./iterations/neb0_image02_iter208_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 06:11:57
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 0.462 0.258 0.491- 6 1.63 5 1.64
2 0.529 0.489 0.368- 6 1.64 8 1.65
3 0.316 0.359 0.696- 5 1.64 7 1.65
4 0.265 0.611 0.603- 18 0.96 7 1.65
5 0.328 0.240 0.584- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.346 0.429- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.248 0.505 0.729- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.556 0.651 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.341 0.110 0.656- 5 1.49
10 0.209 0.241 0.495- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.683 0.376 0.536- 6 1.49
13 0.101 0.490 0.744- 7 1.48
14 0.315 0.555 0.852- 7 1.49
15 0.430 0.717 0.314- 8 1.49
16 0.666 0.681 0.263- 8 1.49
17 0.593 0.704 0.495- 8 1.50
18 0.340 0.671 0.597- 4 0.96
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)
0.461636800 0.257914150 0.491292370
0.529001050 0.488561210 0.368323250
0.315987750 0.358972530 0.696126950
0.265245650 0.611360240 0.602679710
0.327863810 0.239533080 0.584119300
0.584313130 0.346412080 0.429389680
0.248006950 0.505465820 0.728589670
0.556082660 0.650701960 0.359428000
0.340791910 0.110013540 0.656006740
0.208594260 0.241182860 0.495006320
0.643702500 0.268034690 0.318606390
0.683493000 0.376209930 0.536342940
0.101272740 0.489755770 0.744013100
0.314569180 0.554781980 0.852076360
0.430422750 0.716963450 0.314483580
0.666076030 0.680674440 0.262801530
0.592828970 0.704483760 0.494689860
0.340197030 0.671496490 0.597082340
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)
0.46163680 0.25791415 0.49129237
0.52900105 0.48856121 0.36832325
0.31598775 0.35897253 0.69612695
0.26524565 0.61136024 0.60267971
0.32786381 0.23953308 0.58411930
0.58431313 0.34641208 0.42938968
0.24800695 0.50546582 0.72858967
0.55608266 0.65070196 0.35942800
0.34079191 0.11001354 0.65600674
0.20859426 0.24118286 0.49500632
0.64370250 0.26803469 0.31860639
0.68349300 0.37620993 0.53634294
0.10127274 0.48975577 0.74401310
0.31456918 0.55478198 0.85207636
0.43042275 0.71696345 0.31448358
0.66607603 0.68067444 0.26280153
0.59282897 0.70448376 0.49468986
0.34019703 0.67149649 0.59708234
position of ions in cartesian coordinates (Angst):
4.61636800 2.57914150 4.91292370
5.29001050 4.88561210 3.68323250
3.15987750 3.58972530 6.96126950
2.65245650 6.11360240 6.02679710
3.27863810 2.39533080 5.84119300
5.84313130 3.46412080 4.29389680
2.48006950 5.05465820 7.28589670
5.56082660 6.50701960 3.59428000
3.40791910 1.10013540 6.56006740
2.08594260 2.41182860 4.95006320
6.43702500 2.68034690 3.18606390
6.83493000 3.76209930 5.36342940
1.01272740 4.89755770 7.44013100
3.14569180 5.54781980 8.52076360
4.30422750 7.16963450 3.14483580
6.66076030 6.80674440 2.62801530
5.92828970 7.04483760 4.94689860
3.40197030 6.71496490 5.97082340
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4067 (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) : 0.3669328E+03 (-0.1429879E+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 = 853.63891651
-Hartree energ DENC = -2647.65252480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84634449
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00422350
eigenvalues EBANDS = -271.62896213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.93281557 eV
energy without entropy = 366.92859207 energy(sigma->0) = 366.93140774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3648245E+03 (-0.3528250E+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 = 853.63891651
-Hartree energ DENC = -2647.65252480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84634449
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00205621
eigenvalues EBANDS = -636.45124878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.10836163 eV
energy without entropy = 2.10630541 energy(sigma->0) = 2.10767622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9776285E+02 (-0.9743218E+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 = 853.63891651
