./iterations/neb0_image08_iter238_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 07:36:24
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 0.225 0.494- 5 1.64 6 1.64
2 0.592 0.456 0.420- 6 1.64 8 1.64
3 0.314 0.350 0.675- 7 1.65 5 1.65
4 0.373 0.571 0.532- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.297 0.452- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.514 0.668- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.511 0.596 0.448- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.332 0.098 0.662- 5 1.48
10 0.220 0.214 0.478- 5 1.49
11 0.663 0.230 0.329- 6 1.48
12 0.710 0.283 0.564- 6 1.49
13 0.157 0.553 0.659- 7 1.48
14 0.366 0.568 0.790- 7 1.49
15 0.311 0.911 0.475- 18 0.75
16 0.472 0.654 0.317- 8 1.48
17 0.599 0.687 0.527- 8 1.49
18 0.271 0.848 0.466- 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)
0.472342720 0.224884040 0.493503530
0.592092630 0.456036030 0.419697970
0.313651870 0.349665360 0.675253250
0.373271690 0.570839890 0.532234070
0.331266440 0.218715050 0.576778540
0.613747960 0.296701290 0.451836090
0.300371500 0.513511890 0.667944490
0.511383600 0.596211360 0.447554830
0.332116010 0.097624970 0.662432730
0.219844310 0.214436070 0.478163440
0.663072520 0.230386830 0.328762370
0.710271140 0.282989320 0.564284880
0.157463980 0.552791560 0.658933510
0.366045460 0.568490190 0.789513740
0.311079240 0.910745600 0.474516940
0.472032950 0.653547450 0.316658680
0.598833200 0.686714780 0.526508280
0.271199030 0.848226200 0.466480390
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)
0.47234272 0.22488404 0.49350353
0.59209263 0.45603603 0.41969797
0.31365187 0.34966536 0.67525325
0.37327169 0.57083989 0.53223407
0.33126644 0.21871505 0.57677854
0.61374796 0.29670129 0.45183609
0.30037150 0.51351189 0.66794449
0.51138360 0.59621136 0.44755483
0.33211601 0.09762497 0.66243273
0.21984431 0.21443607 0.47816344
0.66307252 0.23038683 0.32876237
0.71027114 0.28298932 0.56428488
0.15746398 0.55279156 0.65893351
0.36604546 0.56849019 0.78951374
0.31107924 0.91074560 0.47451694
0.47203295 0.65354745 0.31665868
0.59883320 0.68671478 0.52650828
0.27119903 0.84822620 0.46648039
position of ions in cartesian coordinates (Angst):
4.72342720 2.24884040 4.93503530
5.92092630 4.56036030 4.19697970
3.13651870 3.49665360 6.75253250
3.73271690 5.70839890 5.32234070
3.31266440 2.18715050 5.76778540
6.13747960 2.96701290 4.51836090
3.00371500 5.13511890 6.67944490
5.11383600 5.96211360 4.47554830
3.32116010 0.97624970 6.62432730
2.19844310 2.14436070 4.78163440
6.63072520 2.30386830 3.28762370
7.10271140 2.82989320 5.64284880
1.57463980 5.52791560 6.58933510
3.66045460 5.68490190 7.89513740
3.11079240 9.10745600 4.74516940
4.72032950 6.53547450 3.16658680
5.98833200 6.86714780 5.26508280
2.71199030 8.48226200 4.66480390
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4061 (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) : 0.3743776E+03 (-0.1428584E+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 = 1074.58442887
-Hartree energ DENC = -2865.05796924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10223051
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00597509
eigenvalues EBANDS = -267.98192732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.37755589 eV
energy without entropy = 374.37158080 energy(sigma->0) = 374.37556419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706853E+03 (-0.3582241E+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 = 1074.58442887
-Hartree energ DENC = -2865.05796924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10223051
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00227226
eigenvalues EBANDS = -638.66356931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69221107 eV
energy without entropy = 3.68993881 energy(sigma->0) = 3.69145365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1004890E+03 (-0.1001716E+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 = 1074.58442887
-Hartree energ DENC = -2865.05796924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10223051
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01482543
eigenvalues EBANDS = -739.16512230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79678875 eV
energy without entropy = -96.81161417 energy(sigma->0) = -96.80173056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4498567E+01 (-0.4486038E+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 = 1074.58442887
-Hartree energ DENC = -2865.05796924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10223051
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01757808
eigenvalues EBANDS = -743.66644156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29535535 eV
