./iterations/neb0_image08_iter213_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 06:26:04
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- 6 1.64 5 1.64
2 0.592 0.457 0.416- 8 1.64 6 1.65
3 0.313 0.349 0.677- 5 1.65 7 1.65
4 0.375 0.569 0.536- 7 1.64 8 1.65
5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.49 12 1.49 1 1.64 2 1.65
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- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.331 0.097 0.661- 5 1.49
10 0.219 0.218 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.49
12 0.710 0.287 0.564- 6 1.49
13 0.157 0.552 0.660- 7 1.49
14 0.365 0.568 0.792- 7 1.49
15 0.312 0.905 0.473- 18 0.75
16 0.471 0.656 0.319- 8 1.49
17 0.602 0.686 0.528- 8 1.49
18 0.271 0.844 0.460- 15 0.75
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)
0.471790520 0.225954270 0.493059390
0.592280250 0.457188230 0.415907340
0.313328040 0.348559700 0.677240100
0.375299510 0.569321710 0.535732750
0.330251750 0.219024610 0.576585220
0.613186630 0.297649980 0.450929610
0.300305640 0.512908540 0.670462490
0.512365200 0.596846930 0.448906980
0.331354250 0.096513720 0.660625010
0.218737130 0.218051000 0.477593570
0.663523800 0.230706650 0.327946250
0.709559720 0.286899590 0.564362440
0.157226430 0.552444590 0.659942850
0.365436890 0.568426170 0.792421240
0.311742300 0.905356920 0.472944930
0.471206660 0.655897240 0.318592920
0.601819800 0.686478200 0.528232050
0.270671740 0.844289800 0.459572590
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)
0.47179052 0.22595427 0.49305939
0.59228025 0.45718823 0.41590734
0.31332804 0.34855970 0.67724010
0.37529951 0.56932171 0.53573275
0.33025175 0.21902461 0.57658522
0.61318663 0.29764998 0.45092961
0.30030564 0.51290854 0.67046249
0.51236520 0.59684693 0.44890698
0.33135425 0.09651372 0.66062501
0.21873713 0.21805100 0.47759357
0.66352380 0.23070665 0.32794625
0.70955972 0.28689959 0.56436244
0.15722643 0.55244459 0.65994285
0.36543689 0.56842617 0.79242124
0.31174230 0.90535692 0.47294493
0.47120666 0.65589724 0.31859292
0.60181980 0.68647820 0.52823205
0.27067174 0.84428980 0.45957259
position of ions in cartesian coordinates (Angst):
4.71790520 2.25954270 4.93059390
5.92280250 4.57188230 4.15907340
3.13328040 3.48559700 6.77240100
3.75299510 5.69321710 5.35732750
3.30251750 2.19024610 5.76585220
6.13186630 2.97649980 4.50929610
3.00305640 5.12908540 6.70462490
5.12365200 5.96846930 4.48906980
3.31354250 0.96513720 6.60625010
2.18737130 2.18051000 4.77593570
6.63523800 2.30706650 3.27946250
7.09559720 2.86899590 5.64362440
1.57226430 5.52444590 6.59942850
3.65436890 5.68426170 7.92421240
3.11742300 9.05356920 4.72944930
4.71206660 6.55897240 3.18592920
6.01819800 6.86478200 5.28232050
2.70671740 8.44289800 4.59572590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4058 (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) : 0.3733132E+03 (-0.1427772E+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 = 1065.22445080
-Hartree energ DENC = -2857.34771607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01796368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00737203
eigenvalues EBANDS = -267.31368793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.31320051 eV
energy without entropy = 373.30582848 energy(sigma->0) = 373.31074317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3698101E+03 (-0.3573811E+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 = 1065.22445080
-Hartree energ DENC = -2857.34771607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01796368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00262464
eigenvalues EBANDS = -637.11903152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.50310952 eV
energy without entropy = 3.50048489 energy(sigma->0) = 3.50223465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001392E+03 (-0.9982593E+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 = 1065.22445080