-Hartree energ DENC = -2647.65252480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84634449
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02088853
eigenvalues EBANDS = -734.23292706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65448434 eV
energy without entropy = -95.67537286 energy(sigma->0) = -95.66144718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4599638E+01 (-0.4588994E+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 = 853.63891651
-Hartree energ DENC = -2647.65252480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84634449
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02852980
eigenvalues EBANDS = -738.84020606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25412206 eV
energy without entropy = -100.28265186 energy(sigma->0) = -100.26363199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8971300E-01 (-0.8967505E-01)
number of electron 50.0000060 magnetization
augmentation part 2.6743597 magnetization
Broyden mixing:
rms(total) = 0.22247E+01 rms(broyden)= 0.22238E+01
rms(prec ) = 0.27364E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2647.65252480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84634449
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02815322
eigenvalues EBANDS = -738.92954247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34383506 eV
energy without entropy = -100.37198828 energy(sigma->0) = -100.35321946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8667600E+01 (-0.3097263E+01)
number of electron 50.0000050 magnetization
augmentation part 2.1119266 magnetization
Broyden mixing:
rms(total) = 0.11724E+01 rms(broyden)= 0.11720E+01
rms(prec ) = 0.13054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2750.92529772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62940713
PAW double counting = 3107.47642302 -3045.89618911
entropy T*S EENTRO = 0.02368813
eigenvalues EBANDS = -632.25833403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67623487 eV
energy without entropy = -91.69992300 energy(sigma->0) = -91.68413091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8202912E+00 (-0.1834900E+00)
number of electron 50.0000049 magnetization
augmentation part 2.0234267 magnetization
Broyden mixing:
rms(total) = 0.48434E+00 rms(broyden)= 0.48427E+00
rms(prec ) = 0.59065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1446 1.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2777.33020339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73407307
PAW double counting = 4742.37551609 -4680.90907242
entropy T*S EENTRO = 0.02228070
eigenvalues EBANDS = -607.02260541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85594365 eV
energy without entropy = -90.87822435 energy(sigma->0) = -90.86337055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3810494E+00 (-0.5501971E-01)
number of electron 50.0000051 magnetization
augmentation part 2.0468501 magnetization
Broyden mixing:
rms(total) = 0.16978E+00 rms(broyden)= 0.16976E+00
rms(prec ) = 0.23060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2019 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2792.12042001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96145457
PAW double counting = 5449.43995067 -5387.97449159
entropy T*S EENTRO = 0.02144731
eigenvalues EBANDS = -593.07690294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47489428 eV
energy without entropy = -90.49634159 energy(sigma->0) = -90.48204338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8622722E-01 (-0.1373300E-01)
number of electron 50.0000051 magnetization
augmentation part 2.0504767 magnetization
Broyden mixing:
rms(total) = 0.42855E-01 rms(broyden)= 0.42832E-01
rms(prec ) = 0.85079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
2.3954 1.1076 1.1076 1.5277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2808.15944645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00091201
PAW double counting = 5762.38655450 -5700.97700859
entropy T*S EENTRO = 0.02110457
