./iterations/neb0_image03_iter266_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 08:55:08
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 0.458 0.267 0.486- 6 1.64 5 1.64
2 0.540 0.494 0.369- 6 1.63 8 1.65
3 0.304 0.357 0.692- 5 1.64 7 1.64
4 0.304 0.624 0.632- 18 0.97 7 1.65
5 0.324 0.241 0.578- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.587 0.349 0.430- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.252 0.507 0.737- 14 1.48 13 1.50 3 1.64 4 1.65
8 0.565 0.656 0.365- 16 1.48 17 1.49 15 1.49 2 1.65
9 0.342 0.112 0.650- 5 1.49
10 0.205 0.238 0.487- 5 1.50
11 0.646 0.269 0.320- 6 1.49
12 0.683 0.371 0.542- 6 1.49
13 0.103 0.502 0.748- 7 1.50
14 0.317 0.541 0.865- 7 1.48
15 0.433 0.721 0.341- 8 1.49
16 0.657 0.690 0.254- 8 1.48
17 0.625 0.704 0.492- 8 1.49
18 0.265 0.629 0.543- 4 0.97
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)
0.457615410 0.266740270 0.486371520
0.540113800 0.493647190 0.369229590
0.303575560 0.357108280 0.691642460
0.303640700 0.624231340 0.631926980
0.324266660 0.240789060 0.577958070
0.587170040 0.349487420 0.429860440
0.252226300 0.506781750 0.736537820
0.565120020 0.656463560 0.365076350
0.341736000 0.111742060 0.649670250
0.205298460 0.238355870 0.487438310
0.645857070 0.268911250 0.319700910
0.682719130 0.371490480 0.541926480
0.102966750 0.501821490 0.747741590
0.317489370 0.541325630 0.865245580
0.433040000 0.720892370 0.341349980
0.657355100 0.689695640 0.253695100
0.625126640 0.704098290 0.492360420
0.264769120 0.628936100 0.543325730
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)
0.45761541 0.26674027 0.48637152
0.54011380 0.49364719 0.36922959
0.30357556 0.35710828 0.69164246
0.30364070 0.62423134 0.63192698
0.32426666 0.24078906 0.57795807
0.58717004 0.34948742 0.42986044
0.25222630 0.50678175 0.73653782
0.56512002 0.65646356 0.36507635
0.34173600 0.11174206 0.64967025
0.20529846 0.23835587 0.48743831
0.64585707 0.26891125 0.31970091
0.68271913 0.37149048 0.54192648
0.10296675 0.50182149 0.74774159
0.31748937 0.54132563 0.86524558
0.43304000 0.72089237 0.34134998
0.65735510 0.68969564 0.25369510
0.62512664 0.70409829 0.49236042
0.26476912 0.62893610 0.54332573
position of ions in cartesian coordinates (Angst):
4.57615410 2.66740270 4.86371520
5.40113800 4.93647190 3.69229590
3.03575560 3.57108280 6.91642460
3.03640700 6.24231340 6.31926980
3.24266660 2.40789060 5.77958070
5.87170040 3.49487420 4.29860440
2.52226300 5.06781750 7.36537820
5.65120020 6.56463560 3.65076350
3.41736000 1.11742060 6.49670250
2.05298460 2.38355870 4.87438310
6.45857070 2.68911250 3.19700910
6.82719130 3.71490480 5.41926480
1.02966750 5.01821490 7.47741590
3.17489370 5.41325630 8.65245580
4.33040000 7.20892370 3.41349980
6.57355100 6.89695640 2.53695100
6.25126640 7.04098290 4.92360420
2.64769120 6.28936100 5.43325730
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1334
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3635116E+03 (-0.1432646E+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 = 843.45144371
-Hartree energ DENC = -2637.45040922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81092967
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00572707
eigenvalues EBANDS = -275.03092612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.51158310 eV
energy without entropy = 363.50585603 energy(sigma->0) = 363.50967408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3621138E+03 (-0.3506826E+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 = 843.45144371
-Hartree energ DENC = -2637.45040922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81092967
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145042
eigenvalues EBANDS = -637.14040227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.39783031 eV
energy without entropy = 1.39637989 energy(sigma->0) = 1.39734683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9740748E+02 (-0.9709762E+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 = 843.45144371