-Hartree energ DENC = -2857.34771607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01796368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01466651
eigenvalues EBANDS = -737.27023686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63605395 eV
energy without entropy = -96.65072046 energy(sigma->0) = -96.64094279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4593384E+01 (-0.4580162E+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 = 1065.22445080
-Hartree energ DENC = -2857.34771607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01796368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01714798
eigenvalues EBANDS = -741.86610212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22943773 eV
energy without entropy = -101.24658571 energy(sigma->0) = -101.23515372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9032751E-01 (-0.9027261E-01)
number of electron 49.9999910 magnetization
augmentation part 2.7023041 magnetization
Broyden mixing:
rms(total) = 0.22651E+01 rms(broyden)= 0.22642E+01
rms(prec ) = 0.27691E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -2857.34771607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01796368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01684235
eigenvalues EBANDS = -741.95612400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31976524 eV
energy without entropy = -101.33660759 energy(sigma->0) = -101.32537936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8672269E+01 (-0.3105431E+01)
number of electron 49.9999926 magnetization
augmentation part 2.1327255 magnetization
Broyden mixing:
rms(total) = 0.11847E+01 rms(broyden)= 0.11843E+01
rms(prec ) = 0.13169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
1.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -2959.29149236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.85801016
PAW double counting = 3147.88120034 -3086.27038728
entropy T*S EENTRO = 0.01908657
eigenvalues EBANDS = -636.70351581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64749637 eV
energy without entropy = -92.66658294 energy(sigma->0) = -92.65385856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8584202E+00 (-0.1737129E+00)
number of electron 49.9999928 magnetization
augmentation part 2.0470922 magnetization
Broyden mixing:
rms(total) = 0.47871E+00 rms(broyden)= 0.47865E+00
rms(prec ) = 0.58214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1170 1.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -2985.53262518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03027906
PAW double counting = 4845.32062720 -4783.83219321
entropy T*S EENTRO = 0.01637322
eigenvalues EBANDS = -611.65113926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78907618 eV
energy without entropy = -91.80544940 energy(sigma->0) = -91.79453392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3740687E+00 (-0.5398228E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0656187 magnetization
Broyden mixing:
rms(total) = 0.16188E+00 rms(broyden)= 0.16187E+00
rms(prec ) = 0.22037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1945 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3001.03516208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33152391
PAW double counting = 5607.47180623 -5545.99431009
entropy T*S EENTRO = 0.01442889
eigenvalues EBANDS = -597.06289628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41500744 eV
energy without entropy = -91.42943633 energy(sigma->0) = -91.41981707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8021453E-01 (-0.1320353E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0680651 magnetization
Broyden mixing:
rms(total) = 0.41870E-01 rms(broyden)= 0.41849E-01
rms(prec ) = 0.84039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
2.4470 1.0983 1.0983 1.7022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3016.65374006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33231624
PAW double counting = 5904.49509539 -5843.06967394
entropy T*S EENTRO = 0.01427372