eigenvalues EBANDS = -577.93485080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38866706 eV
energy without entropy = -90.40977163 energy(sigma->0) = -90.39570192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5136486E-02 (-0.4967532E-02)
number of electron 50.0000051 magnetization
augmentation part 2.0394452 magnetization
Broyden mixing:
rms(total) = 0.33100E-01 rms(broyden)= 0.33085E-01
rms(prec ) = 0.54978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.2557 2.2557 0.9244 1.1280 1.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2817.04111120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37910555
PAW double counting = 5800.86293434 -5739.46896973
entropy T*S EENTRO = 0.02078001
eigenvalues EBANDS = -569.41033726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38353057 eV
energy without entropy = -90.40431059 energy(sigma->0) = -90.39045724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3660866E-02 (-0.8074021E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0427252 magnetization
Broyden mixing:
rms(total) = 0.12063E-01 rms(broyden)= 0.12061E-01
rms(prec ) = 0.31301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.6607 2.0293 1.0512 1.1173 1.2080 1.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2817.54001550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30170706
PAW double counting = 5743.56093369 -5682.13123572
entropy T*S EENTRO = 0.02070085
eigenvalues EBANDS = -568.87334952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38719144 eV
energy without entropy = -90.40789229 energy(sigma->0) = -90.39409172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2997643E-02 (-0.6790042E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0463893 magnetization
Broyden mixing:
rms(total) = 0.13536E-01 rms(broyden)= 0.13528E-01
rms(prec ) = 0.23951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
2.6380 2.6380 0.9716 1.1451 1.1451 1.0353 1.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2820.05699567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38005932
PAW double counting = 5745.57023492 -5684.12956723
entropy T*S EENTRO = 0.02044468
eigenvalues EBANDS = -566.44843281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39018908 eV
energy without entropy = -90.41063377 energy(sigma->0) = -90.39700398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2578754E-02 (-0.1916703E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0443892 magnetization
Broyden mixing:
rms(total) = 0.82314E-02 rms(broyden)= 0.82292E-02
rms(prec ) = 0.15274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
3.3582 2.5180 2.0615 0.9307 1.0847 1.0847 1.0592 1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2821.06164618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37606003
PAW double counting = 5729.32627493 -5667.88336087
entropy T*S EENTRO = 0.02044048
eigenvalues EBANDS = -565.44460393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39276784 eV
energy without entropy = -90.41320832 energy(sigma->0) = -90.39958133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3223612E-02 (-0.1397409E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0430404 magnetization
Broyden mixing:
rms(total) = 0.70957E-02 rms(broyden)= 0.70933E-02
rms(prec ) = 0.10366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6971
4.2702 2.4358 2.4358 1.1594 1.1594 1.0576 0.8890 0.9332 0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2822.60164871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41869179
PAW double counting = 5740.79425997 -5679.35147137
entropy T*S EENTRO = 0.02032693
eigenvalues EBANDS = -563.95021777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39599145 eV
energy without entropy = -90.41631838 energy(sigma->0) = -90.40276709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1815275E-02 (-0.3109913E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0422913 magnetization
Broyden mixing:
rms(total) = 0.52783E-02 rms(broyden)= 0.52775E-02