-Hartree energ DENC = -2637.45040922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81092967
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02168955
eigenvalues EBANDS = -734.56811726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.00964556 eV
energy without entropy = -96.03133511 energy(sigma->0) = -96.01687541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4326957E+01 (-0.4316912E+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 = 843.45144371
-Hartree energ DENC = -2637.45040922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81092967
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02585736
eigenvalues EBANDS = -738.89924228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33660277 eV
energy without entropy = -100.36246013 energy(sigma->0) = -100.34522189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8542139E-01 (-0.8539514E-01)
number of electron 49.9999967 magnetization
augmentation part 2.6777390 magnetization
Broyden mixing:
rms(total) = 0.22300E+01 rms(broyden)= 0.22290E+01
rms(prec ) = 0.27426E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2637.45040922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81092967
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02557769
eigenvalues EBANDS = -738.98438400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42202416 eV
energy without entropy = -100.44760185 energy(sigma->0) = -100.43055006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8697000E+01 (-0.3139632E+01)
number of electron 49.9999971 magnetization
augmentation part 2.1138127 magnetization
Broyden mixing:
rms(total) = 0.11739E+01 rms(broyden)= 0.11735E+01
rms(prec ) = 0.13084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2741.18796675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60269601
PAW double counting = 3112.99519073 -3051.42122778
entropy T*S EENTRO = 0.02559672
eigenvalues EBANDS = -631.82590765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72502383 eV
energy without entropy = -91.75062055 energy(sigma->0) = -91.73355607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8436837E+00 (-0.1800716E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0272592 magnetization
Broyden mixing:
rms(total) = 0.48492E+00 rms(broyden)= 0.48485E+00
rms(prec ) = 0.59269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
1.1323 1.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2767.59599530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70809231
PAW double counting = 4747.30049043 -4685.84045315
entropy T*S EENTRO = 0.02516067
eigenvalues EBANDS = -606.56522999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88134013 eV
energy without entropy = -90.90650079 energy(sigma->0) = -90.88972701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3921106E+00 (-0.5578418E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0489360 magnetization
Broyden mixing:
rms(total) = 0.17019E+00 rms(broyden)= 0.17017E+00
rms(prec ) = 0.23247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.1995 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2782.90155393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96710927
PAW double counting = 5466.32599219 -5404.87161247
entropy T*S EENTRO = 0.02448779
eigenvalues EBANDS = -592.12024728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48922951 eV
energy without entropy = -90.51371730 energy(sigma->0) = -90.49739211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9103279E-01 (-0.1362825E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0528024 magnetization
Broyden mixing:
rms(total) = 0.44010E-01 rms(broyden)= 0.43988E-01
rms(prec ) = 0.88242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
2.3628 1.1093 1.1093 1.4650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2799.01610304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00410207
PAW double counting = 5776.84135355 -5715.44120964