energy without entropy = -101.31293343 energy(sigma->0) = -101.30121471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8689620E-01 (-0.8684650E-01)
number of electron 49.9999950 magnetization
augmentation part 2.7046311 magnetization
Broyden mixing:
rms(total) = 0.22783E+01 rms(broyden)= 0.22774E+01
rms(prec ) = 0.27815E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -2865.05796924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10223051
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723647
eigenvalues EBANDS = -743.75299614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38225155 eV
energy without entropy = -101.39948802 energy(sigma->0) = -101.38799704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8712241E+01 (-0.3097948E+01)
number of electron 49.9999959 magnetization
augmentation part 2.1363644 magnetization
Broyden mixing:
rms(total) = 0.11924E+01 rms(broyden)= 0.11920E+01
rms(prec ) = 0.13250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -2967.20342754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96100567
PAW double counting = 3165.99003890 -3104.39168134
entropy T*S EENTRO = 0.01967013
eigenvalues EBANDS = -638.26519628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67001039 eV
energy without entropy = -92.68968053 energy(sigma->0) = -92.67656710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8765613E+00 (-0.1738238E+00)
number of electron 49.9999960 magnetization
augmentation part 2.0499804 magnetization
Broyden mixing:
rms(total) = 0.48000E+00 rms(broyden)= 0.47993E+00
rms(prec ) = 0.58334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
1.1154 1.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -2993.85958130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16660896
PAW double counting = 4897.31900404 -4835.85273560
entropy T*S EENTRO = 0.01668228
eigenvalues EBANDS = -612.80300756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79344911 eV
energy without entropy = -91.81013140 energy(sigma->0) = -91.79900987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3769036E+00 (-0.5461563E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0683637 magnetization
Broyden mixing:
rms(total) = 0.16136E+00 rms(broyden)= 0.16134E+00
rms(prec ) = 0.21962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.1937 1.1135 1.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3009.46893950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47828256
PAW double counting = 5677.75364224 -5616.30147644
entropy T*S EENTRO = 0.01461835
eigenvalues EBANDS = -598.11225278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41654550 eV
energy without entropy = -91.43116385 energy(sigma->0) = -91.42141829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7939553E-01 (-0.1330352E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0712626 magnetization
Broyden mixing:
rms(total) = 0.41978E-01 rms(broyden)= 0.41957E-01
rms(prec ) = 0.84254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5880
2.4451 1.1018 1.1018 1.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3025.01933213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47428919
PAW double counting = 5978.28213788 -5916.88216321
entropy T*S EENTRO = 0.01448718
eigenvalues EBANDS = -583.42614894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33714997 eV
energy without entropy = -91.35163715 energy(sigma->0) = -91.34197903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7757337E-02 (-0.4651271E-02)
number of electron 49.9999960 magnetization
augmentation part 2.0600947 magnetization
Broyden mixing:
rms(total) = 0.30814E-01 rms(broyden)= 0.30802E-01
rms(prec ) = 0.52903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6658
2.5135 2.5135 0.9554 1.1732 1.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3035.04519119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87194228
PAW double counting = 5992.92380480 -5931.54036730
entropy T*S EENTRO = 0.01495780
eigenvalues EBANDS = -573.77411909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32939264 eV
energy without entropy = -91.34435044 energy(sigma->0) = -91.33437857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4976822E-02 (-0.1556017E-02)
number of electron 49.9999960 magnetization
augmentation part 2.0684327 magnetization
Broyden mixing:
rms(total) = 0.15918E-01 rms(broyden)= 0.15909E-01
rms(prec ) = 0.30168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6822
2.8476 1.9987 1.9987 0.9408 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3036.00133775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76088656
PAW double counting = 5906.55589825 -5845.12203318
entropy T*S EENTRO = 0.01491947