eigenvalues EBANDS = -582.31266626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33479291 eV
energy without entropy = -91.34906663 energy(sigma->0) = -91.33955081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7796598E-02 (-0.4562978E-02)
number of electron 49.9999928 magnetization
augmentation part 2.0572460 magnetization
Broyden mixing:
rms(total) = 0.30351E-01 rms(broyden)= 0.30339E-01
rms(prec ) = 0.52427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
2.5051 2.5051 0.9560 1.1694 1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3026.58377083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72544225
PAW double counting = 5916.79340892 -5855.38357478
entropy T*S EENTRO = 0.01462680
eigenvalues EBANDS = -572.75273066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32699631 eV
energy without entropy = -91.34162311 energy(sigma->0) = -91.33187191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4931617E-02 (-0.1448611E-02)
number of electron 49.9999928 magnetization
augmentation part 2.0651542 magnetization
Broyden mixing:
rms(total) = 0.15240E-01 rms(broyden)= 0.15231E-01
rms(prec ) = 0.29692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6707
2.8231 1.9738 1.9738 0.9450 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3027.57203109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61943345
PAW double counting = 5833.29930600 -5771.84042999
entropy T*S EENTRO = 0.01460026
eigenvalues EBANDS = -571.71240855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33192792 eV
energy without entropy = -91.34652818 energy(sigma->0) = -91.33679468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2796361E-02 (-0.2779559E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0652685 magnetization
Broyden mixing:
rms(total) = 0.11224E-01 rms(broyden)= 0.11224E-01
rms(prec ) = 0.19183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7967
3.6578 2.5011 2.1274 1.1625 1.1625 0.9447 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3030.49405015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72313871
PAW double counting = 5854.94270867 -5793.48303144
entropy T*S EENTRO = 0.01459073
eigenvalues EBANDS = -568.89768280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33472429 eV
energy without entropy = -91.34931501 energy(sigma->0) = -91.33958786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3586778E-02 (-0.2349470E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0616998 magnetization
Broyden mixing:
rms(total) = 0.49766E-02 rms(broyden)= 0.49708E-02
rms(prec ) = 0.90593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8264
4.1348 2.4402 2.2838 1.4025 0.9584 1.0814 1.1551 1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3032.33692607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75280133
PAW double counting = 5859.77086360 -5798.31485602
entropy T*S EENTRO = 0.01465052
eigenvalues EBANDS = -567.08444643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33831106 eV
energy without entropy = -91.35296159 energy(sigma->0) = -91.34319457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3217695E-02 (-0.7926277E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0631213 magnetization
Broyden mixing:
rms(total) = 0.29169E-02 rms(broyden)= 0.29145E-02
rms(prec ) = 0.51235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
5.6153 2.7011 2.3399 1.6877 0.9235 1.0384 1.0384 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3032.58459653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74009262
PAW double counting = 5858.83186028 -5797.37307424
entropy T*S EENTRO = 0.01468791
eigenvalues EBANDS = -566.83010079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34152876 eV
energy without entropy = -91.35621667 energy(sigma->0) = -91.34642473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1248398E-02 (-0.1851092E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0624097 magnetization
Broyden mixing:
rms(total) = 0.25283E-02 rms(broyden)= 0.25277E-02