entropy T*S EENTRO = 0.02437250
eigenvalues EBANDS = -576.89730708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39819673 eV
energy without entropy = -90.42256923 energy(sigma->0) = -90.40632089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6149270E-02 (-0.4710483E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0421752 magnetization
Broyden mixing:
rms(total) = 0.33387E-01 rms(broyden)= 0.33371E-01
rms(prec ) = 0.57863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
2.1742 2.1742 0.9009 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2807.46485611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36387514
PAW double counting = 5811.36083970 -5749.97475064
entropy T*S EENTRO = 0.02418001
eigenvalues EBANDS = -568.78793046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39204746 eV
energy without entropy = -90.41622747 energy(sigma->0) = -90.40010746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3846616E-02 (-0.6875194E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0450356 magnetization
Broyden mixing:
rms(total) = 0.12590E-01 rms(broyden)= 0.12586E-01
rms(prec ) = 0.34288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
2.6457 2.1241 1.0471 1.0471 1.1532 1.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2808.41746684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31482228
PAW double counting = 5762.22393121 -5700.80537065
entropy T*S EENTRO = 0.02414825
eigenvalues EBANDS = -567.82255323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39589407 eV
energy without entropy = -90.42004232 energy(sigma->0) = -90.40394349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3507389E-02 (-0.5889670E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0476318 magnetization
Broyden mixing:
rms(total) = 0.12011E-01 rms(broyden)= 0.12005E-01
rms(prec ) = 0.23659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
2.7187 2.7187 1.1754 1.1754 0.9821 1.0612 1.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2811.21503088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39934187
PAW double counting = 5761.83118305 -5700.40114265
entropy T*S EENTRO = 0.02402273
eigenvalues EBANDS = -565.12437049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39940146 eV
energy without entropy = -90.42342419 energy(sigma->0) = -90.40740904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.4102310E-02 (-0.1451006E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0470980 magnetization
Broyden mixing:
rms(total) = 0.84074E-02 rms(broyden)= 0.84058E-02
rms(prec ) = 0.14831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6763
3.5467 2.3308 2.3308 0.9382 1.0853 1.0853 1.0467 1.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2812.44462553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39207260
PAW double counting = 5741.28554280 -5679.84810323
entropy T*S EENTRO = 0.02396699
eigenvalues EBANDS = -563.89895231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40350377 eV
energy without entropy = -90.42747076 energy(sigma->0) = -90.41149277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3215092E-02 (-0.1181714E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0455153 magnetization
Broyden mixing:
rms(total) = 0.53801E-02 rms(broyden)= 0.53782E-02
rms(prec ) = 0.86109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7589
4.5111 2.4982 2.4982 1.1594 1.1594 1.1051 0.8882 1.0051 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2813.86989196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43797424
PAW double counting = 5758.02149654 -5696.58587015
entropy T*S EENTRO = 0.02390423
eigenvalues EBANDS = -562.52092667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40671886 eV
energy without entropy = -90.43062309 energy(sigma->0) = -90.41468694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2315262E-02 (-0.4035108E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0453346 magnetization
Broyden mixing:
