0.304 1.930
6 0.670 0.952 0.306 1.928
7 0.673 0.953 0.302 1.928
8 0.672 0.955 0.308 1.935
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 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 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.274
User time (sec): 157.578
System time (sec): 0.696
Elapsed time (sec): 158.427
Maximum memory used (kb): 891960.
Average memory used (kb): N/A
Minor page faults: 124629
Major page faults: 0
Voluntary context switches: 2561