eigenvalues EBANDS = -572.76228287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33436946 eV
energy without entropy = -91.34928893 energy(sigma->0) = -91.33934262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2771181E-02 (-0.2937697E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0684104 magnetization
Broyden mixing:
rms(total) = 0.11470E-01 rms(broyden)= 0.11469E-01
rms(prec ) = 0.19272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8190
3.7518 2.4899 2.1849 1.1699 1.1699 0.9319 1.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3039.00766671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86925043
PAW double counting = 5930.67597996 -5869.24202528
entropy T*S EENTRO = 0.01491129
eigenvalues EBANDS = -569.86717040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33714064 eV
energy without entropy = -91.35205194 energy(sigma->0) = -91.34211107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3718441E-02 (-0.2876952E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0642271 magnetization
Broyden mixing:
rms(total) = 0.58192E-02 rms(broyden)= 0.58126E-02
rms(prec ) = 0.96110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
4.3589 2.4937 2.2533 1.5175 0.9692 1.0216 1.1480 1.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3040.94418201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90309968
PAW double counting = 5937.18260196 -5875.75349152
entropy T*S EENTRO = 0.01500948
eigenvalues EBANDS = -567.96347674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34085908 eV
energy without entropy = -91.35586856 energy(sigma->0) = -91.34586224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3200922E-02 (-0.9367856E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0661326 magnetization
Broyden mixing:
rms(total) = 0.27277E-02 rms(broyden)= 0.27248E-02
rms(prec ) = 0.48421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9680
5.7173 2.7164 2.3346 1.7444 1.1002 1.1002 0.9292 1.0348 1.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3041.04714908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88272992
PAW double counting = 5933.51046344 -5872.07715073
entropy T*S EENTRO = 0.01503890
eigenvalues EBANDS = -567.84757251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34406000 eV
energy without entropy = -91.35909890 energy(sigma->0) = -91.34907297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1275173E-02 (-0.1647067E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0656784 magnetization
Broyden mixing:
rms(total) = 0.17958E-02 rms(broyden)= 0.17953E-02
rms(prec ) = 0.31319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9515
6.0911 2.7669 2.1301 2.1301 0.9525 0.9525 1.1539 1.1539 1.0921 1.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3041.29252810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88976754
PAW double counting = 5936.09318359 -5874.66256118
entropy T*S EENTRO = 0.01503800
eigenvalues EBANDS = -567.60781509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34533518 eV
energy without entropy = -91.36037318 energy(sigma->0) = -91.35034784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1078093E-02 (-0.1424611E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0659420 magnetization
Broyden mixing:
rms(total) = 0.10194E-02 rms(broyden)= 0.10182E-02
rms(prec ) = 0.17750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0491
6.9231 3.3454 2.5760 1.9790 1.4210 1.1610 1.1610 0.9438 0.9438 1.0427
1.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3041.20570741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88138988
PAW double counting = 5932.39576887 -5870.96357597
entropy T*S EENTRO = 0.01500609
eigenvalues EBANDS = -567.68887480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34641327 eV
energy without entropy = -91.36141936 energy(sigma->0) = -91.35141530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4120211E-03 (-0.3370358E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0658356 magnetization
Broyden mixing:
rms(total) = 0.10012E-02 rms(broyden)= 0.10011E-02
rms(prec ) = 0.13599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0491
7.1494 3.5409 2.5826 2.1531 1.7995 1.1482 1.1482 0.9256 0.9667 0.9667
1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3041.24735137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88383319
PAW double counting = 5934.00829765 -5872.57675438
entropy T*S EENTRO = 0.01501293
eigenvalues EBANDS = -567.64944339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34682529 eV
energy without entropy = -91.36183822 energy(sigma->0) = -91.35182960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1860086E-03 (-0.2802947E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0657693 magnetization