rms(total) = 0.28897E-02 rms(broyden)= 0.28886E-02
rms(prec ) = 0.48272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8641
5.6251 2.6793 2.4024 1.7097 1.0384 1.0384 1.1083 1.1083 0.9655 0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2814.23351230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43882679
PAW double counting = 5754.86139938 -5693.42691520
entropy T*S EENTRO = 0.02388138
eigenvalues EBANDS = -562.15930909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40903413 eV
energy without entropy = -90.43291551 energy(sigma->0) = -90.41699459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1277751E-02 (-0.3119418E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0465459 magnetization
Broyden mixing:
rms(total) = 0.24977E-02 rms(broyden)= 0.24960E-02
rms(prec ) = 0.36288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
5.8298 2.8259 2.5635 1.5509 1.0438 1.0438 1.3028 1.1622 1.1622 0.9858
0.9063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2814.09639812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42280713
PAW double counting = 5750.35656357 -5688.91935629
entropy T*S EENTRO = 0.02388480
eigenvalues EBANDS = -562.28440788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41031188 eV
energy without entropy = -90.43419668 energy(sigma->0) = -90.41827348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.7003158E-03 (-0.1313885E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0461036 magnetization
Broyden mixing:
rms(total) = 0.10904E-02 rms(broyden)= 0.10893E-02
rms(prec ) = 0.16065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8707
6.3026 2.9740 2.2778 2.2778 1.0520 1.0520 1.3783 1.1334 1.1334 1.1417
0.9489 0.7762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2814.17972619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42539034
PAW double counting = 5753.74261052 -5692.30683191
entropy T*S EENTRO = 0.02388832
eigenvalues EBANDS = -562.20293819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41101219 eV
energy without entropy = -90.43490051 energy(sigma->0) = -90.41897497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2388264E-03 (-0.4454807E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0459644 magnetization
Broyden mixing:
rms(total) = 0.11455E-02 rms(broyden)= 0.11451E-02
rms(prec ) = 0.15351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9433
7.0350 3.7071 2.5743 2.1556 1.4869 1.0520 1.0520 1.0905 1.0905 0.9292
0.9292 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2814.14128883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42258222
PAW double counting = 5753.44442245 -5692.00857948
entropy T*S EENTRO = 0.02386949
eigenvalues EBANDS = -562.23885178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41125102 eV
energy without entropy = -90.43512051 energy(sigma->0) = -90.41920752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1066661E-03 (-0.1362182E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0460245 magnetization
Broyden mixing:
rms(total) = 0.53076E-03 rms(broyden)= 0.53057E-03
rms(prec ) = 0.74441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9203
7.1377 3.8526 2.5123 2.2799 1.4150 1.2383 1.2383 1.0667 1.0667 1.1326
1.1326 1.0402 0.9050 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2814.13881523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42254268
PAW double counting = 5753.60278951 -5692.16674351
entropy T*S EENTRO = 0.02386103
eigenvalues EBANDS = -562.24158708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41135769 eV
energy without entropy = -90.43521872 energy(sigma->0) = -90.41931136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.7022129E-04 (-0.2361963E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0462040 magnetization
Broyden mixing:
rms(total) = 0.62035E-03 rms(broyden)= 0.61954E-03
rms(prec ) = 0.80799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9681
7.3503 4.4269 2.7095 2.5115 1.7676 1.2638 1.2638 1.0744 1.0744 1.1091