rms(prec ) = 0.38764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8894
5.8452 2.7218 2.1809 1.9119 1.1336 1.1336 0.9453 0.9453 1.0381 1.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3032.85208663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74761648
PAW double counting = 5862.14221739 -5800.68641145
entropy T*S EENTRO = 0.01468949
eigenvalues EBANDS = -566.56840443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34277716 eV
energy without entropy = -91.35746665 energy(sigma->0) = -91.34767365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9408748E-03 (-0.1649293E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0628082 magnetization
Broyden mixing:
rms(total) = 0.11277E-02 rms(broyden)= 0.11257E-02
rms(prec ) = 0.21063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9986
6.7750 3.1788 2.5400 2.0126 1.1671 1.1671 1.2221 0.9338 0.9338 1.0273
1.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3032.75984421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73877494
PAW double counting = 5857.75815359 -5796.30036931
entropy T*S EENTRO = 0.01466069
eigenvalues EBANDS = -566.65469571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34371803 eV
energy without entropy = -91.35837872 energy(sigma->0) = -91.34860493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.6184359E-03 (-0.5641026E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0628374 magnetization
Broyden mixing:
rms(total) = 0.13402E-02 rms(broyden)= 0.13401E-02
rms(prec ) = 0.17734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9895
7.0136 3.4225 2.5627 2.0618 1.7536 1.0085 1.0085 1.1459 1.1459 0.9407
0.9407 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3032.76846483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73827173
PAW double counting = 5858.11991570 -5796.66235532
entropy T*S EENTRO = 0.01466340
eigenvalues EBANDS = -566.64596914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34433647 eV
energy without entropy = -91.35899986 energy(sigma->0) = -91.34922427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1999592E-03 (-0.2560251E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0628245 magnetization
Broyden mixing:
rms(total) = 0.65564E-03 rms(broyden)= 0.65526E-03
rms(prec ) = 0.86685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1089
7.4534 4.3163 2.6151 2.6151 1.8083 1.0626 1.0626 1.1653 1.1653 1.2883
0.9615 0.9513 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3032.74240474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73724150
PAW double counting = 5857.35937811 -5795.90159416
entropy T*S EENTRO = 0.01467513
eigenvalues EBANDS = -566.67143426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34453643 eV
energy without entropy = -91.35921155 energy(sigma->0) = -91.34942814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.1261975E-03 (-0.2227966E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0626805 magnetization
Broyden mixing:
rms(total) = 0.46591E-03 rms(broyden)= 0.46554E-03
rms(prec ) = 0.59004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0618
7.6913 4.4607 2.6625 2.4689 1.7736 1.6137 1.0649 1.0649 1.1603 1.1603
0.9774 0.9774 0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3032.73447048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73722891
PAW double counting = 5857.57303434 -5796.11550329
entropy T*S EENTRO = 0.01467903
eigenvalues EBANDS = -566.67923312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34466262 eV
energy without entropy = -91.35934165 energy(sigma->0) = -91.34955563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1360341E-04 (-0.2255559E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0626530 magnetization
Broyden mixing:
rms(total) = 0.30463E-03 rms(broyden)= 0.30460E-03
rms(prec ) = 0.39282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0368
7.7355 4.6273 2.6048 2.6048 1.9029 1.1403 1.1403 1.1835 1.1835 1.2948
1.1628 1.1628 0.9282 0.9400 0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3032.74396999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73778767