rms(prec ) = 0.75682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7862
5.1867 2.6786 2.3637 1.4604 1.0563 1.0563 1.0882 1.0882 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2823.07446758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42976007
PAW double counting = 5742.41849820 -5680.97767115
entropy T*S EENTRO = 0.02027167
eigenvalues EBANDS = -563.48826564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39780672 eV
energy without entropy = -90.41807840 energy(sigma->0) = -90.40456395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1499212E-02 (-0.1057752E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0446586 magnetization
Broyden mixing:
rms(total) = 0.40470E-02 rms(broyden)= 0.40414E-02
rms(prec ) = 0.55243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8376
5.9003 2.7941 2.5781 1.7719 1.0237 1.0237 1.1350 1.1350 0.9881 0.9881
0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2822.91988217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40922793
PAW double counting = 5734.96533164 -5673.51967482
entropy T*S EENTRO = 0.02027069
eigenvalues EBANDS = -563.62864692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39930594 eV
energy without entropy = -90.41957663 energy(sigma->0) = -90.40606283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6703875E-03 (-0.1552450E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0443032 magnetization
Broyden mixing:
rms(total) = 0.26303E-02 rms(broyden)= 0.26300E-02
rms(prec ) = 0.32896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8224
6.1631 2.8930 2.2336 2.2336 1.0468 1.0468 1.1741 1.1741 1.0191 1.0191
0.9355 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2823.01960754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41169231
PAW double counting = 5737.82625844 -5676.38232086
entropy T*S EENTRO = 0.02029204
eigenvalues EBANDS = -563.53035843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39997632 eV
energy without entropy = -90.42026837 energy(sigma->0) = -90.40674034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3046233E-03 (-0.8037251E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0441409 magnetization
Broyden mixing:
rms(total) = 0.99870E-03 rms(broyden)= 0.99772E-03
rms(prec ) = 0.14003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9422
7.0398 3.5528 2.5496 2.2733 1.5285 1.0597 1.0597 1.1617 1.1617 1.0328
1.0328 0.8979 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2822.96111551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40766573
PAW double counting = 5738.48750531 -5677.04310143
entropy T*S EENTRO = 0.02027041
eigenvalues EBANDS = -563.58557317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40028095 eV
energy without entropy = -90.42055136 energy(sigma->0) = -90.40703775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1767398E-03 (-0.4350760E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0436807 magnetization
Broyden mixing:
rms(total) = 0.72806E-03 rms(broyden)= 0.72698E-03
rms(prec ) = 0.94667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9142
7.2600 3.9367 2.5997 2.2040 1.5276 1.0686 1.0686 1.1180 1.1180 1.1226
1.1226 0.9699 0.8859 0.7960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2823.01235953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41080328
PAW double counting = 5741.06623178 -5679.62264840
entropy T*S EENTRO = 0.02026408
eigenvalues EBANDS = -563.53681659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40045769 eV
energy without entropy = -90.42072176 energy(sigma->0) = -90.40721238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2874380E-04 (-0.3981728E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0437104 magnetization
Broyden mixing:
rms(total) = 0.55002E-03 rms(broyden)= 0.54997E-03
rms(prec ) = 0.70997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9509
7.4798 4.0341 2.4061 2.4061 2.1247 1.0742 1.0742 1.4585 1.1781 1.1781
1.1222 1.1222 0.9073 0.8489 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2823.00032787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41011999