1.1091 1.0458 1.0458 0.9289 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2814.11698609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42142163
PAW double counting = 5752.96265735 -5691.52634714
entropy T*S EENTRO = 0.02386090
eigenvalues EBANDS = -562.26262946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41142791 eV
energy without entropy = -90.43528881 energy(sigma->0) = -90.41938154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3785371E-04 (-0.8396109E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0461085 magnetization
Broyden mixing:
rms(total) = 0.19484E-03 rms(broyden)= 0.19455E-03
rms(prec ) = 0.24596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9396
7.5670 4.6101 2.7454 2.4315 1.9192 1.1783 1.1783 1.0588 1.0588 1.2408
1.0938 1.0938 1.0486 1.0486 0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2814.12535710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42212469
PAW double counting = 5753.60383459 -5692.16785692
entropy T*S EENTRO = 0.02386645
eigenvalues EBANDS = -562.25467238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41146576 eV
energy without entropy = -90.43533221 energy(sigma->0) = -90.41942124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8554337E-05 (-0.3486405E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0461085 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.45144371
-Hartree energ DENC = -2814.12489389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42214755
PAW double counting = 5753.49128381 -5692.05527770
entropy T*S EENTRO = 0.02386674
eigenvalues EBANDS = -562.25519573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41147431 eV
energy without entropy = -90.43534106 energy(sigma->0) = -90.41942990
--------------------------------------------------------------------------------------------------------
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 -79.6875 2 -79.6505 3 -79.6210 4 -79.6627 5 -93.1181
6 -93.0710 7 -92.9629 8 -92.7125 9 -39.6363 10 -39.6657
11 -39.5930 12 -39.6261 13 -39.5246 14 -39.5688 15 -39.7623
16 -39.6768 17 -39.6723 18 -44.0224
E-fermi : -5.7736 XC(G=0): -2.6698 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2135 2.00000
2 -24.0040 2.00000
3 -23.6487 2.00000
4 -23.3232 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
13.682 -16.765 -0.028 -0.017 0.002 0.035 0.022 -0.002
-16.765 20.571 0.036 0.022 -0.003 -0.045 -0.028 0.003
-0.028 0.036 -10.245 0.024 -0.048 12.655 -0.033 0.064
-0.017 0.022 0.024 -10.257 0.067 -0.033 12.670 -0.089
0.002 -0.003 -0.048 0.067 -10.337 0.064 -0.089 12.777
0.035 -0.045 12.655 -0.033 0.064 -15.550 0.044 -0.086
0.022 -0.028 -0.033 12.670 -0.089 0.044 -15.571 0.120
-0.002 0.003 0.064 -0.089 12.777 -0.086 0.120 -15.715
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.097 0.058 -0.007 0.039 0.024 -0.003
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-0.003 -0.001 0.066 -0.092 0.404 0.019 -0.026 0.075
------------------------ 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 -69.78912 877.10545 36.13301 47.69950 -107.81245 -597.44538
Hartree 702.40035 1338.15365 773.56607 17.56950 -56.68396 -443.96701
E(xc) -204.39825 -203.66337 -204.20036 0.09502 -0.12761 -0.22467
Local -1222.53968 -2776.76858 -1383.90264 -61.78175 158.15077 1036.61541
n-local 16.14256 15.93157 17.08769 0.05385 -0.29738 0.25093
augment 7.95861 7.07304 6.81800 -0.14909 0.30346 -0.07617
Kinetic 759.37804 732.32627 744.06115 -3.68751 6.28255 4.98303
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3144380 -2.3089124 -2.9040216 -0.2004815 -0.1846308 0.1361362
in kB -5.3103174 -3.6992872 -4.6527576 -0.3212070 -0.2958112 0.2181143
external PRESSURE = -4.5541207 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.152E+03 0.571E+02 0.325E+02 -.164E+03 -.641E+02 -.884E+00 0.115E+02 0.705E+01 -.673E-04 -.566E-03 -.247E-03
-.216E+02 -.432E+02 0.126E+03 0.728E+01 0.399E+02 -.137E+03 0.143E+02 0.343E+01 0.115E+02 -.298E-03 -.383E-05 -.101E-03