Broyden mixing:
rms(total) = 0.41963E-03 rms(broyden)= 0.41899E-03
rms(prec ) = 0.58047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1068
7.4624 4.2855 2.5602 2.5602 1.7641 1.1379 1.1379 1.1576 1.1576 1.2526
0.9570 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3041.21070073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88215217
PAW double counting = 5932.70719836 -5871.27542277
entropy T*S EENTRO = 0.01502883
eigenvalues EBANDS = -567.68484723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34701130 eV
energy without entropy = -91.36204013 energy(sigma->0) = -91.35202091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7265254E-04 (-0.6795318E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0657502 magnetization
Broyden mixing:
rms(total) = 0.29710E-03 rms(broyden)= 0.29703E-03
rms(prec ) = 0.39661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1028
7.7457 4.4819 2.6780 2.4894 1.9198 1.5984 1.1435 1.1435 1.1503 1.1503
0.9590 0.9590 1.0101 1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3041.19870757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88165634
PAW double counting = 5932.81612421 -5871.38437439
entropy T*S EENTRO = 0.01502560
eigenvalues EBANDS = -567.69638822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34708395 eV
energy without entropy = -91.36210956 energy(sigma->0) = -91.35209249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2410477E-04 (-0.3555039E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0656777 magnetization
Broyden mixing:
rms(total) = 0.14746E-03 rms(broyden)= 0.14730E-03
rms(prec ) = 0.20123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0811
7.8040 4.6885 2.7101 2.5421 1.9833 1.1724 1.1724 1.4442 1.4442 1.1697
1.1697 1.0822 0.9292 0.9520 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3041.21487211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88271475
PAW double counting = 5933.40148736 -5871.96996347
entropy T*S EENTRO = 0.01502292
eigenvalues EBANDS = -567.68107758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34710806 eV
energy without entropy = -91.36213098 energy(sigma->0) = -91.35211570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1016411E-04 (-0.1396249E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0656684 magnetization
Broyden mixing:
rms(total) = 0.11118E-03 rms(broyden)= 0.11112E-03
rms(prec ) = 0.14696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1024
7.9783 5.0863 3.1049 2.6323 2.1370 1.8893 1.1644 1.1644 1.1763 1.1763
1.2151 1.2151 0.9463 0.9463 0.9035 0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3041.21405803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88269203
PAW double counting = 5933.21179370 -5871.78026499
entropy T*S EENTRO = 0.01502130
eigenvalues EBANDS = -567.68188230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34711822 eV
energy without entropy = -91.36213953 energy(sigma->0) = -91.35212532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2416293E-05 (-0.5494461E-07)
number of electron 49.9999960 magnetization
augmentation part 2.0656684 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.58442887
-Hartree energ DENC = -3041.21139756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88251524
PAW double counting = 5933.12014192 -5871.68857936
entropy T*S EENTRO = 0.01502095
eigenvalues EBANDS = -567.68440190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34712064 eV
energy without entropy = -91.36214159 energy(sigma->0) = -91.35212762
--------------------------------------------------------------------------------------------------------
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 -79.7294 2 -79.7320 3 -79.7242 4 -79.7624 5 -93.1461
6 -93.1460 7 -93.1691 8 -93.1445 9 -39.6918 10 -39.6470
11 -39.6792 12 -39.6461 13 -39.7092 14 -39.7212 15 -40.4800
16 -39.6857 17 -39.6760 18 -40.4763
E-fermi : -5.7076 XC(G=0): -2.5997 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3464 2.00000
2 -23.8230 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
13.688 -16.772 -0.032 -0.021 -0.000 0.040 0.026 0.000
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-0.021 0.026 0.011 -10.255 0.061 -0.014 12.668 -0.082
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0.000 -0.000 0.050 -0.082 12.813 -0.067 0.110 -15.764
total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.051 -0.083 0.429 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 260.37253 1187.93144 -373.72159 -32.27069 -50.69249 -715.83966
Hartree 927.11977 1646.02461 468.06362 -30.21649 -36.58392 -465.09227
E(xc) -204.56853 -204.06425 -204.99669 0.09255 -0.01884 -0.60414
Local -1763.00895 -3391.56390 -686.97125 65.88227 86.40770 1157.61451