PAW double counting = 5740.40606677 -5678.96232431
entropy T*S EENTRO = 0.02027602
eigenvalues EBANDS = -563.54836475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40048643 eV
energy without entropy = -90.42076245 energy(sigma->0) = -90.40724510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.5694920E-04 (-0.1306145E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0437854 magnetization
Broyden mixing:
rms(total) = 0.30795E-03 rms(broyden)= 0.30766E-03
rms(prec ) = 0.38985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
7.7097 4.4384 2.7604 2.7604 2.1282 1.5545 1.0768 1.0768 1.0365 1.0365
1.1157 1.1157 0.9197 0.9197 0.8880 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2822.98146008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40954735
PAW double counting = 5739.15554413 -5677.71158713
entropy T*S EENTRO = 0.02028487
eigenvalues EBANDS = -563.56694023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40054338 eV
energy without entropy = -90.42082825 energy(sigma->0) = -90.40730500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5681803E-05 (-0.3344807E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0437854 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.63891651
-Hartree energ DENC = -2822.97912965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40943623
PAW double counting = 5739.24168513 -5677.79764567
entropy T*S EENTRO = 0.02027441
eigenvalues EBANDS = -563.56923723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40054906 eV
energy without entropy = -90.42082347 energy(sigma->0) = -90.40730720
--------------------------------------------------------------------------------------------------------
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 -79.7208 2 -79.6904 3 -79.6267 4 -79.6380 5 -93.1021
6 -93.1071 7 -92.9665 8 -92.8378 9 -39.6651 10 -39.6309
11 -39.6456 12 -39.6569 13 -39.5680 14 -39.6372 15 -39.7684
16 -39.7828 17 -39.8230 18 -44.0762
E-fermi : -5.8048 XC(G=0): -2.6686 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2199 2.00000
2 -24.0237 2.00000
3 -23.6767 2.00000
4 -23.3586 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.687 -16.770 -0.035 -0.015 0.005 0.044 0.019 -0.006
-16.770 20.579 0.044 0.019 -0.006 -0.056 -0.024 0.007
-0.035 0.044 -10.255 0.025 -0.046 12.668 -0.033 0.061
-0.015 0.019 0.025 -10.267 0.069 -0.033 12.684 -0.092
0.005 -0.006 -0.046 0.069 -10.339 0.061 -0.092 12.780
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0.019 -0.024 -0.033 12.684 -0.092 0.045 -15.590 0.124
-0.006 0.007 0.061 -0.092 12.780 -0.082 0.124 -15.719
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.120 0.051 -0.016 0.048 0.021 -0.006
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0.120 0.112 2.280 -0.049 0.093 0.284 -0.034 0.063
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-0.006 -0.003 0.063 -0.095 0.398 0.018 -0.027 0.073
------------------------ 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 -24.08867 891.61396 -13.88848 2.28563 -158.67198 -602.61033
Hartree 726.81138 1328.74930 767.43080 -34.33432 -92.84563 -430.54984
E(xc) -204.25250 -203.55016 -204.40866 0.19008 -0.17091 -0.31242
Local -1282.05184 -2773.85528 -1346.40157 45.27141 243.98003 1019.61451
n-local 16.70794 16.62548 16.11081 0.24281 -0.27673 -0.33694
augment 7.22573 6.44913 8.09736 -0.80077 0.37568 0.50357
Kinetic 749.43606 723.69086 762.45580 -12.76853 7.78742 13.60011
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6788493 -2.7436470 -3.0708918 0.0863001 0.1778778 -0.0913386
in kB -4.2919917 -4.3958091 -4.9201133 0.1382681 0.2849917 -0.1463407
external PRESSURE = -4.5359713 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
-----------------------------------------------------------------------------------------------
-.414E+02 0.163E+03 0.508E+02 0.433E+02 -.177E+03 -.569E+02 -.191E+01 0.142E+02 0.607E+01 0.241E-03 -.191E-04 0.478E-03