0.446E+02 0.774E+02 -.145E+03 -.385E+02 -.836E+02 0.159E+03 -.605E+01 0.613E+01 -.140E+02 -.333E-03 -.263E-03 0.275E-03
0.540E+01 -.182E+03 -.219E+02 0.213E+02 0.204E+03 0.390E+02 -.267E+02 -.212E+02 -.171E+02 -.141E-03 0.485E-03 -.177E-03
0.939E+02 0.144E+03 0.437E+01 -.963E+02 -.147E+03 -.441E+01 0.237E+01 0.274E+01 0.941E-01 -.342E-03 0.976E-04 0.429E-03
-.156E+03 0.679E+02 0.272E+02 0.159E+03 -.686E+02 -.272E+02 -.379E+01 0.533E+00 0.162E-01 -.110E-03 0.504E-03 -.350E-03
0.953E+02 -.445E+02 -.137E+03 -.969E+02 0.459E+02 0.139E+03 0.159E+01 -.146E+01 -.215E+01 -.104E-03 -.599E-03 0.494E-04
-.461E+02 -.143E+03 0.419E+02 0.471E+02 0.146E+03 -.419E+02 -.103E+01 -.325E+01 -.256E-01 -.245E-03 -.535E-03 -.305E-04
0.287E+01 0.452E+02 -.220E+02 -.250E+01 -.480E+02 0.235E+02 -.381E+00 0.277E+01 -.155E+01 -.897E-04 -.122E-03 0.277E-04
0.433E+02 0.166E+02 0.271E+02 -.457E+02 -.166E+02 -.290E+02 0.248E+01 0.669E-01 0.188E+01 -.110E-03 -.450E-04 -.298E-05
-.295E+02 0.288E+02 0.350E+02 0.308E+02 -.306E+02 -.374E+02 -.125E+01 0.173E+01 0.238E+01 0.755E-04 -.110E-03 -.460E-04
-.433E+02 0.213E+01 -.286E+02 0.453E+02 -.167E+01 0.310E+02 -.201E+01 -.457E+00 -.238E+01 0.961E-04 -.107E-04 0.211E-04
0.483E+02 -.405E+01 -.159E+02 -.513E+02 0.399E+01 0.161E+02 0.308E+01 0.112E+00 -.259E+00 -.738E-04 -.271E-04 0.188E-04
-.887E+01 -.140E+02 -.469E+02 0.103E+02 0.148E+02 0.496E+02 -.143E+01 -.758E+00 -.279E+01 -.193E-04 0.258E-04 0.752E-04
0.248E+02 -.300E+02 0.180E+02 -.276E+02 0.314E+02 -.185E+02 0.274E+01 -.136E+01 0.515E+00 -.975E-04 0.991E-04 0.842E-05
-.270E+02 -.200E+02 0.311E+02 0.290E+02 0.207E+02 -.336E+02 -.196E+01 -.708E+00 0.236E+01 0.462E-04 0.730E-04 -.735E-04
-.251E+02 -.268E+02 -.243E+02 0.263E+02 0.278E+02 0.271E+02 -.126E+01 -.101E+01 -.270E+01 -.139E-04 0.718E-04 0.344E-04
0.473E+02 -.256E+02 0.830E+02 -.505E+02 0.263E+02 -.908E+02 0.319E+01 -.620E+00 0.769E+01 -.123E-03 0.677E-04 -.243E-03
-----------------------------------------------------------------------------------------------
0.170E+02 0.187E+01 0.951E+01 0.853E-13 -.426E-13 0.284E-13 -.170E+02 -.186E+01 -.951E+01 -.195E-02 -.858E-03 -.331E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57615 2.66740 4.86372 -0.084692 -0.013671 0.019417
5.40114 4.93647 3.69230 -0.031218 0.058546 -0.057990
3.03576 3.57108 6.91642 0.036149 -0.048377 -0.060020
3.03641 6.24231 6.31927 -0.000321 0.007595 0.041311
3.24267 2.40789 5.77958 0.001182 0.007236 0.054466
5.87170 3.49487 4.29860 -0.023415 -0.177965 0.051226
2.52226 5.06782 7.36538 -0.024218 -0.006750 0.072778
5.65120 6.56464 3.65076 -0.054501 -0.031926 0.019845
3.41736 1.11742 6.49670 -0.003974 -0.002507 -0.030886
2.05298 2.38356 4.87438 0.059248 0.002200 0.013072
6.45857 2.68911 3.19701 0.025816 -0.008534 0.021763
6.82719 3.71490 5.41926 0.053905 0.003100 0.012154
1.02967 5.01821 7.47742 0.102408 0.053163 -0.065247
3.17489 5.41326 8.65246 -0.025891 -0.017961 -0.010150
4.33040 7.20892 3.41350 -0.037857 0.066657 0.015365
6.57355 6.89696 2.53695 0.066575 0.039470 -0.141452
6.25127 7.04098 4.92360 0.007612 0.042300 0.109114
2.64769 6.28936 5.43326 -0.066808 0.027426 -0.064765
-----------------------------------------------------------------------------------
total drift: 0.002018 0.008070 -0.002292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4114743149 eV
energy without entropy= -90.4353410576 energy(sigma->0) = -90.41942990
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.004 4.220
2 1.234 2.978 0.005 4.217
3 1.235 2.977 0.005 4.217
4 1.245 2.945 0.011 4.201
5 0.669 0.955 0.310 1.934
6 0.670 0.962 0.314 1.945
7 0.674 0.958 0.299 1.932
8 0.688 0.983 0.205 1.877
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 156.303
User time (sec): 155.419
System time (sec): 0.884
Elapsed time (sec): 156.560
Maximum memory used (kb): 889708.
Average memory used (kb): N/A
Minor page faults: 170565
Major page faults: 0
Voluntary context switches: 3695