PAW double counting = 5857.97091956 -5796.51345985
entropy T*S EENTRO = 0.01467536
eigenvalues EBANDS = -566.67023098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34467623 eV
energy without entropy = -91.35935159 energy(sigma->0) = -91.34956801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1565888E-04 (-0.4606786E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0626341 magnetization
Broyden mixing:
rms(total) = 0.19675E-03 rms(broyden)= 0.19643E-03
rms(prec ) = 0.25528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0629
7.9343 4.8955 2.9167 2.6157 1.8653 1.7645 1.1427 1.1427 1.3214 1.3214
1.1973 1.1973 0.9179 0.9179 0.9279 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3032.74463780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73787287
PAW double counting = 5857.79877813 -5796.34133901
entropy T*S EENTRO = 0.01467065
eigenvalues EBANDS = -566.66963872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34469189 eV
energy without entropy = -91.35936253 energy(sigma->0) = -91.34958210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.4687901E-05 (-0.1073216E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0626341 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.22445080
-Hartree energ DENC = -3032.74425250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73782210
PAW double counting = 5857.70126187 -5796.24380345
entropy T*S EENTRO = 0.01467257
eigenvalues EBANDS = -566.66999915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34469657 eV
energy without entropy = -91.35936915 energy(sigma->0) = -91.34958743
--------------------------------------------------------------------------------------------------------
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 -79.7253 2 -79.6951 3 -79.7043 4 -79.7495 5 -93.1724
6 -93.1587 7 -93.1820 8 -93.1659 9 -39.7170 10 -39.6579
11 -39.6623 12 -39.6307 13 -39.7108 14 -39.7173 15 -40.4715
16 -39.6515 17 -39.6639 18 -40.4700
E-fermi : -5.6998 XC(G=0): -2.6057 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3101 2.00000
2 -23.7909 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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 -16.772 -0.031 -0.020 -0.001 0.040 0.025 0.001
-16.772 20.581 0.040 0.025 0.001 -0.051 -0.032 -0.001
-0.031 0.040 -10.248 0.011 -0.038 12.659 -0.015 0.050
-0.020 0.025 0.011 -10.254 0.061 -0.015 12.668 -0.081
-0.001 0.001 -0.038 0.061 -10.363 0.050 -0.081 12.812
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0.025 -0.032 -0.015 12.668 -0.081 0.020 -15.568 0.109
0.001 -0.001 0.050 -0.081 12.812 -0.068 0.109 -15.763
total augmentation occupancy for first ion, spin component: 1
3.018 0.578 0.110 0.068 0.002 0.044 0.027 0.001
0.578 0.139 0.102 0.065 0.002 0.020 0.013 0.000
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0.001 0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 248.72324 1168.80543 -352.30627 -23.06585 -44.02376 -721.25533
Hartree 917.93353 1631.76317 483.04282 -25.31501 -33.45201 -468.74468
E(xc) -204.38183 -203.89971 -204.79149 0.10343 -0.00520 -0.60627
Local -1742.11383 -3358.85112 -722.49531 52.22642 77.23216 1166.70266
n-local 14.33723 13.84603 15.33565 -0.73181 0.20265 0.90258
augment 7.56987 7.03701 8.01184 -0.00833 -0.00043 0.76956
Kinetic 746.94538 730.65184 762.10386 -3.18204 -0.10874 22.11748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4533559 -3.1142945 -3.5658487 0.0268040 -0.1553317 -0.1139946
in kB -5.5328885 -4.9896520 -5.7131219 0.0429448 -0.2488689 -0.1826396
external PRESSURE = -5.4118875 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
-----------------------------------------------------------------------------------------------
-.292E+02 0.175E+03 0.633E+02 0.289E+02 -.188E+03 -.715E+02 0.194E+00 0.129E+02 0.823E+01 0.663E-04 -.991E-04 0.533E-04
-.162E+03 -.525E+02 0.132E+03 0.173E+03 0.560E+02 -.145E+03 -.115E+02 -.361E+01 0.137E+02 0.221E-03 0.157E-03 -.361E-03