-.127E+02 -.408E+02 0.127E+03 -.356E+01 0.363E+02 -.137E+03 0.163E+02 0.445E+01 0.104E+02 0.110E-02 0.371E-03 0.493E-03
0.168E+02 0.682E+02 -.162E+03 -.592E+01 -.730E+02 0.178E+03 -.108E+02 0.471E+01 -.159E+02 0.171E-03 -.627E-03 0.306E-03
0.105E+03 -.143E+03 0.521E+02 -.135E+03 0.138E+03 -.743E+02 0.293E+02 0.445E+01 0.223E+02 -.813E-03 0.647E-03 -.346E-03
0.966E+02 0.144E+03 -.214E+01 -.993E+02 -.147E+03 0.182E+01 0.273E+01 0.238E+01 0.317E+00 -.855E-03 -.114E-03 0.110E-02
-.157E+03 0.611E+02 0.316E+02 0.161E+03 -.619E+02 -.317E+02 -.396E+01 0.794E+00 0.755E-01 0.127E-02 -.335E-03 0.152E-03
0.872E+02 -.490E+02 -.140E+03 -.889E+02 0.507E+02 0.143E+03 0.169E+01 -.161E+01 -.254E+01 0.414E-04 0.285E-03 -.577E-03
-.480E+02 -.142E+03 0.467E+02 0.483E+02 0.145E+03 -.469E+02 -.330E+00 -.307E+01 0.201E+00 0.109E-03 0.109E-02 0.548E-04
0.425E+01 0.451E+02 -.227E+02 -.396E+01 -.479E+02 0.242E+02 -.276E+00 0.277E+01 -.154E+01 -.720E-04 -.968E-04 0.966E-04
0.441E+02 0.166E+02 0.266E+02 -.467E+02 -.166E+02 -.285E+02 0.252E+01 -.338E-01 0.190E+01 -.914E-04 -.503E-04 0.969E-04
-.299E+02 0.281E+02 0.356E+02 0.312E+02 -.299E+02 -.380E+02 -.129E+01 0.170E+01 0.242E+01 0.754E-04 -.856E-04 -.842E-05
-.442E+02 -.310E+00 -.271E+02 0.464E+02 0.915E+00 0.294E+02 -.210E+01 -.620E+00 -.226E+01 0.675E-04 -.345E-04 0.477E-04
0.488E+02 -.590E+00 -.180E+02 -.520E+02 0.229E+00 0.184E+02 0.318E+01 0.315E+00 -.327E+00 -.694E-04 0.968E-05 -.302E-05
-.932E+01 -.191E+02 -.451E+02 0.107E+02 0.202E+02 0.478E+02 -.141E+01 -.103E+01 -.264E+01 0.940E-05 0.599E-04 0.425E-04
0.237E+02 -.292E+02 0.221E+02 -.263E+02 0.306E+02 -.230E+02 0.265E+01 -.138E+01 0.954E+00 0.466E-04 0.892E-04 0.396E-04
-.306E+02 -.191E+02 0.279E+02 0.329E+02 0.197E+02 -.298E+02 -.227E+01 -.628E+00 0.201E+01 -.199E-04 0.938E-04 -.741E-05
-.207E+02 -.285E+02 -.249E+02 0.215E+02 0.295E+02 0.276E+02 -.778E+00 -.109E+01 -.270E+01 -.430E-04 0.751E-04 0.102E-04
-.595E+02 -.757E+02 0.268E+01 0.664E+02 0.813E+02 -.333E+01 -.653E+01 -.545E+01 0.707E+00 -.562E-03 -.319E-03 0.498E-04
-----------------------------------------------------------------------------------------------
-.267E+02 -.209E+02 -.195E+02 0.995E-13 0.114E-12 0.480E-13 0.267E+02 0.208E+02 0.195E+02 0.600E-03 0.104E-02 0.202E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61637 2.57914 4.91292 -0.005480 -0.004328 -0.010132
5.29001 4.88561 3.68323 0.019169 -0.035836 -0.004492
3.15988 3.58973 6.96127 0.015868 -0.023770 -0.014437
2.65246 6.11360 6.02680 -0.318227 -0.174628 0.040900
3.27864 2.39533 5.84119 -0.013998 -0.006497 0.000508
5.84313 3.46412 4.29390 0.015699 0.048326 -0.038372
2.48007 5.05466 7.28590 -0.006863 0.073624 -0.074085
5.56083 6.50702 3.59428 -0.035451 0.076301 -0.005318
3.40792 1.10014 6.56007 0.004327 0.015841 0.009455
2.08594 2.41183 4.95006 -0.022440 -0.004113 -0.008090
6.43703 2.68035 3.18606 0.034610 -0.058743 -0.039038
6.83493 3.76210 5.36343 0.030180 -0.015240 0.056021
1.01273 4.89756 7.44013 -0.018742 -0.045289 0.019833
3.14569 5.54782 8.52076 0.008377 0.050725 0.013988
4.30423 7.16963 3.14484 0.000006 -0.009950 -0.011753
6.66076 6.80674 2.62802 -0.018950 -0.010258 0.050740
5.92829 7.04484 4.94690 -0.002962 -0.027266 -0.040269
3.40197 6.71496 5.97082 0.314876 0.151098 0.054543
-----------------------------------------------------------------------------------
total drift: 0.001060 -0.008149 0.005831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4005490605 eV
energy without entropy= -90.4208234715 energy(sigma->0) = -90.40730720
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.983 0.004 4.221
2 1.235 2.973 0.005 4.213
3 1.237 2.972 0.005 4.214
4 1.243 2.953 0.010 4.206
5 0.671 0.958 0.309 1.938
6 0.670 0.961 0.311 1.943
7 0.675 0.961 0.299 1.935
8 0.686 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.955
User time (sec): 159.127
System time (sec): 0.828
Elapsed time (sec): 160.137
Maximum memory used (kb): 890476.
Average memory used (kb): N/A
Minor page faults: 157510
Major page faults: 0
Voluntary context switches: 3010