n-local 14.58126 13.97027 15.55264 -0.76055 0.16638 0.92899
augment 7.56027 7.02798 8.02470 0.01505 0.02286 0.75323
Kinetic 747.83139 730.74126 763.65677 -2.54099 0.59475 21.99244
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5792044 -2.3995433 -2.8587396 0.2011450 -0.1035549 -0.2468982
in kB -4.1323428 -3.8444939 -4.5802077 0.3222700 -0.1659133 -0.3955747
external PRESSURE = -4.1856815 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
-----------------------------------------------------------------------------------------------
-.299E+02 0.176E+03 0.634E+02 0.298E+02 -.189E+03 -.718E+02 0.226E-01 0.130E+02 0.843E+01 0.705E-04 -.234E-03 -.869E-04
-.164E+03 -.533E+02 0.126E+03 0.176E+03 0.571E+02 -.138E+03 -.115E+02 -.377E+01 0.120E+02 0.181E-03 0.127E-03 -.287E-03
0.965E+02 0.607E+02 -.191E+03 -.971E+02 -.673E+02 0.212E+03 0.609E+00 0.658E+01 -.205E+02 -.150E-03 0.641E-04 0.215E-03
0.964E+02 -.147E+03 0.344E+02 -.110E+03 0.154E+03 -.444E+02 0.131E+02 -.654E+01 0.101E+02 -.319E-04 0.170E-03 0.769E-04
0.112E+03 0.141E+03 -.110E+02 -.114E+03 -.143E+03 0.107E+02 0.253E+01 0.257E+01 0.350E+00 -.561E-04 -.543E-04 0.882E-04
-.163E+03 0.892E+02 0.376E+02 0.166E+03 -.909E+02 -.376E+02 -.313E+01 0.168E+01 0.405E-01 -.922E-05 0.460E-03 -.146E-03
0.100E+03 -.981E+02 -.132E+03 -.101E+03 0.100E+03 0.135E+03 0.145E+01 -.187E+01 -.218E+01 0.393E-05 0.403E-04 0.118E-03
-.651E+02 -.156E+03 0.709E+02 0.659E+02 0.160E+03 -.716E+02 -.829E+00 -.324E+01 0.717E+00 0.224E-03 -.328E-03 -.134E-03
0.917E+01 0.416E+02 -.295E+02 -.914E+01 -.442E+02 0.314E+02 -.150E-01 0.263E+01 -.186E+01 -.926E-05 -.416E-04 0.268E-04
0.440E+02 0.158E+02 0.289E+02 -.463E+02 -.159E+02 -.310E+02 0.237E+01 0.104E+00 0.210E+01 -.128E-04 -.672E-05 0.274E-05
-.279E+02 0.261E+02 0.405E+02 0.290E+02 -.276E+02 -.432E+02 -.107E+01 0.145E+01 0.268E+01 -.376E-05 0.573E-05 -.328E-04
-.435E+02 0.132E+02 -.292E+02 0.455E+02 -.134E+02 0.316E+02 -.206E+01 0.296E+00 -.239E+01 0.125E-04 0.235E-04 0.163E-04
0.496E+02 -.193E+02 -.102E+02 -.527E+02 0.201E+02 0.100E+02 0.308E+01 -.855E+00 0.204E+00 0.681E-05 0.985E-06 0.338E-04
-.890E+01 -.243E+02 -.484E+02 0.103E+02 0.254E+02 0.511E+02 -.140E+01 -.117E+01 -.261E+01 0.483E-05 0.205E-04 0.351E-04
-.138E+01 -.150E+02 0.413E+01 0.421E+01 0.195E+02 -.357E+01 -.273E+01 -.427E+01 -.548E+00 0.154E-04 -.275E-04 0.124E-04
0.493E+01 -.283E+02 0.466E+02 -.577E+01 0.296E+02 -.495E+02 0.869E+00 -.124E+01 0.285E+01 0.186E-04 0.234E-05 -.267E-04
-.341E+02 -.379E+02 -.167E+02 0.360E+02 0.399E+02 0.184E+02 -.187E+01 -.194E+01 -.170E+01 -.217E-04 -.202E-05 -.691E-05
0.235E+02 0.823E+01 0.884E+01 -.263E+02 -.127E+02 -.942E+01 0.275E+01 0.430E+01 0.553E+00 0.515E-04 0.248E-04 0.197E-04
-----------------------------------------------------------------------------------------------
-.229E+01 -.770E+01 -.827E+01 0.355E-14 -.135E-12 -.444E-13 0.227E+01 0.768E+01 0.826E+01 0.295E-03 0.245E-03 -.758E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72343 2.24884 4.93504 -0.012310 -0.017198 0.005965
5.92093 4.56036 4.19698 -0.027852 0.033242 0.012842
3.13652 3.49665 6.75253 0.015892 -0.035279 -0.040725
3.73272 5.70840 5.32234 -0.099496 -0.064450 0.066638
3.31266 2.18715 5.76779 -0.043308 -0.012885 0.022044
6.13748 2.96701 4.51836 -0.006762 -0.047991 0.004048
3.00371 5.13512 6.67944 -0.016205 0.027367 -0.020262
5.11384 5.96211 4.47555 0.056497 0.009014 -0.038489
3.32116 0.97625 6.62433 0.015735 0.002275 0.052938
2.19844 2.14436 4.78163 -0.007125 0.017745 -0.014892
6.63073 2.30387 3.28762 0.022058 0.003046 -0.041314
7.10271 2.82989 5.64285 0.019695 0.008399 0.023169
1.57464 5.52792 6.58934 -0.035980 -0.020042 0.027181
3.66045 5.68490 7.89514 0.012607 0.014530 0.004758
3.11079 9.10746 4.74517 0.096332 0.146991 0.013024
4.72033 6.53547 3.16659 0.029470 0.041847 -0.037974
5.98833 6.86715 5.26508 0.078102 0.046244 -0.011332
2.71199 8.48226 4.66480 -0.097350 -0.152854 -0.027619
-----------------------------------------------------------------------------------
total drift: -0.024883 -0.019123 -0.007322
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3471206373 eV
energy without entropy= -91.3621415876 energy(sigma->0) = -91.35212762
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.220
2 1.234 2.979 0.005 4.218
3 1.238 2.968 0.005 4.211
4 1.236 2.977 0.005 4.218
5 0.672 0.957 0.307 1.936
6 0.671 0.957 0.310 1.939
7 0.673 0.958 0.305 1.936
8 0.673 0.959 0.310 1.941
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.911
User time (sec): 157.195
System time (sec): 0.716
Elapsed time (sec): 158.082
Maximum memory used (kb): 891272.
Average memory used (kb): N/A
Minor page faults: 160688
Major page faults: 0
Voluntary context switches: 4433