0.956E+02 0.623E+02 -.192E+03 -.961E+02 -.690E+02 0.213E+03 0.507E+00 0.677E+01 -.207E+02 -.153E-03 -.536E-04 0.299E-03
0.915E+02 -.146E+03 0.300E+02 -.104E+03 0.152E+03 -.398E+02 0.123E+02 -.594E+01 0.970E+01 -.141E-03 0.225E-03 -.383E-04
0.112E+03 0.141E+03 -.873E+01 -.114E+03 -.143E+03 0.844E+01 0.270E+01 0.243E+01 0.263E+00 -.447E-03 0.873E-05 0.401E-03
-.162E+03 0.889E+02 0.369E+02 0.165E+03 -.905E+02 -.368E+02 -.315E+01 0.166E+01 -.643E-01 0.363E-03 0.786E-03 -.286E-03
0.101E+03 -.977E+02 -.133E+03 -.102E+03 0.996E+02 0.135E+03 0.138E+01 -.202E+01 -.201E+01 0.164E-03 0.829E-04 -.157E-03
-.638E+02 -.158E+03 0.670E+02 0.649E+02 0.161E+03 -.680E+02 -.108E+01 -.297E+01 0.968E+00 -.200E-04 -.472E-03 -.120E-05
0.918E+01 0.418E+02 -.287E+02 -.916E+01 -.444E+02 0.305E+02 -.250E-01 0.264E+01 -.182E+01 -.261E-04 -.447E-04 0.432E-04
0.440E+02 0.151E+02 0.291E+02 -.463E+02 -.152E+02 -.312E+02 0.236E+01 0.261E-01 0.210E+01 -.376E-04 -.295E-05 0.163E-04
-.279E+02 0.262E+02 0.401E+02 0.290E+02 -.276E+02 -.426E+02 -.108E+01 0.143E+01 0.265E+01 0.203E-04 0.124E-04 -.532E-04
-.434E+02 0.125E+02 -.294E+02 0.454E+02 -.128E+02 0.318E+02 -.203E+01 0.222E+00 -.238E+01 0.336E-04 0.403E-04 0.219E-04
0.494E+02 -.194E+02 -.980E+01 -.524E+02 0.202E+02 0.959E+01 0.306E+01 -.853E+00 0.235E+00 0.747E-05 0.353E-05 0.319E-04
-.868E+01 -.242E+02 -.482E+02 0.100E+02 0.253E+02 0.508E+02 -.139E+01 -.118E+01 -.260E+01 0.104E-04 0.243E-04 0.295E-04
-.168E+01 -.156E+02 0.272E+01 0.453E+01 0.198E+02 -.180E+01 -.279E+01 -.414E+01 -.907E+00 0.252E-04 -.210E-04 0.196E-04
0.543E+01 -.287E+02 0.459E+02 -.628E+01 0.299E+02 -.486E+02 0.888E+00 -.125E+01 0.280E+01 0.171E-04 -.113E-05 -.242E-04
-.342E+02 -.373E+02 -.169E+02 0.360E+02 0.392E+02 0.185E+02 -.187E+01 -.188E+01 -.167E+01 -.299E-04 -.412E-05 -.290E-05
0.238E+02 0.742E+01 0.108E+02 -.267E+02 -.117E+02 -.117E+02 0.280E+01 0.416E+01 0.911E+00 0.509E-04 0.501E-05 0.245E-04
-----------------------------------------------------------------------------------------------
-.126E+01 -.838E+01 -.940E+01 -.782E-13 -.657E-13 -.195E-13 0.126E+01 0.838E+01 0.941E+01 0.124E-03 0.646E-03 0.164E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71791 2.25954 4.93059 -0.081724 -0.002172 0.050916
5.92280 4.57188 4.15907 -0.057413 -0.100289 0.088875
3.13328 3.48560 6.77240 0.001199 0.044468 -0.029999
3.75300 5.69322 5.35733 0.066774 0.019627 -0.067092
3.30252 2.19025 5.76585 0.061326 0.052121 -0.033219
6.13187 2.97650 4.50930 0.042828 0.073066 -0.041119
3.00306 5.12909 6.70462 0.018810 -0.054457 -0.009611
5.12365 5.96847 4.48907 -0.027483 0.041083 -0.020534
3.31354 0.96514 6.60625 -0.003936 0.028517 0.008207
2.18737 2.18051 4.77594 0.027525 -0.016860 0.021633
6.63524 2.30707 3.27946 -0.015972 0.017661 0.058311
7.09560 2.86900 5.64362 -0.028057 -0.023837 -0.031557
1.57226 5.52445 6.59943 0.019542 -0.036293 0.031701
3.65437 5.68426 7.92421 -0.029223 -0.029661 -0.021155
3.11742 9.05357 4.72945 0.056965 0.089462 0.013965
4.71207 6.55897 3.18593 0.037768 0.029356 0.086168
6.01820 6.86478 5.28232 -0.027697 -0.042893 -0.078811
2.70672 8.44290 4.59573 -0.061232 -0.088900 -0.026678
-----------------------------------------------------------------------------------
total drift: -0.000606 0.008335 0.011233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3446965738 eV
energy without entropy= -91.3593691458 energy(sigma->0) = -91.34958743
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.979 0.004 4.217
2 1.235 2.974 0.005 4.214
3 1.238 2.966 0.005 4.209
4 1.235 2.977 0.005 4.216
5 0.672 0.952 0.303 1.927
6 0.670 0.952 0.306 1.928
7 0.673 0.954 0.303 1.930
8 0.672 0.951 0.305 1.928
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.71 1.24 26.11
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.822
User time (sec): 157.038
System time (sec): 0.784
Elapsed time (sec): 157.959
Maximum memory used (kb): 885164.
Average memory used (kb): N/A
Minor page faults: 178544
Major page faults: 0
Voluntary context switches: 2519